CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13649 (11424)

Formula C₁₈H₁₈N₂O

MW 278.35

InChIKey JTIGKVIOEQASGT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 3.9528

PSA 34.89

MR 87.281

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.28609

PM7_Total_Energy_ev -3121.48335

PM7_Electronic_Energy_ev -23378.60175

PM7_Dipole_Debye 6.48164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.062

PM7_LUMO_Energy_ev -0.962

PM7_COSMO_Area_square_ang 307.61

PM7_COSMO_Volue_cubic_ang 345.8

PM7_Electron_Affinity_ev 0.962

PM7_Ionization_Energy_ev 9.062

PM7_Energy_Gap_ev 8.1

PM7_Global_Hardness_ev 4.05

PM7_Global_Softness_ev 0.24691358024691357

PM7_Chemical_Potential_ev -5.012

PM7_Electronigativity_ev 5.012

PM7_Back_Donation_Energy_ev -1.0125

PM7_Electrophilicity_ev 3.101252345679012

OPENEYE_Name 1-isopropyl-7-methyl-4-phenyl-quinazolin-2-one

SMILES c1ccc(cc1)c2c3ccc(cc3n(c(=O)n2)C(C)C)C

Canonical_SMILES Cc1ccc2c(c1)n(C(C)C)c(=O)nc2c1ccccc1

InChI 1/C18H18N2O/c1-12(2)20-16-11-13(3)9-10-15(16)17(19-18(20)21)14-7-5-4-6-8-14/h4-12H,1-3H3

InChI_3D 1S/C18H18N2O/c1-12(2)20-16-11-13(3)9-10-15(16)17(19-18(20)21)14-7-5-4-6-8-14/h4-12H,1-3H3

AuxInfo 1/0/N:16,17,15,1,2,3,4,5,7,6,8,18,11,9,10,12,13,14,19,20,21/E:(1,2)(5,6)(7,8)/rA:39nCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s9s10;;s11;;;s16s17;d13s14;s12s14s18;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:2.6035,-4.2593,0;1.7361,-3.7617,0;3.4711,-3.7619,0;1.7361,-2.7565,0;3.4711,-2.7567,0;.8679,-.4977,0;;.8679,1.5135,0;2.6037,-2.2489,0;1.7371,0,0;0,1.0056,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8675,1.5031,0;2.5958,3.5123,0;3.5985,2.515,0;2.5985,2.5123,0;3.4748,.0023,0;2.6012,1.5123,0;4.3394,1.5082,0;2.6035,-4.7593,0;1.3034,-4.0123,0;3.9037,-4.0125,0;1.3024,-2.5078,0;3.9049,-2.508,0;.8677,-.9977,0;-.4326,-.2506,0;.8679,2.0135,0;-1.1162,1.0693,0;-.6188,1.9368,0;-1.3012,1.7518,0;3.0958,3.5136,0;2.0958,3.5109,0;2.5944,4.0123,0;3.5971,3.015,0;3.5998,2.015,0;4.0985,2.5164,0;2.0985,2.5109,0;

Duplicates DB13649

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13649.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13649.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13649.sdf

Formula	C₁₈H₁₈N₂O
MW	278.35
InChIKey	JTIGKVIOEQASGT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	3.9528
PSA	34.89
MR	87.281
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.28609
PM7_Total_Energy_ev	-3121.48335
PM7_Electronic_Energy_ev	-23378.60175
PM7_Dipole_Debye	6.48164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.062
PM7_LUMO_Energy_ev	-0.962
PM7_COSMO_Area_square_ang	307.61
PM7_COSMO_Volue_cubic_ang	345.8
PM7_Electron_Affinity_ev	0.962
PM7_Ionization_Energy_ev	9.062
PM7_Energy_Gap_ev	8.1
PM7_Global_Hardness_ev	4.05
PM7_Global_Softness_ev	0.24691358024691357
PM7_Chemical_Potential_ev	-5.012
PM7_Electronigativity_ev	5.012
PM7_Back_Donation_Energy_ev	-1.0125
PM7_Electrophilicity_ev	3.101252345679012
OPENEYE_Name	1-isopropyl-7-methyl-4-phenyl-quinazolin-2-one
SMILES	c1ccc(cc1)c2c3ccc(cc3n(c(=O)n2)C(C)C)C
Canonical_SMILES	Cc1ccc2c(c1)n(C(C)C)c(=O)nc2c1ccccc1
InChI	1/C18H18N2O/c1-12(2)20-16-11-13(3)9-10-15(16)17(19-18(20)21)14-7-5-4-6-8-14/h4-12H,1-3H3
InChI_3D	1S/C18H18N2O/c1-12(2)20-16-11-13(3)9-10-15(16)17(19-18(20)21)14-7-5-4-6-8-14/h4-12H,1-3H3
AuxInfo	1/0/N:16,17,15,1,2,3,4,5,7,6,8,18,11,9,10,12,13,14,19,20,21/E:(1,2)(5,6)(7,8)/rA:39nCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s9s10;;s11;;;s16s17;d13s14;s12s14s18;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:2.6035,-4.2593,0;1.7361,-3.7617,0;3.4711,-3.7619,0;1.7361,-2.7565,0;3.4711,-2.7567,0;.8679,-.4977,0;;.8679,1.5135,0;2.6037,-2.2489,0;1.7371,0,0;0,1.0056,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8675,1.5031,0;2.5958,3.5123,0;3.5985,2.515,0;2.5985,2.5123,0;3.4748,.0023,0;2.6012,1.5123,0;4.3394,1.5082,0;2.6035,-4.7593,0;1.3034,-4.0123,0;3.9037,-4.0125,0;1.3024,-2.5078,0;3.9049,-2.508,0;.8677,-.9977,0;-.4326,-.2506,0;.8679,2.0135,0;-1.1162,1.0693,0;-.6188,1.9368,0;-1.3012,1.7518,0;3.0958,3.5136,0;2.0958,3.5109,0;2.5944,4.0123,0;3.5971,3.015,0;3.5998,2.015,0;4.0985,2.5164,0;2.0985,2.5109,0;
Duplicates	DB13649
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13649.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13649.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13649.sdf