CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192546_t1 (2534945)

Formula C₁₅H₁₃N₃O₂

MW 267.29

InChIKey DAUZSCSJZUQOQF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 2.2362

PSA 59.91

MR 76.1127

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.70109

PM7_Total_Energy_ev -3164.29441

PM7_Electronic_Energy_ev -20770.91581

PM7_Dipole_Debye 7.8528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -0.871

PM7_COSMO_Area_square_ang 292.78

PM7_COSMO_Volue_cubic_ang 310.69

PM7_Electron_Affinity_ev 0.871

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 7.878

PM7_Global_Hardness_ev 3.939

PM7_Global_Softness_ev 0.2538715410002539

PM7_Chemical_Potential_ev -4.81

PM7_Electronigativity_ev 4.81

PM7_Back_Donation_Energy_ev -0.98475

PM7_Electrophilicity_ev 2.936798679867987

OPENEYE_Name 5-(3-methoxyphenyl)-2-(2-pyridyl)-1~{H}-pyrazol-3-one

SMILES c1ccnc(c1)n2c(=O)cc([nH]2)c3cccc(c3)OC

Canonical_SMILES COc1cccc(c1)c1[nH]n(c(=O)c1)c1ccccn1

InChI 1/C15H13N3O2/c1-20-12-6-4-5-11(9-12)13-10-15(19)18(17-13)14-7-2-3-8-16-14/h2-10,17H,1H3

InChI_3D 1S/C15H13N3O2/c1-20-12-6-4-5-11(9-12)13-10-15(19)18(17-13)14-7-2-3-8-16-14/h2-10,17H,1H3

AuxInfo 1/0/N:15,1,3,2,4,5,6,8,7,14,9,10,12,11,13,16,17,18,19,20/rA:33nCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;s3;s4d7;d5s7;d6;s9;;d12s13;;d8s11;s12;s11s13s17;d13;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s15;s17;/rC:;3.0638,5.8377,0;-.8675,.4975,0;2.6559,4.9246,0;4.064,5.9385,0;.8675,.4975,0;4.238,4.2122,0;-.8675,1.5027,0;3.2379,4.1114,0;4.6561,5.1263,0;.8675,1.5027,0;2.826,3.2002,0;2.6485,1.5923,0;3.3228,2.3306,0;6.2354,4.4151,0;0,2.0104,0;1.8449,2.9987,0;1.735,2.0001,0;2.8524,.6133,0;5.6511,5.2266,0;0,-.5,0;2.7711,6.243,0;-1.3001,.2469,0;2.1584,4.8745,0;4.2679,6.395,0;1.3001,.2469,0;4.529,3.8056,0;-1.3012,1.7514,0;3.8198,2.2755,0;5.8297,4.1229,0;6.6412,4.7073,0;6.5276,4.0094,0;1.4753,3.3355,0;

Duplicates CHEMBL5192546_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192546_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192546_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192546_t1.sdf

Formula	C₁₅H₁₃N₃O₂
MW	267.29
InChIKey	DAUZSCSJZUQOQF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	2.2362
PSA	59.91
MR	76.1127
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.70109
PM7_Total_Energy_ev	-3164.29441
PM7_Electronic_Energy_ev	-20770.91581
PM7_Dipole_Debye	7.8528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-0.871
PM7_COSMO_Area_square_ang	292.78
PM7_COSMO_Volue_cubic_ang	310.69
PM7_Electron_Affinity_ev	0.871
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	7.878
PM7_Global_Hardness_ev	3.939
PM7_Global_Softness_ev	0.2538715410002539
PM7_Chemical_Potential_ev	-4.81
PM7_Electronigativity_ev	4.81
PM7_Back_Donation_Energy_ev	-0.98475
PM7_Electrophilicity_ev	2.936798679867987
OPENEYE_Name	5-(3-methoxyphenyl)-2-(2-pyridyl)-1~{H}-pyrazol-3-one
SMILES	c1ccnc(c1)n2c(=O)cc([nH]2)c3cccc(c3)OC
Canonical_SMILES	COc1cccc(c1)c1[nH]n(c(=O)c1)c1ccccn1
InChI	1/C15H13N3O2/c1-20-12-6-4-5-11(9-12)13-10-15(19)18(17-13)14-7-2-3-8-16-14/h2-10,17H,1H3
InChI_3D	1S/C15H13N3O2/c1-20-12-6-4-5-11(9-12)13-10-15(19)18(17-13)14-7-2-3-8-16-14/h2-10,17H,1H3
AuxInfo	1/0/N:15,1,3,2,4,5,6,8,7,14,9,10,12,11,13,16,17,18,19,20/rA:33nCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;s3;s4d7;d5s7;d6;s9;;d12s13;;d8s11;s12;s11s13s17;d13;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s15;s17;/rC:;3.0638,5.8377,0;-.8675,.4975,0;2.6559,4.9246,0;4.064,5.9385,0;.8675,.4975,0;4.238,4.2122,0;-.8675,1.5027,0;3.2379,4.1114,0;4.6561,5.1263,0;.8675,1.5027,0;2.826,3.2002,0;2.6485,1.5923,0;3.3228,2.3306,0;6.2354,4.4151,0;0,2.0104,0;1.8449,2.9987,0;1.735,2.0001,0;2.8524,.6133,0;5.6511,5.2266,0;0,-.5,0;2.7711,6.243,0;-1.3001,.2469,0;2.1584,4.8745,0;4.2679,6.395,0;1.3001,.2469,0;4.529,3.8056,0;-1.3012,1.7514,0;3.8198,2.2755,0;5.8297,4.1229,0;6.6412,4.7073,0;6.5276,4.0094,0;1.4753,3.3355,0;
Duplicates	CHEMBL5192546_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192546_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192546_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192546_t1.sdf