CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192541 (2534937)

Formula C₂₈H₃₉N₅O₅

MW 525.65

InChIKey INHGRHVOLGOQKS-MOEQYXSANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 79

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.39

logP 3.5547

PSA 149.26

MR 148.827

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.40612

PM7_Total_Energy_ev -6375.07026

PM7_Electronic_Energy_ev -68158.25

PM7_Dipole_Debye 4.50249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.499

PM7_LUMO_Energy_ev -0.354

PM7_COSMO_Area_square_ang 491.84

PM7_COSMO_Volue_cubic_ang 665.89

PM7_Electron_Affinity_ev 0.354

PM7_Ionization_Energy_ev 8.499

PM7_Energy_Gap_ev 8.145

PM7_Global_Hardness_ev 4.0725

PM7_Global_Softness_ev 0.24554941682013506

PM7_Chemical_Potential_ev -4.4265

PM7_Electronigativity_ev 4.4265

PM7_Back_Donation_Energy_ev -1.018125

PM7_Electrophilicity_ev 2.405635635359116

OPENEYE_Name ~{N}-[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-1-formyl-2-[(3~{S})-2-oxo-3-piperidyl]ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-propyl]-1~{H}-indole-6-carboxamide

SMILES c1cc(cc2c1cc[nH]2)C(=O)NC(C(=O)NC(C(=O)NC(C=O)CC3C(=O)NCCC3)CC(C)C)C(C)C

Canonical_SMILES O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)c1ccc2c(c1)[nH]cc2)CC(C)C)C[C@@H]1CCCNC1=O

InChI 1/C28H39N5O5/c1-16(2)12-23(27(37)31-21(15-34)13-19-6-5-10-30-25(19)35)32-28(38)24(17(3)4)33-26(36)20-8-7-18-9-11-29-22(18)14-20/h7-9,11,14-17,19,21,23-24,29H,5-6,10,12-13H2,1-4H3,(H,30,35)(H,31,37)(H,32,38)(H,33,36)/f/h30-33H

InChI_3D 1S/C28H39N5O5/c1-16(2)12-23(27(37)31-21(15-34)13-19-6-5-10-30-25(19)35)32-28(38)24(17(3)4)33-26(36)20-8-7-18-9-11-29-22(18)14-20/h7-9,11,14-17,19,21,23-24,29H,5-6,10,12-13H2,1-4H3,(H,30,35)(H,31,37)(H,32,38)(H,33,36)/t19-,21-,23-,24-/m0/s1

AuxInfo 1/1/N:18,19,20,21,14,15,1,2,3,16,5,23,22,4,10,27,28,6,17,7,24,8,25,26,9,11,12,13,29,30,32,33,31,35,34,36,37,38/E:(1,2)(3,4)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1s3;s2d4;s4d6;;;s7;;;;s14;s14;s9s15;;;;;s17;;s10s22;s12s23;s13;s18s19s23;s20s21s26;s5s8;s9s16;s11s26;s12s24;s13s25;d9;d10;d11;d12;d13;s1;s2;s3;s4;s5;s10;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:.868,-.4978,0;;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-.0471,8.799,0;.6219,5.1057,0;-.8675,1.5032,0;-1.2397,3.6002,0;-2.1021,2.3656,0;-2.0195,8.4382,0;-1.3707,7.6772,0;-1.6803,9.3844,0;-.3862,7.8528,0;-4.3397,4.225,0;-4.7097,5.59,0;-3.9645,1.1281,0;-3.5944,-.2369,0;-.3811,6.1028,0;-2.9747,4.5951,0;-.3781,5.1028,0;-2.1072,4.0977,0;-2.5995,1.4981,0;-3.8422,5.0925,0;-3.097,.6306,0;2.6938,1.3169,0;-.6924,9.5697,0;-1.732,1.0007,0;-.3752,4.1028,0;-2.6047,3.2302,0;.9374,8.9746,0;1.1193,5.9732,0;-.8705,2.5032,0;-1.2368,2.6002,0;-1.1021,2.3686,0;.8677,-.9978,0;-.4327,-.2506,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;.8731,4.6735,0;-2.454,8.6857,0;-2.3383,8.053,0;-1.8023,7.4246,0;-1.1979,7.208,0;-1.6847,9.8844,0;-2.1733,9.4679,0;.1065,7.7679,0;-3.9059,3.9763,0;-4.7734,4.4738,0;-4.5884,3.7913,0;-4.9584,5.1562,0;-4.461,6.0237,0;-5.1435,5.8387,0;-3.7158,1.5618,0;-4.2132,.6943,0;-4.3982,1.3768,0;-3.1607,-.4856,0;-4.0282,.0118,0;-3.8431,-.6706,0;-.8811,6.1013,0;.1189,6.1042,0;-3.2234,4.1614,0;-2.726,5.0289,0;-.8781,5.1013,0;-1.8585,4.5314,0;-3.0333,1.7468,0;-3.5935,5.5263,0;-2.6632,.3819,0;2.8483,1.7924,0;-.5237,10.0403,0;-1.7306,.5007,0;.0586,3.8541,0;-3.1047,3.2287,0;

Duplicates CHEMBL5192541

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192541.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192541.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192541.sdf

Formula	C₂₈H₃₉N₅O₅
MW	525.65
InChIKey	INHGRHVOLGOQKS-MOEQYXSANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	79
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.39
logP	3.5547
PSA	149.26
MR	148.827
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.40612
PM7_Total_Energy_ev	-6375.07026
PM7_Electronic_Energy_ev	-68158.25
PM7_Dipole_Debye	4.50249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.499
PM7_LUMO_Energy_ev	-0.354
PM7_COSMO_Area_square_ang	491.84
PM7_COSMO_Volue_cubic_ang	665.89
PM7_Electron_Affinity_ev	0.354
PM7_Ionization_Energy_ev	8.499
PM7_Energy_Gap_ev	8.145
PM7_Global_Hardness_ev	4.0725
PM7_Global_Softness_ev	0.24554941682013506
PM7_Chemical_Potential_ev	-4.4265
PM7_Electronigativity_ev	4.4265
PM7_Back_Donation_Energy_ev	-1.018125
PM7_Electrophilicity_ev	2.405635635359116
OPENEYE_Name	~{N}-[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-1-formyl-2-[(3~{S})-2-oxo-3-piperidyl]ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-propyl]-1~{H}-indole-6-carboxamide
SMILES	c1cc(cc2c1cc[nH]2)C(=O)NC(C(=O)NC(C(=O)NC(C=O)CC3C(=O)NCCC3)CC(C)C)C(C)C
Canonical_SMILES	O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)c1ccc2c(c1)[nH]cc2)CC(C)C)C[C@@H]1CCCNC1=O
InChI	1/C28H39N5O5/c1-16(2)12-23(27(37)31-21(15-34)13-19-6-5-10-30-25(19)35)32-28(38)24(17(3)4)33-26(36)20-8-7-18-9-11-29-22(18)14-20/h7-9,11,14-17,19,21,23-24,29H,5-6,10,12-13H2,1-4H3,(H,30,35)(H,31,37)(H,32,38)(H,33,36)/f/h30-33H
InChI_3D	1S/C28H39N5O5/c1-16(2)12-23(27(37)31-21(15-34)13-19-6-5-10-30-25(19)35)32-28(38)24(17(3)4)33-26(36)20-8-7-18-9-11-29-22(18)14-20/h7-9,11,14-17,19,21,23-24,29H,5-6,10,12-13H2,1-4H3,(H,30,35)(H,31,37)(H,32,38)(H,33,36)/t19-,21-,23-,24-/m0/s1
AuxInfo	1/1/N:18,19,20,21,14,15,1,2,3,16,5,23,22,4,10,27,28,6,17,7,24,8,25,26,9,11,12,13,29,30,32,33,31,35,34,36,37,38/E:(1,2)(3,4)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1s3;s2d4;s4d6;;;s7;;;;s14;s14;s9s15;;;;;s17;;s10s22;s12s23;s13;s18s19s23;s20s21s26;s5s8;s9s16;s11s26;s12s24;s13s25;d9;d10;d11;d12;d13;s1;s2;s3;s4;s5;s10;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:.868,-.4978,0;;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-.0471,8.799,0;.6219,5.1057,0;-.8675,1.5032,0;-1.2397,3.6002,0;-2.1021,2.3656,0;-2.0195,8.4382,0;-1.3707,7.6772,0;-1.6803,9.3844,0;-.3862,7.8528,0;-4.3397,4.225,0;-4.7097,5.59,0;-3.9645,1.1281,0;-3.5944,-.2369,0;-.3811,6.1028,0;-2.9747,4.5951,0;-.3781,5.1028,0;-2.1072,4.0977,0;-2.5995,1.4981,0;-3.8422,5.0925,0;-3.097,.6306,0;2.6938,1.3169,0;-.6924,9.5697,0;-1.732,1.0007,0;-.3752,4.1028,0;-2.6047,3.2302,0;.9374,8.9746,0;1.1193,5.9732,0;-.8705,2.5032,0;-1.2368,2.6002,0;-1.1021,2.3686,0;.8677,-.9978,0;-.4327,-.2506,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;.8731,4.6735,0;-2.454,8.6857,0;-2.3383,8.053,0;-1.8023,7.4246,0;-1.1979,7.208,0;-1.6847,9.8844,0;-2.1733,9.4679,0;.1065,7.7679,0;-3.9059,3.9763,0;-4.7734,4.4738,0;-4.5884,3.7913,0;-4.9584,5.1562,0;-4.461,6.0237,0;-5.1435,5.8387,0;-3.7158,1.5618,0;-4.2132,.6943,0;-4.3982,1.3768,0;-3.1607,-.4856,0;-4.0282,.0118,0;-3.8431,-.6706,0;-.8811,6.1013,0;.1189,6.1042,0;-3.2234,4.1614,0;-2.726,5.0289,0;-.8781,5.1013,0;-1.8585,4.5314,0;-3.0333,1.7468,0;-3.5935,5.5263,0;-2.6632,.3819,0;2.8483,1.7924,0;-.5237,10.0403,0;-1.7306,.5007,0;.0586,3.8541,0;-3.1047,3.2287,0;
Duplicates	CHEMBL5192541
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192541.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192541.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192541.sdf