CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194952 (108140)

Formula C₁₁H₁₀N₂O

MW 186.21

InChIKey BQXCSFIZYMLIAU-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 1

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 1.7

logP 1.7453

PSA 45.75

MR 55.2597

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.66485

PM7_Total_Energy_ev -2153.61607

PM7_Electronic_Energy_ev -12194.71404

PM7_Dipole_Debye 4.16993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.631

PM7_LUMO_Energy_ev -1.068

PM7_COSMO_Area_square_ang 219.59

PM7_COSMO_Volue_cubic_ang 223.78

PM7_Electron_Affinity_ev 1.068

PM7_Ionization_Energy_ev 9.631

PM7_Energy_Gap_ev 8.563

PM7_Global_Hardness_ev 4.2815

PM7_Global_Softness_ev 0.23356300362022656

PM7_Chemical_Potential_ev -5.3495

PM7_Electronigativity_ev 5.3495

PM7_Back_Donation_Energy_ev -1.070375

PM7_Electrophilicity_ev 3.3419537837206588

OPENEYE_Name 4-methyl-2-phenyl-1~{H}-pyrimidin-6-one

SMILES c1ccc(cc1)c2nc(cc(=O)[nH]2)C

Canonical_SMILES Cc1cc(=O)[nH]c(n1)c1ccccc1

InChI 1/C11H10N2O/c1-8-7-10(14)13-11(12-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13,14)/f/h13H

InChI_3D 1S/C11H10N2O/c1-8-7-10(14)13-11(12-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13,14)

AuxInfo 1/1/N:11,1,2,3,4,5,7,9,6,10,8,12,13,14/E:(3,4)(5,6)/F:m/E:m/rA:24nCCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;d7;s7;s9;d8s9;s8s10;d10;s1;s2;s3;s4;s5;s7;s11;s11;s11;s13;/rC:4.3462,2.5028,0;4.3462,1.5027,0;3.4831,3.0078,0;3.4743,1.0026,0;2.6111,2.5077,0;2.6023,1.5026,0;;1.7348,1.0051,0;.8674,-.4976,0;0,1.0051,0;.8674,-1.4976,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;4.78,2.7515,0;4.7789,1.2521,0;3.4852,3.5078,0;3.4743,.5026,0;2.1796,2.7602,0;-.4327,-.2506,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,-1.9976,0;.8674,2.0126,0;

Duplicates ChEBI194952

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194952.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194952.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194952.sdf

Formula	C₁₁H₁₀N₂O
MW	186.21
InChIKey	BQXCSFIZYMLIAU-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	1
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	1.7
logP	1.7453
PSA	45.75
MR	55.2597
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.66485
PM7_Total_Energy_ev	-2153.61607
PM7_Electronic_Energy_ev	-12194.71404
PM7_Dipole_Debye	4.16993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.631
PM7_LUMO_Energy_ev	-1.068
PM7_COSMO_Area_square_ang	219.59
PM7_COSMO_Volue_cubic_ang	223.78
PM7_Electron_Affinity_ev	1.068
PM7_Ionization_Energy_ev	9.631
PM7_Energy_Gap_ev	8.563
PM7_Global_Hardness_ev	4.2815
PM7_Global_Softness_ev	0.23356300362022656
PM7_Chemical_Potential_ev	-5.3495
PM7_Electronigativity_ev	5.3495
PM7_Back_Donation_Energy_ev	-1.070375
PM7_Electrophilicity_ev	3.3419537837206588
OPENEYE_Name	4-methyl-2-phenyl-1~{H}-pyrimidin-6-one
SMILES	c1ccc(cc1)c2nc(cc(=O)[nH]2)C
Canonical_SMILES	Cc1cc(=O)[nH]c(n1)c1ccccc1
InChI	1/C11H10N2O/c1-8-7-10(14)13-11(12-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13,14)/f/h13H
InChI_3D	1S/C11H10N2O/c1-8-7-10(14)13-11(12-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13,14)
AuxInfo	1/1/N:11,1,2,3,4,5,7,9,6,10,8,12,13,14/E:(3,4)(5,6)/F:m/E:m/rA:24nCCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;d7;s7;s9;d8s9;s8s10;d10;s1;s2;s3;s4;s5;s7;s11;s11;s11;s13;/rC:4.3462,2.5028,0;4.3462,1.5027,0;3.4831,3.0078,0;3.4743,1.0026,0;2.6111,2.5077,0;2.6023,1.5026,0;;1.7348,1.0051,0;.8674,-.4976,0;0,1.0051,0;.8674,-1.4976,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;4.78,2.7515,0;4.7789,1.2521,0;3.4852,3.5078,0;3.4743,.5026,0;2.1796,2.7602,0;-.4327,-.2506,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,-1.9976,0;.8674,2.0126,0;
Duplicates	ChEBI194952
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194952.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194952.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194952.sdf