CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193390 (2535885)

Formula C₃₂H₃₈N₄O₇

MW 590.67

InChIKey MSRIXUCOJKCCJJ-SDVDAHEINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.12

logP 4.2588

PSA 155.69

MR 163.89

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.86889

PM7_Total_Energy_ev -7256.00102

PM7_Electronic_Energy_ev -76309.15839

PM7_Dipole_Debye 4.50328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.629

PM7_LUMO_Energy_ev -0.695

PM7_COSMO_Area_square_ang 562.4

PM7_COSMO_Volue_cubic_ang 731.87

PM7_Electron_Affinity_ev 0.695

PM7_Ionization_Energy_ev 8.629

PM7_Energy_Gap_ev 7.934

PM7_Global_Hardness_ev 3.967

PM7_Global_Softness_ev 0.25207965717166625

PM7_Chemical_Potential_ev -4.662

PM7_Electronigativity_ev 4.662

PM7_Back_Donation_Energy_ev -0.99175

PM7_Electrophilicity_ev 2.739380388202672

OPENEYE_Name [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indole-2-carbonyl)amino]-4-methyl-pentanoyl]amino]-2-oxo-4-[(3~{S})-2-oxo-3-piperidyl]butyl] benzoate

SMILES c1ccc(cc1)C(=O)OCC(=O)C(CC2C(=O)NCCC2)NC(=O)C(CC(C)C)NC(=O)c3cc4c([nH]3)cccc4OC

Canonical_SMILES COc1cccc2c1cc([nH]2)C(=O)N[C@H](C(=O)N[C@H](C(=O)COC(=O)c1ccccc1)C[C@@H]1CCCNC1=O)CC(C)C

InChI 1/C32H38N4O7/c1-19(2)15-25(36-31(40)26-17-22-23(34-26)12-7-13-28(22)42-3)30(39)35-24(16-21-11-8-14-33-29(21)38)27(37)18-43-32(41)20-9-5-4-6-10-20/h4-7,9-10,12-13,17,19,21,24-25,34H,8,11,14-16,18H2,1-3H3,(H,33,38)(H,35,39)(H,36,40)/f/h33,35-36H

InChI_3D 1S/C32H38N4O7/c1-19(2)15-25(36-31(40)26-17-22-23(34-26)12-7-13-28(22)42-3)30(39)35-24(16-21-11-8-14-33-29(21)38)27(37)18-43-32(41)20-9-5-4-6-10-20/h4-7,9-10,12-13,17,19,21,24-25,34H,8,11,14-16,18H2,1-3H3,(H,33,38)(H,35,39)(H,36,40)/t21-,24-,25-/m0/s1

AuxInfo 1/1/N:24,25,26,1,2,3,4,20,5,6,21,7,8,22,29,28,9,27,32,11,23,10,12,30,31,14,18,13,15,19,17,16,34,33,36,35,40,37,41,39,38,42,43/E:(1,2)(5,6)(9,10)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;s9;d5s6;s7d10;d8s10;d9;;s11;s14;;;;s20;s20;s15s21;;;;s18;s23;;s18s28;s19s29;s24s25s29;s12s14;s15s22;s17s31;s19s30;d15;d16;d17;d18;d19;s13s26;s16s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;/rC:12.7913,-3.8363,0;11.7912,-3.8392,0;13.2937,-2.9717,0;0,1.0058,0;11.2886,-2.9687,0;12.7911,-2.1012,0;.868,1.5138,0;;2.6938,-.3125,0;1.736,-.0012,0;11.786,-2.0953,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;8.6276,4.1979,0;11.2859,-1.2293,0;4.2858,.5024,0;9.2858,.5026,0;6.7859,-.3635,0;6.6541,3.8427,0;7.3006,3.0798,0;6.996,4.788,0;8.2856,3.2526,0;4.786,-2.3636,0;5.786,-3.3636,0;.0012,-1.9973,0;9.7859,-.3633,0;8.2857,1.5026,0;5.7859,-1.3636,0;8.2858,.5026,0;5.7859,-.3636,0;5.786,-2.3636,0;2.6938,1.3169,0;7.9845,4.9704,0;4.7859,-.3636,0;7.2858,.5025,0;9.6125,4.3706,0;11.7859,-.3632,0;4.7857,1.3684,0;9.7857,1.3687,0;7.2859,-1.2295,0;.8675,-1.4978,0;10.2859,-1.2293,0;13.0413,-4.2693,0;11.5419,-4.2726,0;13.7937,-2.9724,0;-.4337,1.2545,0;10.7886,-2.9702,0;13.0423,-1.6689,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;6.2203,4.0915,0;6.3342,3.4585,0;6.8684,2.8286,0;7.4721,2.6102,0;6.993,5.288,0;6.5033,4.8729,0;8.7781,3.1663,0;4.786,-2.8636,0;4.7859,-1.8636,0;4.286,-2.3637,0;6.286,-3.3636,0;5.286,-3.3636,0;5.7861,-3.8636,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;10.2188,-.1133,0;9.3529,-.6134,0;7.7857,1.5026,0;8.7857,1.5026,0;5.2859,-1.3636,0;6.2859,-1.3636,0;8.2858,.0026,0;5.7858,.1364,0;6.286,-2.3636,0;2.8483,1.7924,0;8.1545,5.4405,0;4.5359,-.7967,0;7.0358,.9355,0;

Duplicates CHEMBL5193390

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193390.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193390.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193390.sdf

Formula	C₃₂H₃₈N₄O₇
MW	590.67
InChIKey	MSRIXUCOJKCCJJ-SDVDAHEINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.12
logP	4.2588
PSA	155.69
MR	163.89
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.86889
PM7_Total_Energy_ev	-7256.00102
PM7_Electronic_Energy_ev	-76309.15839
PM7_Dipole_Debye	4.50328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.629
PM7_LUMO_Energy_ev	-0.695
PM7_COSMO_Area_square_ang	562.4
PM7_COSMO_Volue_cubic_ang	731.87
PM7_Electron_Affinity_ev	0.695
PM7_Ionization_Energy_ev	8.629
PM7_Energy_Gap_ev	7.934
PM7_Global_Hardness_ev	3.967
PM7_Global_Softness_ev	0.25207965717166625
PM7_Chemical_Potential_ev	-4.662
PM7_Electronigativity_ev	4.662
PM7_Back_Donation_Energy_ev	-0.99175
PM7_Electrophilicity_ev	2.739380388202672
OPENEYE_Name	[(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indole-2-carbonyl)amino]-4-methyl-pentanoyl]amino]-2-oxo-4-[(3~{S})-2-oxo-3-piperidyl]butyl] benzoate
SMILES	c1ccc(cc1)C(=O)OCC(=O)C(CC2C(=O)NCCC2)NC(=O)C(CC(C)C)NC(=O)c3cc4c([nH]3)cccc4OC
Canonical_SMILES	COc1cccc2c1cc([nH]2)C(=O)N[C@H](C(=O)N[C@H](C(=O)COC(=O)c1ccccc1)C[C@@H]1CCCNC1=O)CC(C)C
InChI	1/C32H38N4O7/c1-19(2)15-25(36-31(40)26-17-22-23(34-26)12-7-13-28(22)42-3)30(39)35-24(16-21-11-8-14-33-29(21)38)27(37)18-43-32(41)20-9-5-4-6-10-20/h4-7,9-10,12-13,17,19,21,24-25,34H,8,11,14-16,18H2,1-3H3,(H,33,38)(H,35,39)(H,36,40)/f/h33,35-36H
InChI_3D	1S/C32H38N4O7/c1-19(2)15-25(36-31(40)26-17-22-23(34-26)12-7-13-28(22)42-3)30(39)35-24(16-21-11-8-14-33-29(21)38)27(37)18-43-32(41)20-9-5-4-6-10-20/h4-7,9-10,12-13,17,19,21,24-25,34H,8,11,14-16,18H2,1-3H3,(H,33,38)(H,35,39)(H,36,40)/t21-,24-,25-/m0/s1
AuxInfo	1/1/N:24,25,26,1,2,3,4,20,5,6,21,7,8,22,29,28,9,27,32,11,23,10,12,30,31,14,18,13,15,19,17,16,34,33,36,35,40,37,41,39,38,42,43/E:(1,2)(5,6)(9,10)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;s9;d5s6;s7d10;d8s10;d9;;s11;s14;;;;s20;s20;s15s21;;;;s18;s23;;s18s28;s19s29;s24s25s29;s12s14;s15s22;s17s31;s19s30;d15;d16;d17;d18;d19;s13s26;s16s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;/rC:12.7913,-3.8363,0;11.7912,-3.8392,0;13.2937,-2.9717,0;0,1.0058,0;11.2886,-2.9687,0;12.7911,-2.1012,0;.868,1.5138,0;;2.6938,-.3125,0;1.736,-.0012,0;11.786,-2.0953,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;8.6276,4.1979,0;11.2859,-1.2293,0;4.2858,.5024,0;9.2858,.5026,0;6.7859,-.3635,0;6.6541,3.8427,0;7.3006,3.0798,0;6.996,4.788,0;8.2856,3.2526,0;4.786,-2.3636,0;5.786,-3.3636,0;.0012,-1.9973,0;9.7859,-.3633,0;8.2857,1.5026,0;5.7859,-1.3636,0;8.2858,.5026,0;5.7859,-.3636,0;5.786,-2.3636,0;2.6938,1.3169,0;7.9845,4.9704,0;4.7859,-.3636,0;7.2858,.5025,0;9.6125,4.3706,0;11.7859,-.3632,0;4.7857,1.3684,0;9.7857,1.3687,0;7.2859,-1.2295,0;.8675,-1.4978,0;10.2859,-1.2293,0;13.0413,-4.2693,0;11.5419,-4.2726,0;13.7937,-2.9724,0;-.4337,1.2545,0;10.7886,-2.9702,0;13.0423,-1.6689,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;6.2203,4.0915,0;6.3342,3.4585,0;6.8684,2.8286,0;7.4721,2.6102,0;6.993,5.288,0;6.5033,4.8729,0;8.7781,3.1663,0;4.786,-2.8636,0;4.7859,-1.8636,0;4.286,-2.3637,0;6.286,-3.3636,0;5.286,-3.3636,0;5.7861,-3.8636,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;10.2188,-.1133,0;9.3529,-.6134,0;7.7857,1.5026,0;8.7857,1.5026,0;5.2859,-1.3636,0;6.2859,-1.3636,0;8.2858,.0026,0;5.7858,.1364,0;6.286,-2.3636,0;2.8483,1.7924,0;8.1545,5.4405,0;4.5359,-.7967,0;7.0358,.9355,0;
Duplicates	CHEMBL5193390
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193390.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193390.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193390.sdf