CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105449_t1 (5654)

Formula C₁₀H₁₀N₂O

MW 174.2

InChIKey ZCWWTKGVCYRGQZ-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 1.5399

PSA 45.75

MR 52.2957

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.05509

PM7_Total_Energy_ev -2031.51642

PM7_Electronic_Energy_ev -11321.64573

PM7_Dipole_Debye 1.57893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.071

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 204.65

PM7_COSMO_Volue_cubic_ang 207.47

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 9.071

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -4.8275

PM7_Electronigativity_ev 4.8275

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 2.745935695770001

OPENEYE_Name 2,6-dimethyl-3~{H}-quinazolin-4-one

SMILES c1cc2c(cc1C)c(=O)[nH]c(n2)C

Canonical_SMILES Cc1ccc2c(c1)c(=O)[nH]c(n2)C

InChI 1/C10H10N2O/c1-6-3-4-9-8(5-6)10(13)12-7(2)11-9/h3-5H,1-2H3,(H,11,12,13)/f/h12H

InChI_3D 1S/C10H10N2O/c1-6-3-4-9-8(5-6)10(13)12-7(2)11-9/h3-5H,1-2H3,(H,11,12,13)

AuxInfo 1/1/N:9,10,1,2,3,5,8,4,6,7,11,12,13/F:m/rA:23nCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;s5;s8;s6d8;s7s8;d7;s1;s2;s3;s9;s9;s9;s10;s10;s10;s12;/rC:0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8653,-.5013,0;4.3394,1.5082,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;3.9078,-.2477,0;

Duplicates CHEMBL105449_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105449_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105449_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105449_t1.sdf

Formula	C₁₀H₁₀N₂O
MW	174.2
InChIKey	ZCWWTKGVCYRGQZ-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	1.5399
PSA	45.75
MR	52.2957
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.05509
PM7_Total_Energy_ev	-2031.51642
PM7_Electronic_Energy_ev	-11321.64573
PM7_Dipole_Debye	1.57893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.071
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	204.65
PM7_COSMO_Volue_cubic_ang	207.47
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	9.071
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-4.8275
PM7_Electronigativity_ev	4.8275
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	2.745935695770001
OPENEYE_Name	2,6-dimethyl-3~{H}-quinazolin-4-one
SMILES	c1cc2c(cc1C)c(=O)[nH]c(n2)C
Canonical_SMILES	Cc1ccc2c(c1)c(=O)[nH]c(n2)C
InChI	1/C10H10N2O/c1-6-3-4-9-8(5-6)10(13)12-7(2)11-9/h3-5H,1-2H3,(H,11,12,13)/f/h12H
InChI_3D	1S/C10H10N2O/c1-6-3-4-9-8(5-6)10(13)12-7(2)11-9/h3-5H,1-2H3,(H,11,12,13)
AuxInfo	1/1/N:9,10,1,2,3,5,8,4,6,7,11,12,13/F:m/rA:23nCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;s5;s8;s6d8;s7s8;d7;s1;s2;s3;s9;s9;s9;s10;s10;s10;s12;/rC:0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8653,-.5013,0;4.3394,1.5082,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;3.9078,-.2477,0;
Duplicates	CHEMBL105449_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105449_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105449_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105449_t1.sdf