CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193707_p0 (2536235)

Formula C₅₀H₅₉Cl₂N₇O₈S

MW 989.02

InChIKey KUOHKJIOVPXKOP-IEWWAVOBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 68

Number_Rings 7

Number_Bonds 133

Rotat_Bonds 27

Unbranched_Chain 9

Chiral_Centers 3

ONatoms 15

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 5.49

logP 7.8157

PSA 214.48

MR 266.224

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.84834

PM7_Total_Energy_ev -11313.83207

PM7_Electronic_Energy_ev -165278.09431

PM7_Dipole_Debye 5.65279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.383

PM7_LUMO_Energy_ev -0.968

PM7_COSMO_Area_square_ang 771.97

PM7_COSMO_Volue_cubic_ang 1209.22

PM7_Electron_Affinity_ev 0.968

PM7_Ionization_Energy_ev 8.383

PM7_Energy_Gap_ev 7.415

PM7_Global_Hardness_ev 3.7075

PM7_Global_Softness_ev 0.26972353337828725

PM7_Chemical_Potential_ev -4.6755

PM7_Electronigativity_ev 4.6755

PM7_Back_Donation_Energy_ev -0.926875

PM7_Electrophilicity_ev 2.948118712070128

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-2-[3-[2-[2-[2-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-4-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-2-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

SMILES c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCOCCOCCOc4ccc(cc4CNC(=O)Cc5ccc(c(c5)Cl)Cl)c6cn7c(n6)CCC7)O

Canonical_SMILES O[C@H]1CN([C@@H](C1)C(=O)NCc1ccc(cc1)c1scnc1C)C(=O)[C@H](C(C)(C)C)NC(=O)CCOCCOCCOc1ccc(cc1CNC(=O)Cc1ccc(c(c1)Cl)Cl)c1cn2c(n1)CCC2

InChI 1/C50H59Cl2N7O8S/c1-31-46(68-30-55-31)34-10-7-32(8-11-34)26-54-48(63)41-25-37(60)28-59(41)49(64)47(50(2,3)4)57-44(61)15-17-65-18-19-66-20-21-67-42-14-12-35(40-29-58-16-5-6-43(58)56-40)24-36(42)27-53-45(62)23-33-9-13-38(51)39(52)22-33/h7-14,22,24,29-30,37,41,47,60H,5-6,15-21,23,25-28H2,1-4H3,(H,53,62)(H,54,63)(H,57,61)/f/h53-54,57H

InChI_3D 1S/C50H59Cl2N7O8S/c1-31-46(68-30-55-31)34-10-7-32(8-11-34)26-54-48(63)41-25-37(60)28-59(41)49(64)47(50(2,3)4)57-44(61)15-17-65-18-19-66-20-21-67-42-14-12-35(40-29-58-16-5-6-43(58)56-40)24-36(42)27-53-45(62)23-33-9-13-38(51)39(52)22-33/h7-14,22,24,29-30,37,41,47,60H,5-6,15-21,23,25-28H2,1-4H3,(H,53,62)(H,54,63)(H,57,61)/t37-,41+,47-/m1/s1

AuxInfo 1/1/N:36,37,38,39,30,29,4,5,6,1,2,3,8,7,43,32,44,47,48,46,45,10,40,9,31,41,42,33,11,12,23,15,16,13,14,17,35,19,20,21,34,18,24,28,27,22,49,25,26,50,67,68,56,55,51,52,57,53,54,62,61,60,58,59,64,65,63,66/E:(2,3,4)(7,8)(10,11)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;d3;d6;;;;;s1d2;s3d9;s4d5;s6d10;s9;s7d17;s8;s10d19;d11s14;s13;d22;;;;;;s24;s29;;s30;;s25s31;s31s33;s23;;;;s16s27;s15;s17;s28;s43;;s45;;s47;s26;s37s38s39s49;d12s23;s21d24;s11s24s32;s26s33s34;s25s41;s27s42;s28s49;d25;d26;d27;d28;s35;s18s45;s44s47;s46s48;s12s22;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s55;s56;s57;s62;/rC:-15.2668,-6.0113,0;-16.3037,-7.4024,0;-1.5062,-.8524,0;-14.4609,-6.6121,0;-15.4977,-8.0032,0;-6.4484,4.41,0;-2.5113,-.8422,0;-6.9409,5.2804,0;-1.4887,.8825,0;-4.9358,5.2602,0;.5961,.8031,0;-18.5198,-5.2921,0;-16.1841,-6.4096,0;-.9999,.0101,0;-14.5722,-7.611,0;-5.4485,4.3955,0;-2.4938,.8927,0;-3.0102,.0303,0;-6.4282,6.145,0;-5.4231,6.1393,0;;-16.9859,-5.812,0;-16.9707,-4.8121,0;1.5339,-.5155,0;-12.0502,-8.4107,0;-9.4669,-8.9314,0;-4.4711,2.6506,0;-8.5885,-7.7081,0;2.4888,-.8311,0;3.084,-.0206,0;-11.928,-9.7418,0;2.4969,.796,0;-10.4549,-10.4204,0;-11.2484,-9.0083,0;-11.4374,-10.6149,0;-16.1536,-4.2356,0;-6.884,-10.4575,0;-8.2537,-10.8097,0;-7.2363,-9.0878,0;-4.9598,3.5231,0;-13.7704,-8.2086,0;-2.9825,1.7651,0;-8.0798,-6.8472,0;-7.5711,-5.9862,0;-4.5189,-.8206,0;-5.0276,-1.6815,0;-6.5537,-4.2643,0;-6.045,-3.4034,0;-8.6059,-9.4401,0;-7.745,-9.9488,0;-17.9191,-4.4906,0;.5797,-.8148,0;1.544,.4845,0;-10.3379,-9.4226,0;-12.9687,-8.8062,0;-3.4712,2.6376,0;-8.0972,-8.5791,0;-11.9336,-7.4175,0;-9.4568,-7.9314,0;-4.9823,1.7912,0;-9.5884,-7.698,0;-10.9186,-12.2862,0;-4.0102,.0404,0;-7.0624,-5.1253,0;-5.5363,-2.5424,0;-17.94,-6.1123,0;-6.9208,7.0153,0;-4.9131,6.9995,0;-15.2092,-5.5147,0;-16.7632,-7.5996,0;-1.2599,-1.2875,0;-14.0022,-6.4129,0;-15.5575,-8.4996,0;-6.7034,3.9799,0;-2.7644,-1.2735,0;-7.4409,5.2854,0;-1.2337,1.3126,0;-4.4359,5.2529,0;.4464,1.2802,0;-19.0198,-5.2852,0;2.9205,-1.0833,0;2.2831,-1.2868,0;3.4572,.3121,0;3.4539,-.357,0;-12.3362,-10.0306,0;-12.2576,-9.3658,0;2.2937,1.2529,0;2.9306,1.0448,0;-9.9549,-10.4267,0;-10.4092,-10.9183,0;-10.994,-8.5779,0;-11.8966,-10.8126,0;-16.4418,-3.827,0;-15.8653,-4.6441,0;-15.745,-3.9474,0;-6.6297,-10.027,0;-7.1384,-10.8879,0;-6.4536,-10.7118,0;-7.8232,-11.0641,0;-8.6841,-10.5554,0;-8.508,-11.2402,0;-7.6667,-8.8335,0;-6.8058,-9.3422,0;-6.9819,-8.6574,0;-4.5236,3.7674,0;-5.396,3.2787,0;-14.0693,-8.6095,0;-13.4716,-7.8077,0;-3.4187,1.5208,0;-2.5463,2.0095,0;-8.5102,-6.5928,0;-7.6493,-7.1015,0;-8.0016,-5.7319,0;-7.1406,-6.2406,0;-4.9494,-.5662,0;-4.0884,-1.0749,0;-4.5971,-1.9358,0;-5.4581,-1.4271,0;-6.1232,-4.5187,0;-6.9842,-4.01,0;-6.4755,-3.149,0;-5.6145,-3.6577,0;-8.8603,-9.8705,0;-13.027,-9.3028,0;-3.2156,3.0673,0;-7.5972,-8.5842,0;-11.2581,-12.6533,0;

Duplicates CHEMBL5193707_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193707_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193707_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193707_p0.sdf

Formula	C₅₀H₅₉Cl₂N₇O₈S
MW	989.02
InChIKey	KUOHKJIOVPXKOP-IEWWAVOBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	68
Number_Rings	7
Number_Bonds	133
Rotat_Bonds	27
Unbranched_Chain	9
Chiral_Centers	3
ONatoms	15
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	5.49
logP	7.8157
PSA	214.48
MR	266.224
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.84834
PM7_Total_Energy_ev	-11313.83207
PM7_Electronic_Energy_ev	-165278.09431
PM7_Dipole_Debye	5.65279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.383
PM7_LUMO_Energy_ev	-0.968
PM7_COSMO_Area_square_ang	771.97
PM7_COSMO_Volue_cubic_ang	1209.22
PM7_Electron_Affinity_ev	0.968
PM7_Ionization_Energy_ev	8.383
PM7_Energy_Gap_ev	7.415
PM7_Global_Hardness_ev	3.7075
PM7_Global_Softness_ev	0.26972353337828725
PM7_Chemical_Potential_ev	-4.6755
PM7_Electronigativity_ev	4.6755
PM7_Back_Donation_Energy_ev	-0.926875
PM7_Electrophilicity_ev	2.948118712070128
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-2-[3-[2-[2-[2-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-4-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-2-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCOCCOCCOc4ccc(cc4CNC(=O)Cc5ccc(c(c5)Cl)Cl)c6cn7c(n6)CCC7)O
Canonical_SMILES	O[C@H]1CN([C@@H](C1)C(=O)NCc1ccc(cc1)c1scnc1C)C(=O)[C@H](C(C)(C)C)NC(=O)CCOCCOCCOc1ccc(cc1CNC(=O)Cc1ccc(c(c1)Cl)Cl)c1cn2c(n1)CCC2
InChI	1/C50H59Cl2N7O8S/c1-31-46(68-30-55-31)34-10-7-32(8-11-34)26-54-48(63)41-25-37(60)28-59(41)49(64)47(50(2,3)4)57-44(61)15-17-65-18-19-66-20-21-67-42-14-12-35(40-29-58-16-5-6-43(58)56-40)24-36(42)27-53-45(62)23-33-9-13-38(51)39(52)22-33/h7-14,22,24,29-30,37,41,47,60H,5-6,15-21,23,25-28H2,1-4H3,(H,53,62)(H,54,63)(H,57,61)/f/h53-54,57H
InChI_3D	1S/C50H59Cl2N7O8S/c1-31-46(68-30-55-31)34-10-7-32(8-11-34)26-54-48(63)41-25-37(60)28-59(41)49(64)47(50(2,3)4)57-44(61)15-17-65-18-19-66-20-21-67-42-14-12-35(40-29-58-16-5-6-43(58)56-40)24-36(42)27-53-45(62)23-33-9-13-38(51)39(52)22-33/h7-14,22,24,29-30,37,41,47,60H,5-6,15-21,23,25-28H2,1-4H3,(H,53,62)(H,54,63)(H,57,61)/t37-,41+,47-/m1/s1
AuxInfo	1/1/N:36,37,38,39,30,29,4,5,6,1,2,3,8,7,43,32,44,47,48,46,45,10,40,9,31,41,42,33,11,12,23,15,16,13,14,17,35,19,20,21,34,18,24,28,27,22,49,25,26,50,67,68,56,55,51,52,57,53,54,62,61,60,58,59,64,65,63,66/E:(2,3,4)(7,8)(10,11)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;d3;d6;;;;;s1d2;s3d9;s4d5;s6d10;s9;s7d17;s8;s10d19;d11s14;s13;d22;;;;;;s24;s29;;s30;;s25s31;s31s33;s23;;;;s16s27;s15;s17;s28;s43;;s45;;s47;s26;s37s38s39s49;d12s23;s21d24;s11s24s32;s26s33s34;s25s41;s27s42;s28s49;d25;d26;d27;d28;s35;s18s45;s44s47;s46s48;s12s22;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s55;s56;s57;s62;/rC:-15.2668,-6.0113,0;-16.3037,-7.4024,0;-1.5062,-.8524,0;-14.4609,-6.6121,0;-15.4977,-8.0032,0;-6.4484,4.41,0;-2.5113,-.8422,0;-6.9409,5.2804,0;-1.4887,.8825,0;-4.9358,5.2602,0;.5961,.8031,0;-18.5198,-5.2921,0;-16.1841,-6.4096,0;-.9999,.0101,0;-14.5722,-7.611,0;-5.4485,4.3955,0;-2.4938,.8927,0;-3.0102,.0303,0;-6.4282,6.145,0;-5.4231,6.1393,0;;-16.9859,-5.812,0;-16.9707,-4.8121,0;1.5339,-.5155,0;-12.0502,-8.4107,0;-9.4669,-8.9314,0;-4.4711,2.6506,0;-8.5885,-7.7081,0;2.4888,-.8311,0;3.084,-.0206,0;-11.928,-9.7418,0;2.4969,.796,0;-10.4549,-10.4204,0;-11.2484,-9.0083,0;-11.4374,-10.6149,0;-16.1536,-4.2356,0;-6.884,-10.4575,0;-8.2537,-10.8097,0;-7.2363,-9.0878,0;-4.9598,3.5231,0;-13.7704,-8.2086,0;-2.9825,1.7651,0;-8.0798,-6.8472,0;-7.5711,-5.9862,0;-4.5189,-.8206,0;-5.0276,-1.6815,0;-6.5537,-4.2643,0;-6.045,-3.4034,0;-8.6059,-9.4401,0;-7.745,-9.9488,0;-17.9191,-4.4906,0;.5797,-.8148,0;1.544,.4845,0;-10.3379,-9.4226,0;-12.9687,-8.8062,0;-3.4712,2.6376,0;-8.0972,-8.5791,0;-11.9336,-7.4175,0;-9.4568,-7.9314,0;-4.9823,1.7912,0;-9.5884,-7.698,0;-10.9186,-12.2862,0;-4.0102,.0404,0;-7.0624,-5.1253,0;-5.5363,-2.5424,0;-17.94,-6.1123,0;-6.9208,7.0153,0;-4.9131,6.9995,0;-15.2092,-5.5147,0;-16.7632,-7.5996,0;-1.2599,-1.2875,0;-14.0022,-6.4129,0;-15.5575,-8.4996,0;-6.7034,3.9799,0;-2.7644,-1.2735,0;-7.4409,5.2854,0;-1.2337,1.3126,0;-4.4359,5.2529,0;.4464,1.2802,0;-19.0198,-5.2852,0;2.9205,-1.0833,0;2.2831,-1.2868,0;3.4572,.3121,0;3.4539,-.357,0;-12.3362,-10.0306,0;-12.2576,-9.3658,0;2.2937,1.2529,0;2.9306,1.0448,0;-9.9549,-10.4267,0;-10.4092,-10.9183,0;-10.994,-8.5779,0;-11.8966,-10.8126,0;-16.4418,-3.827,0;-15.8653,-4.6441,0;-15.745,-3.9474,0;-6.6297,-10.027,0;-7.1384,-10.8879,0;-6.4536,-10.7118,0;-7.8232,-11.0641,0;-8.6841,-10.5554,0;-8.508,-11.2402,0;-7.6667,-8.8335,0;-6.8058,-9.3422,0;-6.9819,-8.6574,0;-4.5236,3.7674,0;-5.396,3.2787,0;-14.0693,-8.6095,0;-13.4716,-7.8077,0;-3.4187,1.5208,0;-2.5463,2.0095,0;-8.5102,-6.5928,0;-7.6493,-7.1015,0;-8.0016,-5.7319,0;-7.1406,-6.2406,0;-4.9494,-.5662,0;-4.0884,-1.0749,0;-4.5971,-1.9358,0;-5.4581,-1.4271,0;-6.1232,-4.5187,0;-6.9842,-4.01,0;-6.4755,-3.149,0;-5.6145,-3.6577,0;-8.8603,-9.8705,0;-13.027,-9.3028,0;-3.2156,3.0673,0;-7.5972,-8.5842,0;-11.2581,-12.6533,0;
Duplicates	CHEMBL5193707_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193707_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193707_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193707_p0.sdf