CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183470 (98282)

Formula C₁₅H₁₂ClN₃O

MW 285.73

InChIKey KTIQKNGWFNDPNJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 2.8016

PSA 47.78

MR 79.523

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.86934

PM7_Total_Energy_ev -3125.01851

PM7_Electronic_Energy_ev -21266.55133

PM7_Dipole_Debye 3.45829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.516

PM7_LUMO_Energy_ev -0.988

PM7_COSMO_Area_square_ang 287.26

PM7_COSMO_Volue_cubic_ang 320.57

PM7_Electron_Affinity_ev 0.988

PM7_Ionization_Energy_ev 9.516

PM7_Energy_Gap_ev 8.528

PM7_Global_Hardness_ev 4.264

PM7_Global_Softness_ev 0.23452157598499063

PM7_Chemical_Potential_ev -5.252

PM7_Electronigativity_ev 5.252

PM7_Back_Donation_Energy_ev -1.066

PM7_Electrophilicity_ev 3.2344634146341464

OPENEYE_Name 7-chloro-2-methyl-3-(4-pyridylmethyl)quinazolin-4-one

SMILES c1cc(cc2c1c(=O)n(c(n2)C)Cc3ccncc3)Cl

Canonical_SMILES Clc1ccc2c(c1)nc(n(c2=O)Cc1ccncc1)C

InChI 1/C15H12ClN3O/c1-10-18-14-8-12(16)2-3-13(14)15(20)19(10)9-11-4-6-17-7-5-11/h2-8H,9H2,1H3

InChI_3D 1S/C15H12ClN3O/c1-10-18-14-8-12(16)2-3-13(14)15(20)19(10)9-11-4-6-17-7-5-11/h2-8H,9H2,1H3

AuxInfo 1/0/N:14,2,1,3,4,6,7,5,15,13,9,11,8,10,12,20,16,17,18,19/E:(4,5)(6,7)/rA:32nCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;s3d4;s5d8;s2d5;s8;;s13;s9;s6d7;s10d13;s12s13s15;d12;s11;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;/rC:.8679,-.4977,0;;6.0714,-.4954,0;5.2038,-1.9979,0;.8679,1.5135,0;6.9419,-.998,0;6.0743,-2.5005,0;1.7371,0,0;5.2068,-.9978,0;1.7358,1.0056,0;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3394,1.5082,0;4.3408,-.4978,0;6.9478,-2.0032,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-.8675,1.5031,0;.8677,-.9977,0;-.4326,-.2506,0;6.0707,.0046,0;4.7704,-2.2472,0;.8679,2.0135,0;7.3742,-.7468,0;6.0728,-3.0005,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;4.0908,-.9308,0;4.5908,-.0648,0;

Duplicates ChEBI183470

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183470.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183470.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183470.sdf

Formula	C₁₅H₁₂ClN₃O
MW	285.73
InChIKey	KTIQKNGWFNDPNJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	2.8016
PSA	47.78
MR	79.523
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.86934
PM7_Total_Energy_ev	-3125.01851
PM7_Electronic_Energy_ev	-21266.55133
PM7_Dipole_Debye	3.45829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.516
PM7_LUMO_Energy_ev	-0.988
PM7_COSMO_Area_square_ang	287.26
PM7_COSMO_Volue_cubic_ang	320.57
PM7_Electron_Affinity_ev	0.988
PM7_Ionization_Energy_ev	9.516
PM7_Energy_Gap_ev	8.528
PM7_Global_Hardness_ev	4.264
PM7_Global_Softness_ev	0.23452157598499063
PM7_Chemical_Potential_ev	-5.252
PM7_Electronigativity_ev	5.252
PM7_Back_Donation_Energy_ev	-1.066
PM7_Electrophilicity_ev	3.2344634146341464
OPENEYE_Name	7-chloro-2-methyl-3-(4-pyridylmethyl)quinazolin-4-one
SMILES	c1cc(cc2c1c(=O)n(c(n2)C)Cc3ccncc3)Cl
Canonical_SMILES	Clc1ccc2c(c1)nc(n(c2=O)Cc1ccncc1)C
InChI	1/C15H12ClN3O/c1-10-18-14-8-12(16)2-3-13(14)15(20)19(10)9-11-4-6-17-7-5-11/h2-8H,9H2,1H3
InChI_3D	1S/C15H12ClN3O/c1-10-18-14-8-12(16)2-3-13(14)15(20)19(10)9-11-4-6-17-7-5-11/h2-8H,9H2,1H3
AuxInfo	1/0/N:14,2,1,3,4,6,7,5,15,13,9,11,8,10,12,20,16,17,18,19/E:(4,5)(6,7)/rA:32nCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;s3d4;s5d8;s2d5;s8;;s13;s9;s6d7;s10d13;s12s13s15;d12;s11;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;/rC:.8679,-.4977,0;;6.0714,-.4954,0;5.2038,-1.9979,0;.8679,1.5135,0;6.9419,-.998,0;6.0743,-2.5005,0;1.7371,0,0;5.2068,-.9978,0;1.7358,1.0056,0;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3394,1.5082,0;4.3408,-.4978,0;6.9478,-2.0032,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-.8675,1.5031,0;.8677,-.9977,0;-.4326,-.2506,0;6.0707,.0046,0;4.7704,-2.2472,0;.8679,2.0135,0;7.3742,-.7468,0;6.0728,-3.0005,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;4.0908,-.9308,0;4.5908,-.0648,0;
Duplicates	ChEBI183470
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183470.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183470.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183470.sdf