CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187784 (2529721)

Formula C₃₁H₃₇N₅O₇

MW 591.66

InChIKey PFYSTXWNQVFKTC-SDVDAHEINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 16

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 1.87

logP 3.6538

PSA 168.58

MR 161.685

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.15272

PM7_Total_Energy_ev -7305.43546

PM7_Electronic_Energy_ev -76406.06698

PM7_Dipole_Debye 5.91285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev -1.054

PM7_COSMO_Area_square_ang 558.96

PM7_COSMO_Volue_cubic_ang 725.56

PM7_Electron_Affinity_ev 1.054

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 7.552

PM7_Global_Hardness_ev 3.776

PM7_Global_Softness_ev 0.2648305084745763

PM7_Chemical_Potential_ev -4.83

PM7_Electronigativity_ev 4.83

PM7_Back_Donation_Energy_ev -0.944

PM7_Electrophilicity_ev 3.0891022245762714

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] pyridine-2-carboxylate

SMILES c1ccnc(c1)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)c1ccccn1)C[C@@H]1CCCNC1=O)CC(C)C

InChI 1/C31H37N5O7/c1-18(2)14-24(36-30(40)25-16-20-21(34-25)10-6-11-27(20)42-3)29(39)35-23(15-19-8-7-13-33-28(19)38)26(37)17-43-31(41)22-9-4-5-12-32-22/h4-6,9-12,16,18-19,23-24,34H,7-8,13-15,17H2,1-3H3,(H,33,38)(H,35,39)(H,36,40)/f/h33,35-36H

InChI_3D 1S/C31H37N5O7/c1-18(2)14-24(36-30(40)25-16-20-21(34-25)10-6-11-27(20)42-3)29(39)35-23(15-19-8-7-13-33-28(19)38)26(37)17-43-31(41)22-9-4-5-12-32-22/h4-6,9-12,16,18-19,23-24,34H,7-8,13-15,17H2,1-3H3,(H,33,38)(H,35,39)(H,36,40)/t19-,23-,24-/m0/s1

AuxInfo 1/1/N:23,24,25,1,3,2,19,20,6,4,5,8,21,28,27,7,26,31,22,9,10,12,29,30,13,17,11,14,18,16,15,32,34,33,36,35,40,37,41,39,38,42,43/E:(1,2)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;s3;s7;s4d9;d5s9;d6;d7;;s12;s13;;;;s19;s19;s14s20;;;;s17;s22;;s17s27;s18s28;s23s24s28;d8s12;s10s13;s14s21;s16s30;s18s29;d14;d15;d16;d17;d18;s11s25;s15s26;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s33;s34;s35;s36;/rC:13.2911,.4999,0;0,1.0058,0;12.7961,1.3689,0;.868,1.5138,0;;12.791,-.3661,0;2.6938,-.3125,0;11.7909,1.3718,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;11.7859,-.3632,0;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;11.2807,.5057,0;2.6938,1.3169,0;7.9845,4.9704,0;4.7859,-.3636,0;7.2858,.5025,0;9.6125,4.3706,0;11.786,-2.0953,0;4.7857,1.3684,0;9.7857,1.3687,0;7.2859,-1.2295,0;.8675,-1.4978,0;10.2859,-1.2293,0;13.7911,.4985,0;-.4337,1.2545,0;13.0479,1.8008,0;.868,2.0138,0;-.4327,-.2506,0;13.0404,-.7995,0;2.8483,-.788,0;11.5434,1.8062,0;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 CHEMBL5187784

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187784.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187784.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187784.sdf

Formula	C₃₁H₃₇N₅O₇
MW	591.66
InChIKey	PFYSTXWNQVFKTC-SDVDAHEINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	16
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	1.87
logP	3.6538
PSA	168.58
MR	161.685
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.15272
PM7_Total_Energy_ev	-7305.43546
PM7_Electronic_Energy_ev	-76406.06698
PM7_Dipole_Debye	5.91285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	-1.054
PM7_COSMO_Area_square_ang	558.96
PM7_COSMO_Volue_cubic_ang	725.56
PM7_Electron_Affinity_ev	1.054
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	7.552
PM7_Global_Hardness_ev	3.776
PM7_Global_Softness_ev	0.2648305084745763
PM7_Chemical_Potential_ev	-4.83
PM7_Electronigativity_ev	4.83
PM7_Back_Donation_Energy_ev	-0.944
PM7_Electrophilicity_ev	3.0891022245762714
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] pyridine-2-carboxylate
SMILES	c1ccnc(c1)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)c1ccccn1)C[C@@H]1CCCNC1=O)CC(C)C
InChI	1/C31H37N5O7/c1-18(2)14-24(36-30(40)25-16-20-21(34-25)10-6-11-27(20)42-3)29(39)35-23(15-19-8-7-13-33-28(19)38)26(37)17-43-31(41)22-9-4-5-12-32-22/h4-6,9-12,16,18-19,23-24,34H,7-8,13-15,17H2,1-3H3,(H,33,38)(H,35,39)(H,36,40)/f/h33,35-36H
InChI_3D	1S/C31H37N5O7/c1-18(2)14-24(36-30(40)25-16-20-21(34-25)10-6-11-27(20)42-3)29(39)35-23(15-19-8-7-13-33-28(19)38)26(37)17-43-31(41)22-9-4-5-12-32-22/h4-6,9-12,16,18-19,23-24,34H,7-8,13-15,17H2,1-3H3,(H,33,38)(H,35,39)(H,36,40)/t19-,23-,24-/m0/s1
AuxInfo	1/1/N:23,24,25,1,3,2,19,20,6,4,5,8,21,28,27,7,26,31,22,9,10,12,29,30,13,17,11,14,18,16,15,32,34,33,36,35,40,37,41,39,38,42,43/E:(1,2)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;s3;s7;s4d9;d5s9;d6;d7;;s12;s13;;;;s19;s19;s14s20;;;;s17;s22;;s17s27;s18s28;s23s24s28;d8s12;s10s13;s14s21;s16s30;s18s29;d14;d15;d16;d17;d18;s11s25;s15s26;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s33;s34;s35;s36;/rC:13.2911,.4999,0;0,1.0058,0;12.7961,1.3689,0;.868,1.5138,0;;12.791,-.3661,0;2.6938,-.3125,0;11.7909,1.3718,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;11.7859,-.3632,0;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;11.2807,.5057,0;2.6938,1.3169,0;7.9845,4.9704,0;4.7859,-.3636,0;7.2858,.5025,0;9.6125,4.3706,0;11.786,-2.0953,0;4.7857,1.3684,0;9.7857,1.3687,0;7.2859,-1.2295,0;.8675,-1.4978,0;10.2859,-1.2293,0;13.7911,.4985,0;-.4337,1.2545,0;13.0479,1.8008,0;.868,2.0138,0;-.4327,-.2506,0;13.0404,-.7995,0;2.8483,-.788,0;11.5434,1.8062,0;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	CHEMBL5187784
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187784.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187784.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187784.sdf