CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188550_p0 (2530535)

Formula C₄₈H₅₅Cl₂N₇O₇S

MW 944.97

InChIKey HXWVYVXJBYTQQT-KAWMTLGUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 65

Number_Rings 7

Number_Bonds 126

Rotat_Bonds 24

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 14

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 5.52

logP 7.7991

PSA 205.25

MR 255.525

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.48376

PM7_Total_Energy_ev -10719.35846

PM7_Electronic_Energy_ev -148614.98868

PM7_Dipole_Debye 5.13098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.431

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 749.71

PM7_COSMO_Volue_cubic_ang 1141.04

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 8.431

PM7_Energy_Gap_ev 7.542

PM7_Global_Hardness_ev 3.771

PM7_Global_Softness_ev 0.26518164942985945

PM7_Chemical_Potential_ev -4.66

PM7_Electronigativity_ev 4.66

PM7_Back_Donation_Energy_ev -0.94275

PM7_Electrophilicity_ev 2.879289313179528

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-2-[3-[2-[2-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-4-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-2-yl)phenoxy]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)CCOCCOc4ccc(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)CCOCCOc1ccc(cc1CNC(=O)Cc1ccc(c(c1)Cl)Cl)c1cn2c(n1)CCC2

InChI 1/C48H55Cl2N7O7S/c1-29-44(65-28-53-29)32-10-7-30(8-11-32)24-52-46(61)39-23-35(58)26-57(39)47(62)45(48(2,3)4)55-42(59)15-17-63-18-19-64-40-14-12-33(38-27-56-16-5-6-41(56)54-38)22-34(40)25-51-43(60)21-31-9-13-36(49)37(50)20-31/h7-14,20,22,27-28,35,39,45,58H,5-6,15-19,21,23-26H2,1-4H3,(H,51,60)(H,52,61)(H,55,59)/f/h51-52,55H

InChI_3D 1S/C48H55Cl2N7O7S/c1-29-44(65-28-53-29)32-10-7-30(8-11-32)24-52-46(61)39-23-35(58)26-57(39)47(62)45(48(2,3)4)55-42(59)15-17-63-18-19-64-40-14-12-33(38-27-56-16-5-6-41(56)54-38)22-34(40)25-51-43(60)21-31-9-13-36(49)37(50)20-31/h7-14,20,22,27-28,35,39,45,58H,5-6,15-19,21,23-26H2,1-4H3,(H,51,60)(H,52,61)(H,55,59)/t35-,39+,45-/m1/s1

AuxInfo 1/1/N:36,37,38,39,30,29,4,5,6,1,2,3,8,7,43,32,44,46,45,10,40,9,31,41,42,33,11,12,23,15,16,13,14,17,35,19,20,21,34,18,24,28,27,22,47,25,26,48,64,65,54,53,49,50,55,51,52,60,59,58,56,57,62,61,63/E:(2,3,4)(7,8)(10,11)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;s37s38s39s47;d12s23;s21d24;s11s24s32;s26s33s34;s25s41;s27s42;s28s47;d25;d26;d27;d28;s35;s18s45;s44s46;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;s53;s54;s55;s60;/rC:-14.7992,.6781,0;-13.7624,2.0691,0;-1.5062,-.8524,0;-13.9933,.0773,0;-12.9564,1.4684,0;-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;-16.4179,3.59,0;-14.6797,1.6709,0;-.9999,.0101,0;-13.0678,.4695,0;-5.4485,4.3955,0;-2.4938,.8927,0;-3.0102,.0303,0;-6.4282,6.145,0;-5.4231,6.1393,0;;-15.4815,2.2685,0;-16.4354,1.9682,0;1.5339,-.5155,0;-11.5809,-1.7189,0;-8.9975,-2.2396,0;-4.4711,2.6506,0;-8.1191,-1.0164,0;2.4888,-.8311,0;3.084,-.0206,0;-11.4587,-3.05,0;2.4969,.796,0;-9.9855,-3.7286,0;-10.7791,-2.3165,0;-10.968,-3.9231,0;-16.7543,1.0205,0;-6.4147,-3.7657,0;-7.7843,-4.118,0;-6.7669,-2.3961,0;-4.9598,3.5231,0;-12.266,-.1281,0;-2.9825,1.7651,0;-7.6104,-.1554,0;-6.7495,-.6641,0;-4.5189,-.8206,0;-5.0276,-1.6815,0;-8.1366,-2.7483,0;-7.2756,-3.257,0;-17.0144,2.7853,0;.5797,-.8148,0;1.544,.4845,0;-9.8685,-2.7309,0;-11.4642,-.7258,0;-3.4712,2.6376,0;-7.6279,-1.8874,0;-12.4993,-2.1145,0;-8.9874,-1.2397,0;-4.9823,1.7912,0;-9.1191,-1.0063,0;-10.4493,-5.5945,0;-4.0102,.0404,0;-5.8885,-1.1728,0;-15.4662,3.2687,0;-6.9208,7.0153,0;-4.9131,6.9995,0;-15.2587,.4809,0;-13.7048,2.5658,0;-1.2599,-1.2875,0;-14.0531,-.4191,0;-12.4978,1.6676,0;-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;-16.5674,4.0671,0;2.9205,-1.0833,0;2.2831,-1.2868,0;3.4572,.3121,0;3.4539,-.357,0;-11.8668,-3.3389,0;-11.7883,-2.674,0;2.2937,1.2529,0;2.9306,1.0448,0;-9.4856,-3.735,0;-9.9399,-4.2265,0;-10.5247,-1.8861,0;-11.4273,-4.1208,0;-16.2805,.861,0;-17.2282,1.1799,0;-16.9138,.5466,0;-6.1603,-3.3352,0;-6.669,-4.1962,0;-5.9842,-4.0201,0;-7.3539,-4.3723,0;-8.2148,-3.8636,0;-8.0387,-4.5484,0;-7.1974,-2.1417,0;-6.3365,-2.6504,0;-6.5126,-1.9656,0;-4.5236,3.7674,0;-5.396,3.2787,0;-12.5648,-.529,0;-11.9672,.2728,0;-3.4187,1.5208,0;-2.5463,2.0095,0;-8.0409,.0989,0;-7.3561,.2751,0;-6.4951,-.2336,0;-7.0038,-1.0946,0;-4.9494,-.5662,0;-4.0884,-1.0749,0;-5.2819,-2.112,0;-4.5971,-1.9358,0;-8.3909,-3.1788,0;-11.005,-.528,0;-3.2156,3.0673,0;-7.1279,-1.8924,0;-10.7887,-5.9616,0;

Duplicates CHEMBL5188550_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188550_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188550_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188550_p0.sdf

Formula	C₄₈H₅₅Cl₂N₇O₇S
MW	944.97
InChIKey	HXWVYVXJBYTQQT-KAWMTLGUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	65
Number_Rings	7
Number_Bonds	126
Rotat_Bonds	24
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	14
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	5.52
logP	7.7991
PSA	205.25
MR	255.525
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.48376
PM7_Total_Energy_ev	-10719.35846
PM7_Electronic_Energy_ev	-148614.98868
PM7_Dipole_Debye	5.13098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.431
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	749.71
PM7_COSMO_Volue_cubic_ang	1141.04
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	8.431
PM7_Energy_Gap_ev	7.542
PM7_Global_Hardness_ev	3.771
PM7_Global_Softness_ev	0.26518164942985945
PM7_Chemical_Potential_ev	-4.66
PM7_Electronigativity_ev	4.66
PM7_Back_Donation_Energy_ev	-0.94275
PM7_Electrophilicity_ev	2.879289313179528
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-2-[3-[2-[2-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-4-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-2-yl)phenoxy]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)CCOCCOc4ccc(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)CCOCCOc1ccc(cc1CNC(=O)Cc1ccc(c(c1)Cl)Cl)c1cn2c(n1)CCC2
InChI	1/C48H55Cl2N7O7S/c1-29-44(65-28-53-29)32-10-7-30(8-11-32)24-52-46(61)39-23-35(58)26-57(39)47(62)45(48(2,3)4)55-42(59)15-17-63-18-19-64-40-14-12-33(38-27-56-16-5-6-41(56)54-38)22-34(40)25-51-43(60)21-31-9-13-36(49)37(50)20-31/h7-14,20,22,27-28,35,39,45,58H,5-6,15-19,21,23-26H2,1-4H3,(H,51,60)(H,52,61)(H,55,59)/f/h51-52,55H
InChI_3D	1S/C48H55Cl2N7O7S/c1-29-44(65-28-53-29)32-10-7-30(8-11-32)24-52-46(61)39-23-35(58)26-57(39)47(62)45(48(2,3)4)55-42(59)15-17-63-18-19-64-40-14-12-33(38-27-56-16-5-6-41(56)54-38)22-34(40)25-51-43(60)21-31-9-13-36(49)37(50)20-31/h7-14,20,22,27-28,35,39,45,58H,5-6,15-19,21,23-26H2,1-4H3,(H,51,60)(H,52,61)(H,55,59)/t35-,39+,45-/m1/s1
AuxInfo	1/1/N:36,37,38,39,30,29,4,5,6,1,2,3,8,7,43,32,44,46,45,10,40,9,31,41,42,33,11,12,23,15,16,13,14,17,35,19,20,21,34,18,24,28,27,22,47,25,26,48,64,65,54,53,49,50,55,51,52,60,59,58,56,57,62,61,63/E:(2,3,4)(7,8)(10,11)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;s37s38s39s47;d12s23;s21d24;s11s24s32;s26s33s34;s25s41;s27s42;s28s47;d25;d26;d27;d28;s35;s18s45;s44s46;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;s53;s54;s55;s60;/rC:-14.7992,.6781,0;-13.7624,2.0691,0;-1.5062,-.8524,0;-13.9933,.0773,0;-12.9564,1.4684,0;-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;-16.4179,3.59,0;-14.6797,1.6709,0;-.9999,.0101,0;-13.0678,.4695,0;-5.4485,4.3955,0;-2.4938,.8927,0;-3.0102,.0303,0;-6.4282,6.145,0;-5.4231,6.1393,0;;-15.4815,2.2685,0;-16.4354,1.9682,0;1.5339,-.5155,0;-11.5809,-1.7189,0;-8.9975,-2.2396,0;-4.4711,2.6506,0;-8.1191,-1.0164,0;2.4888,-.8311,0;3.084,-.0206,0;-11.4587,-3.05,0;2.4969,.796,0;-9.9855,-3.7286,0;-10.7791,-2.3165,0;-10.968,-3.9231,0;-16.7543,1.0205,0;-6.4147,-3.7657,0;-7.7843,-4.118,0;-6.7669,-2.3961,0;-4.9598,3.5231,0;-12.266,-.1281,0;-2.9825,1.7651,0;-7.6104,-.1554,0;-6.7495,-.6641,0;-4.5189,-.8206,0;-5.0276,-1.6815,0;-8.1366,-2.7483,0;-7.2756,-3.257,0;-17.0144,2.7853,0;.5797,-.8148,0;1.544,.4845,0;-9.8685,-2.7309,0;-11.4642,-.7258,0;-3.4712,2.6376,0;-7.6279,-1.8874,0;-12.4993,-2.1145,0;-8.9874,-1.2397,0;-4.9823,1.7912,0;-9.1191,-1.0063,0;-10.4493,-5.5945,0;-4.0102,.0404,0;-5.8885,-1.1728,0;-15.4662,3.2687,0;-6.9208,7.0153,0;-4.9131,6.9995,0;-15.2587,.4809,0;-13.7048,2.5658,0;-1.2599,-1.2875,0;-14.0531,-.4191,0;-12.4978,1.6676,0;-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;-16.5674,4.0671,0;2.9205,-1.0833,0;2.2831,-1.2868,0;3.4572,.3121,0;3.4539,-.357,0;-11.8668,-3.3389,0;-11.7883,-2.674,0;2.2937,1.2529,0;2.9306,1.0448,0;-9.4856,-3.735,0;-9.9399,-4.2265,0;-10.5247,-1.8861,0;-11.4273,-4.1208,0;-16.2805,.861,0;-17.2282,1.1799,0;-16.9138,.5466,0;-6.1603,-3.3352,0;-6.669,-4.1962,0;-5.9842,-4.0201,0;-7.3539,-4.3723,0;-8.2148,-3.8636,0;-8.0387,-4.5484,0;-7.1974,-2.1417,0;-6.3365,-2.6504,0;-6.5126,-1.9656,0;-4.5236,3.7674,0;-5.396,3.2787,0;-12.5648,-.529,0;-11.9672,.2728,0;-3.4187,1.5208,0;-2.5463,2.0095,0;-8.0409,.0989,0;-7.3561,.2751,0;-6.4951,-.2336,0;-7.0038,-1.0946,0;-4.9494,-.5662,0;-4.0884,-1.0749,0;-5.2819,-2.112,0;-4.5971,-1.9358,0;-8.3909,-3.1788,0;-11.005,-.528,0;-3.2156,3.0673,0;-7.1279,-1.8924,0;-10.7887,-5.9616,0;
Duplicates	CHEMBL5188550_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188550_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188550_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188550_p0.sdf