CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186240 (2528074)

Formula C₄₂H₅₅N₇O₅

MW 737.94

InChIKey YOHMXXUFVOCCQB-CTWMIZMTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 54

Number_Rings 5

Number_Bonds 113

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.56

logP 6.0615

PSA 152.84

MR 211.74

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.86449

PM7_Total_Energy_ev -8683.38569

PM7_Electronic_Energy_ev -109031.88634

PM7_Dipole_Debye 9.00561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.3

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 696.41

PM7_COSMO_Volue_cubic_ang 956.87

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 9.3

PM7_Energy_Gap_ev 8.512

PM7_Global_Hardness_ev 4.256

PM7_Global_Softness_ev 0.2349624060150376

PM7_Chemical_Potential_ev -5.044

PM7_Electronigativity_ev 5.044

PM7_Back_Donation_Energy_ev -1.064

PM7_Electrophilicity_ev 2.9889492481203006

OPENEYE_Name (2~{S})-~{N}'-(2,2-dimethylpropyl)-2-[[4-[methyl(pyridine-3-carbonyl)amino]piperidine-1-carbonyl]amino]-~{N}-[(1~{S})-3-phenyl-1-[[(1~{R})-tetralin-1-yl]carbamoyl]propyl]butanediamide

SMILES c1ccc(cc1)CCC(C(=O)NC2c3ccccc3CCC2)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)N4CCC(CC4)N(C(=O)c5cccnc5)C

Canonical_SMILES O=C(C[C@@H](C(=O)N[C@H](C(=O)N[C@@H]1CCCc2c1cccc2)CCc1ccccc1)NC(=O)N1CC[C@H](CC1)N(C(=O)c1cccnc1)C)NCC(C)(C)C

InChI 1/C42H55N7O5/c1-42(2,3)28-44-37(50)26-36(47-41(54)49-24-21-32(22-25-49)48(4)40(53)31-16-11-23-43-27-31)39(52)46-35(20-19-29-12-6-5-7-13-29)38(51)45-34-18-10-15-30-14-8-9-17-33(30)34/h5-9,11-14,16-17,23,27,32,34-36H,10,15,18-22,24-26,28H2,1-4H3,(H,44,50)(H,45,51)(H,46,52)(H,47,54)/f/h44-47H

InChI_3D 1S/C42H55N7O5/c1-42(2,3)28-44-37(50)26-36(47-41(54)49-24-21-32(22-25-49)48(4)40(53)31-16-11-23-43-27-31)39(52)46-35(20-19-29-12-6-5-7-13-29)38(51)45-34-18-10-15-30-14-8-9-17-33(30)34/h5-9,11-14,16-17,23,27,32,34-36H,10,15,18-22,24-26,28H2,1-4H3,(H,44,50)(H,45,51)(H,46,52)(H,47,54)/t34-,35+,36+/m1/s1

AuxInfo 1/1/N:32,33,34,35,1,4,5,2,3,24,6,10,11,8,23,7,9,25,36,38,26,27,12,28,29,37,13,39,17,15,14,31,16,30,40,41,19,20,21,18,22,42,43,46,45,47,48,49,44,51,52,53,50,54/E:(1,2,3)(6,7)(12,13)(21,22)(24,25)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;d6;s2;s3;s4;d5;s6;;s7d13;d8;d9s15;d10s11;s14;;;;;s15;s23;s24;;;s26;s27;s16s25;s26s27;;;;;s17;s19;s36;;s20s38;s21s37;s32s33s34s39;d12s13;s22s28s29;s20s30;s19s39;s21s40;s22s41;s18s31s35;d18;d19;d20;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s45;s46;s47;s48;/rC:-2.2989,-7.4885,0;.8786,-11.3613,0;1.2266,-10.4177,0;-1.535,-8.1339,0;-2.1277,-6.5032,0;-.8675,.4975,0;;1.5206,-12.1287,0;2.2167,-10.2416,0;-.5903,-7.7905,0;-1.1829,-6.1599,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.5084,-11.9624,0;2.8552,-11.0184,0;-.4094,-6.8018,0;1.7328,-.0038,0;5.852,-5.7328,0;2.26,-9.0236,0;3.0324,-6.7575,0;4.2739,-4.7103,0;3.1489,-12.7304,0;4.1395,-12.5617,0;4.4863,-11.6177,0;4.2309,-2.0522,0;2.6002,-2.6448,0;4.5742,-2.997,0;2.9436,-3.5896,0;3.8425,-10.8425,0;3.2456,-1.881,0;6.0954,-9.3301,0;7.2542,-8.5195,0;5.2848,-8.1712,0;.8646,-1.5025,0;1.2353,-6.204,0;4.9121,-6.0743,0;1.5769,-7.1439,0;6.4436,-7.3606,0;1.9184,-8.0837,0;3.9723,-6.4159,0;6.2695,-8.3454,0;0,2.0104,0;3.9323,-3.7704,0;3.2447,-9.1977,0;6.6177,-6.3759,0;2.8583,-7.7422,0;3.6307,-5.476,0;1.7313,-1.0038,0;2.5995,.495,0;6.0261,-4.748,0;1.6169,-9.7893,0;2.2667,-6.1143,0;5.2586,-4.8844,0;-2.7689,-7.6592,0;.386,-11.4467,0;.9058,-10.0342,0;-1.6228,-8.6261,0;-2.511,-6.1822,0;-1.3001,.2469,0;0,-.5,0;1.3475,-12.5977,0;2.3897,-9.7725,0;-.2084,-8.1132,0;-1.0973,-5.6672,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.3176,-13.2011,0;2.7149,-12.9787,0;4.6315,-12.6504,0;4.137,-13.0617,0;4.8094,-11.2361,0;4.9184,-11.8693,0;4.2302,-1.5522,0;4.7232,-1.9652,0;2.1669,-2.8942,0;2.2798,-2.261,0;5.0069,-2.7463,0;4.8969,-3.3789,0;2.9414,-4.0896,0;2.451,-3.6752,0;4.2762,-10.5937,0;3.4164,-1.411,0;5.603,-9.243,0;6.5877,-9.4171,0;6.0083,-9.8224,0;7.1671,-9.0118,0;7.3413,-8.0271,0;7.7466,-8.6065,0;5.3718,-7.6789,0;5.1977,-8.6636,0;4.7924,-8.0842,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;1.0645,-5.7341,0;1.7052,-6.0332,0;4.7414,-5.6044,0;5.0829,-6.5443,0;1.107,-7.3147,0;2.0468,-6.9731,0;6.936,-7.4477,0;5.9512,-7.2736,0;1.4485,-8.2545,0;4.1431,-6.8858,0;3.5663,-8.8149,0;7.0877,-6.2051,0;3.2412,-8.0638,0;3.1384,-5.389,0;

Duplicates CHEMBL5186240

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186240.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186240.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186240.sdf

Formula	C₄₂H₅₅N₇O₅
MW	737.94
InChIKey	YOHMXXUFVOCCQB-CTWMIZMTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	54
Number_Rings	5
Number_Bonds	113
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.56
logP	6.0615
PSA	152.84
MR	211.74
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.86449
PM7_Total_Energy_ev	-8683.38569
PM7_Electronic_Energy_ev	-109031.88634
PM7_Dipole_Debye	9.00561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.3
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	696.41
PM7_COSMO_Volue_cubic_ang	956.87
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	9.3
PM7_Energy_Gap_ev	8.512
PM7_Global_Hardness_ev	4.256
PM7_Global_Softness_ev	0.2349624060150376
PM7_Chemical_Potential_ev	-5.044
PM7_Electronigativity_ev	5.044
PM7_Back_Donation_Energy_ev	-1.064
PM7_Electrophilicity_ev	2.9889492481203006
OPENEYE_Name	(2~{S})-~{N}'-(2,2-dimethylpropyl)-2-[[4-[methyl(pyridine-3-carbonyl)amino]piperidine-1-carbonyl]amino]-~{N}-[(1~{S})-3-phenyl-1-[[(1~{R})-tetralin-1-yl]carbamoyl]propyl]butanediamide
SMILES	c1ccc(cc1)CCC(C(=O)NC2c3ccccc3CCC2)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)N4CCC(CC4)N(C(=O)c5cccnc5)C
Canonical_SMILES	O=C(C[C@@H](C(=O)N[C@H](C(=O)N[C@@H]1CCCc2c1cccc2)CCc1ccccc1)NC(=O)N1CC[C@H](CC1)N(C(=O)c1cccnc1)C)NCC(C)(C)C
InChI	1/C42H55N7O5/c1-42(2,3)28-44-37(50)26-36(47-41(54)49-24-21-32(22-25-49)48(4)40(53)31-16-11-23-43-27-31)39(52)46-35(20-19-29-12-6-5-7-13-29)38(51)45-34-18-10-15-30-14-8-9-17-33(30)34/h5-9,11-14,16-17,23,27,32,34-36H,10,15,18-22,24-26,28H2,1-4H3,(H,44,50)(H,45,51)(H,46,52)(H,47,54)/f/h44-47H
InChI_3D	1S/C42H55N7O5/c1-42(2,3)28-44-37(50)26-36(47-41(54)49-24-21-32(22-25-49)48(4)40(53)31-16-11-23-43-27-31)39(52)46-35(20-19-29-12-6-5-7-13-29)38(51)45-34-18-10-15-30-14-8-9-17-33(30)34/h5-9,11-14,16-17,23,27,32,34-36H,10,15,18-22,24-26,28H2,1-4H3,(H,44,50)(H,45,51)(H,46,52)(H,47,54)/t34-,35+,36+/m1/s1
AuxInfo	1/1/N:32,33,34,35,1,4,5,2,3,24,6,10,11,8,23,7,9,25,36,38,26,27,12,28,29,37,13,39,17,15,14,31,16,30,40,41,19,20,21,18,22,42,43,46,45,47,48,49,44,51,52,53,50,54/E:(1,2,3)(6,7)(12,13)(21,22)(24,25)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;d6;s2;s3;s4;d5;s6;;s7d13;d8;d9s15;d10s11;s14;;;;;s15;s23;s24;;;s26;s27;s16s25;s26s27;;;;;s17;s19;s36;;s20s38;s21s37;s32s33s34s39;d12s13;s22s28s29;s20s30;s19s39;s21s40;s22s41;s18s31s35;d18;d19;d20;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s45;s46;s47;s48;/rC:-2.2989,-7.4885,0;.8786,-11.3613,0;1.2266,-10.4177,0;-1.535,-8.1339,0;-2.1277,-6.5032,0;-.8675,.4975,0;;1.5206,-12.1287,0;2.2167,-10.2416,0;-.5903,-7.7905,0;-1.1829,-6.1599,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.5084,-11.9624,0;2.8552,-11.0184,0;-.4094,-6.8018,0;1.7328,-.0038,0;5.852,-5.7328,0;2.26,-9.0236,0;3.0324,-6.7575,0;4.2739,-4.7103,0;3.1489,-12.7304,0;4.1395,-12.5617,0;4.4863,-11.6177,0;4.2309,-2.0522,0;2.6002,-2.6448,0;4.5742,-2.997,0;2.9436,-3.5896,0;3.8425,-10.8425,0;3.2456,-1.881,0;6.0954,-9.3301,0;7.2542,-8.5195,0;5.2848,-8.1712,0;.8646,-1.5025,0;1.2353,-6.204,0;4.9121,-6.0743,0;1.5769,-7.1439,0;6.4436,-7.3606,0;1.9184,-8.0837,0;3.9723,-6.4159,0;6.2695,-8.3454,0;0,2.0104,0;3.9323,-3.7704,0;3.2447,-9.1977,0;6.6177,-6.3759,0;2.8583,-7.7422,0;3.6307,-5.476,0;1.7313,-1.0038,0;2.5995,.495,0;6.0261,-4.748,0;1.6169,-9.7893,0;2.2667,-6.1143,0;5.2586,-4.8844,0;-2.7689,-7.6592,0;.386,-11.4467,0;.9058,-10.0342,0;-1.6228,-8.6261,0;-2.511,-6.1822,0;-1.3001,.2469,0;0,-.5,0;1.3475,-12.5977,0;2.3897,-9.7725,0;-.2084,-8.1132,0;-1.0973,-5.6672,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.3176,-13.2011,0;2.7149,-12.9787,0;4.6315,-12.6504,0;4.137,-13.0617,0;4.8094,-11.2361,0;4.9184,-11.8693,0;4.2302,-1.5522,0;4.7232,-1.9652,0;2.1669,-2.8942,0;2.2798,-2.261,0;5.0069,-2.7463,0;4.8969,-3.3789,0;2.9414,-4.0896,0;2.451,-3.6752,0;4.2762,-10.5937,0;3.4164,-1.411,0;5.603,-9.243,0;6.5877,-9.4171,0;6.0083,-9.8224,0;7.1671,-9.0118,0;7.3413,-8.0271,0;7.7466,-8.6065,0;5.3718,-7.6789,0;5.1977,-8.6636,0;4.7924,-8.0842,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;1.0645,-5.7341,0;1.7052,-6.0332,0;4.7414,-5.6044,0;5.0829,-6.5443,0;1.107,-7.3147,0;2.0468,-6.9731,0;6.936,-7.4477,0;5.9512,-7.2736,0;1.4485,-8.2545,0;4.1431,-6.8858,0;3.5663,-8.8149,0;7.0877,-6.2051,0;3.2412,-8.0638,0;3.1384,-5.389,0;
Duplicates	CHEMBL5186240
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186240.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186240.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186240.sdf