CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105449_t0 (5653)

Formula C₁₀H₁₀N₂O

MW 174.2

InChIKey ZCWWTKGVCYRGQZ-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 1.9522

PSA 46.01

MR 51.493

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.2046

PM7_Total_Energy_ev -2030.82715

PM7_Electronic_Energy_ev -11333.74329

PM7_Dipole_Debye 1.7809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.095

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 204.61

PM7_COSMO_Volue_cubic_ang 206.41

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 9.095

PM7_Energy_Gap_ev 8.016

PM7_Global_Hardness_ev 4.008

PM7_Global_Softness_ev 0.249500998003992

PM7_Chemical_Potential_ev -5.087

PM7_Electronigativity_ev 5.087

PM7_Back_Donation_Energy_ev -1.002

PM7_Electrophilicity_ev 3.228239645708583

OPENEYE_Name 2,6-dimethylquinazolin-4-ol

SMILES c1cc2c(cc1C)c(nc(n2)C)O

Canonical_SMILES Cc1ccc2c(c1)c(O)nc(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/h13H

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;d7s8;s7;s1;s2;s3;s9;s9;s9;s10;s10;s10;s13;/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;3.0367,-1.7489,0;

Duplicates CHEMBL105449_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105449_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105449_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105449_t0.sdf

Formula	C₁₀H₁₀N₂O
MW	174.2
InChIKey	ZCWWTKGVCYRGQZ-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	1.9522
PSA	46.01
MR	51.493
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.2046
PM7_Total_Energy_ev	-2030.82715
PM7_Electronic_Energy_ev	-11333.74329
PM7_Dipole_Debye	1.7809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.095
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	204.61
PM7_COSMO_Volue_cubic_ang	206.41
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	9.095
PM7_Energy_Gap_ev	8.016
PM7_Global_Hardness_ev	4.008
PM7_Global_Softness_ev	0.249500998003992
PM7_Chemical_Potential_ev	-5.087
PM7_Electronigativity_ev	5.087
PM7_Back_Donation_Energy_ev	-1.002
PM7_Electrophilicity_ev	3.228239645708583
OPENEYE_Name	2,6-dimethylquinazolin-4-ol
SMILES	c1cc2c(cc1C)c(nc(n2)C)O
Canonical_SMILES	Cc1ccc2c(c1)c(O)nc(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/h13H
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;d7s8;s7;s1;s2;s3;s9;s9;s9;s10;s10;s10;s13;/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;3.0367,-1.7489,0;
Duplicates	CHEMBL105449_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105449_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105449_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105449_t0.sdf