CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16965_p0 (13247)

Formula C₁₂H₁₃Cl₂N₃O₂

MW 302.16

InChIKey LQNHWKHRUWSYBK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 2.4463

PSA 67.15

MR 76.6897

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.42269

PM7_Total_Energy_ev -3332.24144

PM7_Electronic_Energy_ev -21946.17327

PM7_Dipole_Debye 4.58804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.001

PM7_LUMO_Energy_ev -1.257

PM7_COSMO_Area_square_ang 294.61

PM7_COSMO_Volue_cubic_ang 317.72

PM7_Electron_Affinity_ev 1.257

PM7_Ionization_Energy_ev 9.001

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -5.129

PM7_Electronigativity_ev 5.129

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 3.3970352530991734

OPENEYE_Name 5,7-dichloro-2-(ethylaminomethyl)-8-hydroxy-3-methyl-quinazolin-4-one

SMILES c1c(c2c(c(c1Cl)O)nc(n(c2=O)C)CNCC)Cl

Canonical_SMILES CCNCc1nc2c(O)c(Cl)cc(c2c(=O)n1C)Cl

InChI 1/C12H13Cl2N3O2/c1-3-15-5-8-16-10-9(12(19)17(8)2)6(13)4-7(14)11(10)18/h4,15,18H,3,5H2,1-2H3

InChI_3D 1S/C12H13Cl2N3O2/c1-3-15-5-8-16-10-9(12(19)17(8)2)6(13)4-7(14)11(10)18/h4,15,18H,3,5H2,1-2H3

AuxInfo 1/0/N:9,10,12,1,11,5,6,8,2,3,4,7,18,19,15,13,14,17,16/rA:32nCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHH/rB:;d2;s3;d1s2;s1d4;s2;;;;s8;s9;s3d8;s7s8s10;s11s12;d7;s4;s5;s6;s1;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s17;/rC:;1.7371,0,0;1.7358,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;5.2046,4.0084,0;4.3408,-.4978,0;4.3394,1.5082,0;5.2049,3.0084,0;2.6012,1.5123,0;3.4748,.0023,0;5.2052,2.0084,0;2.6037,-1.4989,0;.8679,2.5135,0;.8676,-1.4977,0;-.8675,1.5031,0;-.4326,-.2506,0;4.7046,4.0083,0;5.7046,4.0086,0;5.2045,4.5084,0;4.5908,-.0648,0;4.0908,-.9308,0;4.7738,-.7478,0;4.0892,1.9411,0;4.5895,1.0752,0;5.7049,3.0086,0;4.7049,3.0083,0;5.6383,1.7586,0;.4349,2.7635,0;

Duplicates DB16965_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16965_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16965_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16965_p0.sdf

Formula	C₁₂H₁₃Cl₂N₃O₂
MW	302.16
InChIKey	LQNHWKHRUWSYBK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	2.4463
PSA	67.15
MR	76.6897
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.42269
PM7_Total_Energy_ev	-3332.24144
PM7_Electronic_Energy_ev	-21946.17327
PM7_Dipole_Debye	4.58804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.001
PM7_LUMO_Energy_ev	-1.257
PM7_COSMO_Area_square_ang	294.61
PM7_COSMO_Volue_cubic_ang	317.72
PM7_Electron_Affinity_ev	1.257
PM7_Ionization_Energy_ev	9.001
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-5.129
PM7_Electronigativity_ev	5.129
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	3.3970352530991734
OPENEYE_Name	5,7-dichloro-2-(ethylaminomethyl)-8-hydroxy-3-methyl-quinazolin-4-one
SMILES	c1c(c2c(c(c1Cl)O)nc(n(c2=O)C)CNCC)Cl
Canonical_SMILES	CCNCc1nc2c(O)c(Cl)cc(c2c(=O)n1C)Cl
InChI	1/C12H13Cl2N3O2/c1-3-15-5-8-16-10-9(12(19)17(8)2)6(13)4-7(14)11(10)18/h4,15,18H,3,5H2,1-2H3
InChI_3D	1S/C12H13Cl2N3O2/c1-3-15-5-8-16-10-9(12(19)17(8)2)6(13)4-7(14)11(10)18/h4,15,18H,3,5H2,1-2H3
AuxInfo	1/0/N:9,10,12,1,11,5,6,8,2,3,4,7,18,19,15,13,14,17,16/rA:32nCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHH/rB:;d2;s3;d1s2;s1d4;s2;;;;s8;s9;s3d8;s7s8s10;s11s12;d7;s4;s5;s6;s1;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s17;/rC:;1.7371,0,0;1.7358,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;5.2046,4.0084,0;4.3408,-.4978,0;4.3394,1.5082,0;5.2049,3.0084,0;2.6012,1.5123,0;3.4748,.0023,0;5.2052,2.0084,0;2.6037,-1.4989,0;.8679,2.5135,0;.8676,-1.4977,0;-.8675,1.5031,0;-.4326,-.2506,0;4.7046,4.0083,0;5.7046,4.0086,0;5.2045,4.5084,0;4.5908,-.0648,0;4.0908,-.9308,0;4.7738,-.7478,0;4.0892,1.9411,0;4.5895,1.0752,0;5.7049,3.0086,0;4.7049,3.0083,0;5.6383,1.7586,0;.4349,2.7635,0;
Duplicates	DB16965_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16965_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16965_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16965_p0.sdf