CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192426 (2534801)

Formula C₂₀H₁₇NO₃

MW 319.36

InChIKey GKOFSDREONKYIS-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.1354

PSA 66.4

MR 91.9035

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.79713

PM7_Total_Energy_ev -3755.81494

PM7_Electronic_Energy_ev -26899.60134

PM7_Dipole_Debye 4.31962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.966

PM7_LUMO_Energy_ev -1.528

PM7_COSMO_Area_square_ang 347.16

PM7_COSMO_Volue_cubic_ang 383.54

PM7_Electron_Affinity_ev 1.528

PM7_Ionization_Energy_ev 8.966

PM7_Energy_Gap_ev 7.438

PM7_Global_Hardness_ev 3.719

PM7_Global_Softness_ev 0.26888948642108096

PM7_Chemical_Potential_ev -5.247

PM7_Electronigativity_ev 5.247

PM7_Back_Donation_Energy_ev -0.92975

PM7_Electrophilicity_ev 3.7013994353320787

OPENEYE_Name 1-benzoyl-~{N}-(2-hydroxyethyl)azulene-6-carboxamide

SMILES c1ccc(cc1)C(=O)c2ccc-3ccc(ccc23)C(=O)NCCO

Canonical_SMILES OCCNC(=O)c1ccc2c(cc1)c(cc2)C(=O)c1ccccc1

InChI 1/C20H17NO3/c22-13-12-21-20(24)16-7-6-14-8-11-18(17(14)10-9-16)19(23)15-4-2-1-3-5-15/h1-11,22H,12-13H2,(H,21,24)/f/h21H

InChI_3D 1S/C20H17NO3/c22-13-12-21-20(24)16-7-6-14-8-11-18(17(14)10-9-16)19(23)15-4-2-1-3-5-15/h1-11,22H,12-13H2,(H,21,24)

AuxInfo 1/1/N:1,2,3,4,5,11,12,7,10,8,9,19,20,13,6,15,14,16,17,18,21,24,22,23/E:(2,3)(4,5)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;;s11;s7d11;s8s13;s10d12;s9d14;s6s16;s15;;s19;s18s19;d17;d18;s20;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s24;/rC:6.3957,-2.3998,0;6.0942,-1.4463,0;5.725,-3.1416,0;5.112,-1.2324,0;4.7428,-2.9277,0;4.4314,-1.972,0;3.1582,.8139,0;1.4131,-1.1217,0;3.7428,.0008,0;.434,-.9043,0;1.4123,1.1345,0;.4318,.9084,0;2.2003,.5077,0;2.1989,-.4923,0;;3.15,-.8066,0;3.4543,-1.7592,0;-1,-.0019,0;-2.4984,-.8707,0;-3.4984,-.8726,0;-1.4984,-.8688,0;2.7814,-2.499,0;-1.5016,.8632,0;-4.4984,-.8744,0;6.8843,-2.5062,0;6.4312,-1.0769,0;5.8778,-3.6176,0;4.9613,-.7557,0;4.4075,-3.2985,0;3.315,1.2887,0;1.5263,-1.6087,0;4.2428,-.0017,0;.1231,-1.2959,0;1.5227,1.6222,0;.1186,1.2982,0;-2.4993,-.3707,0;-2.4974,-1.3707,0;-3.4974,-1.3726,0;-3.4993,-.3726,0;-1.2476,-1.3014,0;-4.7476,-1.3079,0;

Duplicates CHEMBL5192426

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192426.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192426.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192426.sdf

Formula	C₂₀H₁₇NO₃
MW	319.36
InChIKey	GKOFSDREONKYIS-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.1354
PSA	66.4
MR	91.9035
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.79713
PM7_Total_Energy_ev	-3755.81494
PM7_Electronic_Energy_ev	-26899.60134
PM7_Dipole_Debye	4.31962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.966
PM7_LUMO_Energy_ev	-1.528
PM7_COSMO_Area_square_ang	347.16
PM7_COSMO_Volue_cubic_ang	383.54
PM7_Electron_Affinity_ev	1.528
PM7_Ionization_Energy_ev	8.966
PM7_Energy_Gap_ev	7.438
PM7_Global_Hardness_ev	3.719
PM7_Global_Softness_ev	0.26888948642108096
PM7_Chemical_Potential_ev	-5.247
PM7_Electronigativity_ev	5.247
PM7_Back_Donation_Energy_ev	-0.92975
PM7_Electrophilicity_ev	3.7013994353320787
OPENEYE_Name	1-benzoyl-~{N}-(2-hydroxyethyl)azulene-6-carboxamide
SMILES	c1ccc(cc1)C(=O)c2ccc-3ccc(ccc23)C(=O)NCCO
Canonical_SMILES	OCCNC(=O)c1ccc2c(cc1)c(cc2)C(=O)c1ccccc1
InChI	1/C20H17NO3/c22-13-12-21-20(24)16-7-6-14-8-11-18(17(14)10-9-16)19(23)15-4-2-1-3-5-15/h1-11,22H,12-13H2,(H,21,24)/f/h21H
InChI_3D	1S/C20H17NO3/c22-13-12-21-20(24)16-7-6-14-8-11-18(17(14)10-9-16)19(23)15-4-2-1-3-5-15/h1-11,22H,12-13H2,(H,21,24)
AuxInfo	1/1/N:1,2,3,4,5,11,12,7,10,8,9,19,20,13,6,15,14,16,17,18,21,24,22,23/E:(2,3)(4,5)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;;s11;s7d11;s8s13;s10d12;s9d14;s6s16;s15;;s19;s18s19;d17;d18;s20;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s24;/rC:6.3957,-2.3998,0;6.0942,-1.4463,0;5.725,-3.1416,0;5.112,-1.2324,0;4.7428,-2.9277,0;4.4314,-1.972,0;3.1582,.8139,0;1.4131,-1.1217,0;3.7428,.0008,0;.434,-.9043,0;1.4123,1.1345,0;.4318,.9084,0;2.2003,.5077,0;2.1989,-.4923,0;;3.15,-.8066,0;3.4543,-1.7592,0;-1,-.0019,0;-2.4984,-.8707,0;-3.4984,-.8726,0;-1.4984,-.8688,0;2.7814,-2.499,0;-1.5016,.8632,0;-4.4984,-.8744,0;6.8843,-2.5062,0;6.4312,-1.0769,0;5.8778,-3.6176,0;4.9613,-.7557,0;4.4075,-3.2985,0;3.315,1.2887,0;1.5263,-1.6087,0;4.2428,-.0017,0;.1231,-1.2959,0;1.5227,1.6222,0;.1186,1.2982,0;-2.4993,-.3707,0;-2.4974,-1.3707,0;-3.4974,-1.3726,0;-3.4993,-.3726,0;-1.2476,-1.3014,0;-4.7476,-1.3079,0;
Duplicates	CHEMBL5192426
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192426.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192426.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192426.sdf