CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03996 (4286)

Formula C₁₇H₁₅ClN₂O₂

MW 314.77

InChIKey QBZAPFWYAPXRGQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 3.1167

PSA 52.9

MR 94.064

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.46237

PM7_Total_Energy_ev -3519.48016

PM7_Electronic_Energy_ev -25658.10284

PM7_Dipole_Debye 5.63222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.165

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 315.15

PM7_COSMO_Volue_cubic_ang 364.54

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 9.165

PM7_Energy_Gap_ev 8.305

PM7_Global_Hardness_ev 4.1525

PM7_Global_Softness_ev 0.2408187838651415

PM7_Chemical_Potential_ev -5.0125

PM7_Electronigativity_ev 5.0125

PM7_Back_Donation_Energy_ev -1.038125

PM7_Electrophilicity_ev 3.0253047862733293

OPENEYE_Name 1-[(3~{S})-5-(2-chlorophenyl)-3-(3-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

SMILES c1ccc(c(c1)C2=NN(C(C2)c3cccc(c3)O)C(=O)C)Cl

Canonical_SMILES Oc1cccc(c1)[C@@H]1CC(=NN1C(=O)C)c1ccccc1Cl

InChI 1/C17H15ClN2O2/c1-11(21)20-17(12-5-4-6-13(22)9-12)10-16(19-20)14-7-2-3-8-15(14)18/h2-9,17,22H,10H2,1H3

InChI_3D 1S/C17H15ClN2O2/c1-11(21)20-17(12-5-4-6-13(22)9-12)10-16(19-20)14-7-2-3-8-15(14)18/h2-9,17,22H,10H2,1H3/t17-/m0/s1

AuxInfo 1/0/N:17,1,2,3,5,6,4,7,8,15,14,10,11,9,12,13,16,22,18,19,20,21/rA:37cCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d4;s5d8;d6s8;d7s9;s9;;s13;s10s15;s14;d13;s14s16s18;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s17;s17;s17;s21;/rC:3.1747,-1.5126,0;2.7722,-2.4281,0;-2.9242,-1.1635,0;2.5878,-.7029,0;-2.0122,-.7534,0;-3.738,-.5734,0;1.7727,-2.5349,0;-2.7194,.8311,0;1.5883,-.8097,0;-1.9056,.241,0;-3.6397,.4269,0;1.1757,-1.7263,0;1.0015,0,0;.4993,2.5426,0;;-.3065,.9518,0;1.3645,3.0439,0;1.3133,.9518,0;.5008,1.5426,0;-.3675,3.0413,0;-4.4492,1.014,0;.1813,-1.8325,0;3.6719,-1.4595,0;3.0674,-2.8317,0;-2.9754,-1.6609,0;2.7911,-.2461,0;-1.6074,-1.0469,0;-4.194,-.7785,0;1.5715,-2.9926,0;-2.6661,1.3283,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;1.1139,3.4766,0;1.6152,2.6113,0;1.7972,3.2946,0;-4.9058,.8103,0;

Duplicates DB03996

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03996.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03996.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03996.sdf

Formula	C₁₇H₁₅ClN₂O₂
MW	314.77
InChIKey	QBZAPFWYAPXRGQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	3.1167
PSA	52.9
MR	94.064
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.46237
PM7_Total_Energy_ev	-3519.48016
PM7_Electronic_Energy_ev	-25658.10284
PM7_Dipole_Debye	5.63222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.165
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	315.15
PM7_COSMO_Volue_cubic_ang	364.54
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	9.165
PM7_Energy_Gap_ev	8.305
PM7_Global_Hardness_ev	4.1525
PM7_Global_Softness_ev	0.2408187838651415
PM7_Chemical_Potential_ev	-5.0125
PM7_Electronigativity_ev	5.0125
PM7_Back_Donation_Energy_ev	-1.038125
PM7_Electrophilicity_ev	3.0253047862733293
OPENEYE_Name	1-[(3~{S})-5-(2-chlorophenyl)-3-(3-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILES	c1ccc(c(c1)C2=NN(C(C2)c3cccc(c3)O)C(=O)C)Cl
Canonical_SMILES	Oc1cccc(c1)[C@@H]1CC(=NN1C(=O)C)c1ccccc1Cl
InChI	1/C17H15ClN2O2/c1-11(21)20-17(12-5-4-6-13(22)9-12)10-16(19-20)14-7-2-3-8-15(14)18/h2-9,17,22H,10H2,1H3
InChI_3D	1S/C17H15ClN2O2/c1-11(21)20-17(12-5-4-6-13(22)9-12)10-16(19-20)14-7-2-3-8-15(14)18/h2-9,17,22H,10H2,1H3/t17-/m0/s1
AuxInfo	1/0/N:17,1,2,3,5,6,4,7,8,15,14,10,11,9,12,13,16,22,18,19,20,21/rA:37cCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d4;s5d8;d6s8;d7s9;s9;;s13;s10s15;s14;d13;s14s16s18;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s17;s17;s17;s21;/rC:3.1747,-1.5126,0;2.7722,-2.4281,0;-2.9242,-1.1635,0;2.5878,-.7029,0;-2.0122,-.7534,0;-3.738,-.5734,0;1.7727,-2.5349,0;-2.7194,.8311,0;1.5883,-.8097,0;-1.9056,.241,0;-3.6397,.4269,0;1.1757,-1.7263,0;1.0015,0,0;.4993,2.5426,0;;-.3065,.9518,0;1.3645,3.0439,0;1.3133,.9518,0;.5008,1.5426,0;-.3675,3.0413,0;-4.4492,1.014,0;.1813,-1.8325,0;3.6719,-1.4595,0;3.0674,-2.8317,0;-2.9754,-1.6609,0;2.7911,-.2461,0;-1.6074,-1.0469,0;-4.194,-.7785,0;1.5715,-2.9926,0;-2.6661,1.3283,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;1.1139,3.4766,0;1.6152,2.6113,0;1.7972,3.2946,0;-4.9058,.8103,0;
Duplicates	DB03996
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03996.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03996.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03996.sdf