CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100110 (114)

Formula C₂₇H₂₆N₂O₂

MW 410.51

InChIKey IZDHTXCAZOMAKV-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.76

logP 5.8883

PSA 49.41

MR 131.819

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.92025

PM7_Total_Energy_ev -4630.76746

PM7_Electronic_Energy_ev -39679.17582

PM7_Dipole_Debye 1.92238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.055

PM7_LUMO_Energy_ev -1.102

PM7_COSMO_Area_square_ang 433.35

PM7_COSMO_Volue_cubic_ang 500.52

PM7_Electron_Affinity_ev 1.102

PM7_Ionization_Energy_ev 8.055

PM7_Energy_Gap_ev 6.953

PM7_Global_Hardness_ev 3.4765

PM7_Global_Softness_ev 0.2876456205954264

PM7_Chemical_Potential_ev -4.5785

PM7_Electronigativity_ev 4.5785

PM7_Back_Donation_Energy_ev -0.869125

PM7_Electrophilicity_ev 3.0149089961167843

OPENEYE_Name ~{N}-chrysen-6-yl-4-oxo-4-(1-piperidyl)butanamide

SMILES c1ccc2c(c1)ccc3c2cc(c4c3cccc4)NC(=O)CCC(=O)N5CCCCC5

Canonical_SMILES O=C(Nc1cc2c(c3c1cccc3)ccc1c2cccc1)CCC(=O)N1CCCCC1

InChI 1/C27H26N2O2/c30-26(14-15-27(31)29-16-6-1-7-17-29)28-25-18-24-20-9-3-2-8-19(20)12-13-22(24)21-10-4-5-11-23(21)25/h2-5,8-13,18H,1,6-7,14-17H2,(H,28,30)/f/h28H

InChI_3D 1S/C27H26N2O2/c30-26(14-15-27(31)29-16-6-1-7-17-29)28-25-18-24-20-9-3-2-8-19(20)12-13-22(24)21-10-4-5-11-23(21)25/h2-5,8-13,18H,1,6-7,14-17H2,(H,28,30)

AuxInfo 1/1/N:21,1,2,3,4,22,23,5,6,7,8,9,10,27,26,24,25,11,12,13,14,15,16,17,18,20,19,29,28,31,30/E:(6,7)(16,17)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d9;;d5s9;d6s12;d7;s10s14;d8s14;s11s13d15;d11s16;;;;s21;s21;s22;s23;s19;s20s26;s19s24s25;s18s20;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:7.8217,4.4695,0;6.9356,3.9723,0;3.4774,9.0285,0;2.6021,8.526,0;7.8331,5.4831,0;6.0652,4.4854,0;4.3447,8.5206,0;2.6003,7.5246,0;6.9653,7.0094,0;6.0907,7.5247,0;4.3327,5.5092,0;6.9564,5.9963,0;6.072,5.4975,0;4.3388,7.5175,0;5.2062,7.0151,0;3.4644,7.0211,0;5.2009,6.0082,0;3.4641,6.0104,0;0,3.0104,0;2.5981,4.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,3.5104,0;1.7321,4.0104,0;0,2.0104,0;2.5981,5.5104,0;-.866,3.5104,0;3.4641,4.0104,0;8.2517,4.2144,0;6.9303,3.4723,0;3.4796,9.5284,0;2.1697,8.7769,0;8.2682,5.7293,0;5.6303,4.2389,0;4.7792,8.768,0;2.1666,7.2758,0;7.4005,7.2556,0;6.0931,8.0247,0;4.3323,5.0092,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.616,3.9434,0;1.116,3.0774,0;1.9821,3.5774,0;1.4821,4.4434,0;2.1651,5.7604,0;

Duplicates CHEMBL100110

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100110.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100110.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100110.sdf

Formula	C₂₇H₂₆N₂O₂
MW	410.51
InChIKey	IZDHTXCAZOMAKV-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.76
logP	5.8883
PSA	49.41
MR	131.819
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.92025
PM7_Total_Energy_ev	-4630.76746
PM7_Electronic_Energy_ev	-39679.17582
PM7_Dipole_Debye	1.92238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.055
PM7_LUMO_Energy_ev	-1.102
PM7_COSMO_Area_square_ang	433.35
PM7_COSMO_Volue_cubic_ang	500.52
PM7_Electron_Affinity_ev	1.102
PM7_Ionization_Energy_ev	8.055
PM7_Energy_Gap_ev	6.953
PM7_Global_Hardness_ev	3.4765
PM7_Global_Softness_ev	0.2876456205954264
PM7_Chemical_Potential_ev	-4.5785
PM7_Electronigativity_ev	4.5785
PM7_Back_Donation_Energy_ev	-0.869125
PM7_Electrophilicity_ev	3.0149089961167843
OPENEYE_Name	~{N}-chrysen-6-yl-4-oxo-4-(1-piperidyl)butanamide
SMILES	c1ccc2c(c1)ccc3c2cc(c4c3cccc4)NC(=O)CCC(=O)N5CCCCC5
Canonical_SMILES	O=C(Nc1cc2c(c3c1cccc3)ccc1c2cccc1)CCC(=O)N1CCCCC1
InChI	1/C27H26N2O2/c30-26(14-15-27(31)29-16-6-1-7-17-29)28-25-18-24-20-9-3-2-8-19(20)12-13-22(24)21-10-4-5-11-23(21)25/h2-5,8-13,18H,1,6-7,14-17H2,(H,28,30)/f/h28H
InChI_3D	1S/C27H26N2O2/c30-26(14-15-27(31)29-16-6-1-7-17-29)28-25-18-24-20-9-3-2-8-19(20)12-13-22(24)21-10-4-5-11-23(21)25/h2-5,8-13,18H,1,6-7,14-17H2,(H,28,30)
AuxInfo	1/1/N:21,1,2,3,4,22,23,5,6,7,8,9,10,27,26,24,25,11,12,13,14,15,16,17,18,20,19,29,28,31,30/E:(6,7)(16,17)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d9;;d5s9;d6s12;d7;s10s14;d8s14;s11s13d15;d11s16;;;;s21;s21;s22;s23;s19;s20s26;s19s24s25;s18s20;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:7.8217,4.4695,0;6.9356,3.9723,0;3.4774,9.0285,0;2.6021,8.526,0;7.8331,5.4831,0;6.0652,4.4854,0;4.3447,8.5206,0;2.6003,7.5246,0;6.9653,7.0094,0;6.0907,7.5247,0;4.3327,5.5092,0;6.9564,5.9963,0;6.072,5.4975,0;4.3388,7.5175,0;5.2062,7.0151,0;3.4644,7.0211,0;5.2009,6.0082,0;3.4641,6.0104,0;0,3.0104,0;2.5981,4.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,3.5104,0;1.7321,4.0104,0;0,2.0104,0;2.5981,5.5104,0;-.866,3.5104,0;3.4641,4.0104,0;8.2517,4.2144,0;6.9303,3.4723,0;3.4796,9.5284,0;2.1697,8.7769,0;8.2682,5.7293,0;5.6303,4.2389,0;4.7792,8.768,0;2.1666,7.2758,0;7.4005,7.2556,0;6.0931,8.0247,0;4.3323,5.0092,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.616,3.9434,0;1.116,3.0774,0;1.9821,3.5774,0;1.4821,4.4434,0;2.1651,5.7604,0;
Duplicates	CHEMBL100110
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100110.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100110.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100110.sdf