CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03650 (3933)

Formula C₁₄H₁₀N₂O₂

MW 238.25

InChIKey ZJASRZFZRYISET-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 2.6031

PSA 61.69

MR 72.4877

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.90344

PM7_Total_Energy_ev -2816.47545

PM7_Electronic_Energy_ev -17419.48534

PM7_Dipole_Debye 3.73133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev -1.195

PM7_COSMO_Area_square_ang 253.46

PM7_COSMO_Volue_cubic_ang 273.57

PM7_Electron_Affinity_ev 1.195

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 7.624

PM7_Global_Hardness_ev 3.812

PM7_Global_Softness_ev 0.2623294858342078

PM7_Chemical_Potential_ev -5.007

PM7_Electronigativity_ev 5.007

PM7_Back_Donation_Energy_ev -0.953

PM7_Electrophilicity_ev 3.288306532004197

OPENEYE_Name (3~{Z})-3-(4-hydroxyphenyl)iminoindolin-2-one

SMILES c1ccc2c(c1)C(=Nc3ccc(cc3)O)C(=O)N2

Canonical_SMILES Oc1ccc(cc1)/N=C/1C(=O)Nc2c1cccc2

InChI 1/C14H10N2O2/c17-10-7-5-9(6-8-10)15-13-11-3-1-2-4-12(11)16-14(13)18/h1-8,17H,(H,15,16,18)/f/h16H

InChI_3D 1S/C14H10N2O2/c17-10-7-5-9(6-8-10)15-13-11-3-1-2-4-12(11)16-14(13)18/h1-8,17H,(H,15,16,18)

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,10,12,9,11,13,14,15,16,18,17/E:(5,6)(7,8)/F:m/E:m/rA:28nCCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s13;s10w13;s11s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;/rC:;0,1.0058,0;.868,-.4978,0;5.0207,-2.5795,0;5.3815,-.8824,0;.868,1.5138,0;6.004,-2.7885,0;6.3648,-1.0915,0;1.736,-.0012,0;4.7145,-1.6275,0;1.736,1.0058,0;6.681,-2.0456,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;2.6938,1.3169,0;4.2858,.5024,0;7.6591,-2.2535,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.6856,-2.9506,0;5.2264,-.4071,0;.868,2.0138,0;6.157,-3.2645,0;6.6982,-.7189,0;2.8483,1.7924,0;7.8136,-2.7291,0;

Duplicates DB03650

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03650.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03650.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03650.sdf

Formula	C₁₄H₁₀N₂O₂
MW	238.25
InChIKey	ZJASRZFZRYISET-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	2.6031
PSA	61.69
MR	72.4877
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.90344
PM7_Total_Energy_ev	-2816.47545
PM7_Electronic_Energy_ev	-17419.48534
PM7_Dipole_Debye	3.73133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	-1.195
PM7_COSMO_Area_square_ang	253.46
PM7_COSMO_Volue_cubic_ang	273.57
PM7_Electron_Affinity_ev	1.195
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	7.624
PM7_Global_Hardness_ev	3.812
PM7_Global_Softness_ev	0.2623294858342078
PM7_Chemical_Potential_ev	-5.007
PM7_Electronigativity_ev	5.007
PM7_Back_Donation_Energy_ev	-0.953
PM7_Electrophilicity_ev	3.288306532004197
OPENEYE_Name	(3~{Z})-3-(4-hydroxyphenyl)iminoindolin-2-one
SMILES	c1ccc2c(c1)C(=Nc3ccc(cc3)O)C(=O)N2
Canonical_SMILES	Oc1ccc(cc1)/N=C/1C(=O)Nc2c1cccc2
InChI	1/C14H10N2O2/c17-10-7-5-9(6-8-10)15-13-11-3-1-2-4-12(11)16-14(13)18/h1-8,17H,(H,15,16,18)/f/h16H
InChI_3D	1S/C14H10N2O2/c17-10-7-5-9(6-8-10)15-13-11-3-1-2-4-12(11)16-14(13)18/h1-8,17H,(H,15,16,18)
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,10,12,9,11,13,14,15,16,18,17/E:(5,6)(7,8)/F:m/E:m/rA:28nCCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s13;s10w13;s11s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;/rC:;0,1.0058,0;.868,-.4978,0;5.0207,-2.5795,0;5.3815,-.8824,0;.868,1.5138,0;6.004,-2.7885,0;6.3648,-1.0915,0;1.736,-.0012,0;4.7145,-1.6275,0;1.736,1.0058,0;6.681,-2.0456,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;2.6938,1.3169,0;4.2858,.5024,0;7.6591,-2.2535,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.6856,-2.9506,0;5.2264,-.4071,0;.868,2.0138,0;6.157,-3.2645,0;6.6982,-.7189,0;2.8483,1.7924,0;7.8136,-2.7291,0;
Duplicates	DB03650
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03650.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03650.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03650.sdf