CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100705_t0 (746)

Formula C₁₇H₁₇NO₄

MW 299.33

InChIKey CPVAEXQIKBTGOL-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 2.766

PSA 83.47

MR 80.922

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.32549

PM7_Total_Energy_ev -3684.82079

PM7_Electronic_Energy_ev -26178.49165

PM7_Dipole_Debye 1.25753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.912

PM7_LUMO_Energy_ev -1.792

PM7_COSMO_Area_square_ang 308.83

PM7_COSMO_Volue_cubic_ang 342.53

PM7_Electron_Affinity_ev 1.792

PM7_Ionization_Energy_ev 8.912

PM7_Energy_Gap_ev 7.12

PM7_Global_Hardness_ev 3.56

PM7_Global_Softness_ev 0.2808988764044944

PM7_Chemical_Potential_ev -5.352

PM7_Electronigativity_ev 5.352

PM7_Back_Donation_Energy_ev -0.89

PM7_Electrophilicity_ev 4.023020224719101

OPENEYE_Name ~{N}-(1-hydroxy-3,4-dioxo-2-naphthyl)cyclohexanecarboxamide

SMILES c1ccc2c(c1)C(=C(C(=O)C2=O)NC(=O)C3CCCCC3)O

Canonical_SMILES O=C(C1CCCCC1)NC1=C(O)c2c(C(=O)C1=O)cccc2

InChI 1/C17H17NO4/c19-14-11-8-4-5-9-12(11)15(20)16(21)13(14)18-17(22)10-6-2-1-3-7-10/h4-5,8-10,19H,1-3,6-7H2,(H,18,22)/f/h18H

InChI_3D 1S/C17H17NO4/c19-14-11-8-4-5-9-12(11)15(20)16(21)13(14)18-17(22)10-6-2-1-3-7-10/h4-5,8-10,19H,1-3,6-7H2,(H,18,22)

AuxInfo 1/1/N:12,13,14,1,2,15,16,3,4,17,5,6,9,7,8,10,11,18,22,19,20,21/E:(2,3)(6,7)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;;s12;s12;s13;s14;s11s15s16;s9s11;d8;d10;d11;s7;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s22;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;5.2069,.002,0;8.7015,-.5204,0;8.0595,.2463,0;8.3639,-1.4618,0;7.0699,.0699,0;7.3743,-1.6381,0;6.7223,-.8732,0;4.3408,-.4979,0;2.5985,2.5124,0;4.3394,1.5081,0;5.207,1.002,0;2.6037,-1.4989,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;9.1352,-.7692,0;9.0226,-.1371,0;8.4925,.4963,0;7.8881,.716,0;8.3653,-1.9617,0;8.8567,-1.5467,0;7.07,.5699,0;6.5777,.1578,0;6.9428,-1.8906,0;7.5471,-2.1073,0;6.4024,-1.2574,0;4.3407,-.9979,0;3.0367,-1.749,0;

Duplicates CHEMBL100705_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100705_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100705_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100705_t0.sdf

Formula	C₁₇H₁₇NO₄
MW	299.33
InChIKey	CPVAEXQIKBTGOL-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	2.766
PSA	83.47
MR	80.922
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.32549
PM7_Total_Energy_ev	-3684.82079
PM7_Electronic_Energy_ev	-26178.49165
PM7_Dipole_Debye	1.25753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.912
PM7_LUMO_Energy_ev	-1.792
PM7_COSMO_Area_square_ang	308.83
PM7_COSMO_Volue_cubic_ang	342.53
PM7_Electron_Affinity_ev	1.792
PM7_Ionization_Energy_ev	8.912
PM7_Energy_Gap_ev	7.12
PM7_Global_Hardness_ev	3.56
PM7_Global_Softness_ev	0.2808988764044944
PM7_Chemical_Potential_ev	-5.352
PM7_Electronigativity_ev	5.352
PM7_Back_Donation_Energy_ev	-0.89
PM7_Electrophilicity_ev	4.023020224719101
OPENEYE_Name	~{N}-(1-hydroxy-3,4-dioxo-2-naphthyl)cyclohexanecarboxamide
SMILES	c1ccc2c(c1)C(=C(C(=O)C2=O)NC(=O)C3CCCCC3)O
Canonical_SMILES	O=C(C1CCCCC1)NC1=C(O)c2c(C(=O)C1=O)cccc2
InChI	1/C17H17NO4/c19-14-11-8-4-5-9-12(11)15(20)16(21)13(14)18-17(22)10-6-2-1-3-7-10/h4-5,8-10,19H,1-3,6-7H2,(H,18,22)/f/h18H
InChI_3D	1S/C17H17NO4/c19-14-11-8-4-5-9-12(11)15(20)16(21)13(14)18-17(22)10-6-2-1-3-7-10/h4-5,8-10,19H,1-3,6-7H2,(H,18,22)
AuxInfo	1/1/N:12,13,14,1,2,15,16,3,4,17,5,6,9,7,8,10,11,18,22,19,20,21/E:(2,3)(6,7)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;;s12;s12;s13;s14;s11s15s16;s9s11;d8;d10;d11;s7;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s22;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;5.2069,.002,0;8.7015,-.5204,0;8.0595,.2463,0;8.3639,-1.4618,0;7.0699,.0699,0;7.3743,-1.6381,0;6.7223,-.8732,0;4.3408,-.4979,0;2.5985,2.5124,0;4.3394,1.5081,0;5.207,1.002,0;2.6037,-1.4989,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;9.1352,-.7692,0;9.0226,-.1371,0;8.4925,.4963,0;7.8881,.716,0;8.3653,-1.9617,0;8.8567,-1.5467,0;7.07,.5699,0;6.5777,.1578,0;6.9428,-1.8906,0;7.5471,-2.1073,0;6.4024,-1.2574,0;4.3407,-.9979,0;3.0367,-1.749,0;
Duplicates	CHEMBL100705_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100705_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100705_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100705_t0.sdf