CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101105 (1174)

Formula C₁₉H₂₇N₃O₄

MW 361.44

InChIKey OGGQZNLSPBIWQO-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 2.1218

PSA 98.74

MR 100.722

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.73811

PM7_Total_Energy_ev -4437.87643

PM7_Electronic_Energy_ev -37778.72284

PM7_Dipole_Debye 4.313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.255

PM7_LUMO_Energy_ev 0.273

PM7_COSMO_Area_square_ang 361.1

PM7_COSMO_Volue_cubic_ang 459.59

PM7_Electron_Affinity_ev -0.273

PM7_Ionization_Energy_ev 9.255

PM7_Energy_Gap_ev 9.528

PM7_Global_Hardness_ev 4.764

PM7_Global_Softness_ev 0.20990764063811923

PM7_Chemical_Potential_ev -4.491

PM7_Electronigativity_ev 4.491

PM7_Back_Donation_Energy_ev -1.191

PM7_Electrophilicity_ev 2.116822103274559

OPENEYE_Name (2~{S})-~{N}-[6-(hydroxyamino)-6-oxo-hexyl]-2-(2-oxopyrrolidin-1-yl)-3-phenyl-propanamide

SMILES c1ccc(cc1)CC(C(=O)NCCCCCC(=O)NO)N2C(=O)CCC2

Canonical_SMILES ONC(=O)CCCCCNC(=O)[C@@H](N1CCCC1=O)Cc1ccccc1

InChI 1/C19H27N3O4/c23-17(21-26)10-5-2-6-12-20-19(25)16(22-13-7-11-18(22)24)14-15-8-3-1-4-9-15/h1,3-4,8-9,16,26H,2,5-7,10-14H2,(H,20,25)(H,21,23)/f/h20-21H

InChI_3D 1S/C19H27N3O4/c23-17(21-26)10-5-2-6-12-20-19(25)16(22-13-7-11-18(22)24)14-15-8-3-1-4-9-15/h1,3-4,8-9,16,26H,2,5-7,10-14H2,(H,20,25)(H,21,23)/t16-/m0/s1

AuxInfo 1/1/N:1,16,2,3,15,17,11,4,5,14,10,18,12,13,6,19,8,7,9,21,22,20,24,23,25,26/E:(3,4)(8,9)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s10;s11;s6;s8;s14;s15;s16;s17;s9s13;s7s12s19;s9s18;s8;d7;d8;d9;s22;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;s26;/rC:4.5085,3.2987,0;4.0123,2.4305,0;4.0097,4.1655,0;3.0071,2.4289,0;3.0045,4.1639,0;2.4981,3.2957,0;-.3065,.9518,0;-.3794,10.7913,0;.4966,4.2926,0;;1.0015,0,0;1.3133,.9518,0;1.4981,3.2941,0;-.3778,9.7913,0;-.3763,8.7913,0;-.3748,7.7913,0;-.3732,6.7913,0;-.3717,5.7913,0;.4981,3.2926,0;.5008,1.5426,0;-.3702,4.7913,0;-1.2462,11.2899,0;-1.2577,1.2604,0;.4859,11.2926,0;1.3619,4.7939,0;-1.2477,12.2899,0;5.0085,3.2995,0;4.2636,1.9982,0;4.2597,4.5985,0;2.7591,1.9948,0;2.7551,4.5973,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;1.4989,2.7941,0;1.4974,3.7941,0;.1222,9.792,0;-.8778,9.7905,0;.1237,8.792,0;-.8763,8.7905,0;.1252,7.792,0;-.8748,7.7905,0;.1268,6.792,0;-.8732,6.7905,0;.1283,5.792,0;-.8717,5.7905,0;-.0019,3.2918,0;-.8028,4.5406,0;-1.6788,11.0393,0;-1.6811,12.5393,0;

Duplicates CHEMBL101105

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101105.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101105.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101105.sdf

Formula	C₁₉H₂₇N₃O₄
MW	361.44
InChIKey	OGGQZNLSPBIWQO-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	2.1218
PSA	98.74
MR	100.722
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.73811
PM7_Total_Energy_ev	-4437.87643
PM7_Electronic_Energy_ev	-37778.72284
PM7_Dipole_Debye	4.313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.255
PM7_LUMO_Energy_ev	0.273
PM7_COSMO_Area_square_ang	361.1
PM7_COSMO_Volue_cubic_ang	459.59
PM7_Electron_Affinity_ev	-0.273
PM7_Ionization_Energy_ev	9.255
PM7_Energy_Gap_ev	9.528
PM7_Global_Hardness_ev	4.764
PM7_Global_Softness_ev	0.20990764063811923
PM7_Chemical_Potential_ev	-4.491
PM7_Electronigativity_ev	4.491
PM7_Back_Donation_Energy_ev	-1.191
PM7_Electrophilicity_ev	2.116822103274559
OPENEYE_Name	(2~{S})-~{N}-[6-(hydroxyamino)-6-oxo-hexyl]-2-(2-oxopyrrolidin-1-yl)-3-phenyl-propanamide
SMILES	c1ccc(cc1)CC(C(=O)NCCCCCC(=O)NO)N2C(=O)CCC2
Canonical_SMILES	ONC(=O)CCCCCNC(=O)[C@@H](N1CCCC1=O)Cc1ccccc1
InChI	1/C19H27N3O4/c23-17(21-26)10-5-2-6-12-20-19(25)16(22-13-7-11-18(22)24)14-15-8-3-1-4-9-15/h1,3-4,8-9,16,26H,2,5-7,10-14H2,(H,20,25)(H,21,23)/f/h20-21H
InChI_3D	1S/C19H27N3O4/c23-17(21-26)10-5-2-6-12-20-19(25)16(22-13-7-11-18(22)24)14-15-8-3-1-4-9-15/h1,3-4,8-9,16,26H,2,5-7,10-14H2,(H,20,25)(H,21,23)/t16-/m0/s1
AuxInfo	1/1/N:1,16,2,3,15,17,11,4,5,14,10,18,12,13,6,19,8,7,9,21,22,20,24,23,25,26/E:(3,4)(8,9)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s10;s11;s6;s8;s14;s15;s16;s17;s9s13;s7s12s19;s9s18;s8;d7;d8;d9;s22;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;s26;/rC:4.5085,3.2987,0;4.0123,2.4305,0;4.0097,4.1655,0;3.0071,2.4289,0;3.0045,4.1639,0;2.4981,3.2957,0;-.3065,.9518,0;-.3794,10.7913,0;.4966,4.2926,0;;1.0015,0,0;1.3133,.9518,0;1.4981,3.2941,0;-.3778,9.7913,0;-.3763,8.7913,0;-.3748,7.7913,0;-.3732,6.7913,0;-.3717,5.7913,0;.4981,3.2926,0;.5008,1.5426,0;-.3702,4.7913,0;-1.2462,11.2899,0;-1.2577,1.2604,0;.4859,11.2926,0;1.3619,4.7939,0;-1.2477,12.2899,0;5.0085,3.2995,0;4.2636,1.9982,0;4.2597,4.5985,0;2.7591,1.9948,0;2.7551,4.5973,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;1.4989,2.7941,0;1.4974,3.7941,0;.1222,9.792,0;-.8778,9.7905,0;.1237,8.792,0;-.8763,8.7905,0;.1252,7.792,0;-.8748,7.7905,0;.1268,6.792,0;-.8732,6.7905,0;.1283,5.792,0;-.8717,5.7905,0;-.0019,3.2918,0;-.8028,4.5406,0;-1.6788,11.0393,0;-1.6811,12.5393,0;
Duplicates	CHEMBL101105
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101105.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101105.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101105.sdf