CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196727_t1 (2539548)

Formula C₁₁H₁₃N₃O

MW 203.24

InChIKey XUOYRPHZXUAJDZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

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 1.94

logP 1.5131

PSA 50.68

MR 58.7647

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.61964

PM7_Total_Energy_ev -2378.68906

PM7_Electronic_Energy_ev -14310.67083

PM7_Dipole_Debye 7.06733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.716

PM7_LUMO_Energy_ev -0.477

PM7_COSMO_Area_square_ang 242.6

PM7_COSMO_Volue_cubic_ang 249.24

PM7_Electron_Affinity_ev 0.477

PM7_Ionization_Energy_ev 8.716

PM7_Energy_Gap_ev 8.239

PM7_Global_Hardness_ev 4.1195

PM7_Global_Softness_ev 0.24274790629930817

PM7_Chemical_Potential_ev -4.5965

PM7_Electronigativity_ev 4.5965

PM7_Back_Donation_Energy_ev -1.029875

PM7_Electrophilicity_ev 2.5643660941861874

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

SMILES c1ccnc(c1)n2c(=O)cc([nH]2)CCC

Canonical_SMILES CCCc1[nH]n(c(=O)c1)c1ccccn1

InChI 1/C11H13N3O/c1-2-5-9-8-11(15)14(13-9)10-6-3-4-7-12-10/h3-4,6-8,13H,2,5H2,1H3

InChI_3D 1S/C11H13N3O/c1-2-5-9-8-11(15)14(13-9)10-6-3-4-7-12-10/h3-4,6-8,13H,2,5H2,1H3

AuxInfo 1/0/N:9,11,1,2,10,3,4,8,6,5,7,12,13,14,15/rA:28nCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;;s6;s9s10;d4s5;s6;s5s7s13;d7;s1;s2;s3;s4;s8;s9;s9;s9;s10;s10;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.826,3.2002,0;2.6485,1.5923,0;3.3228,2.3306,0;4.0617,5.9338,0;3.2379,4.1114,0;3.6498,5.0226,0;0,2.0104,0;1.8449,2.9987,0;1.735,2.0001,0;2.8524,.6133,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.8198,2.2755,0;3.6061,6.1398,0;4.5173,5.7279,0;4.2677,6.3895,0;2.7823,4.3174,0;3.6935,3.9054,0;4.1054,4.8167,0;3.1942,5.2286,0;1.4753,3.3355,0;

Duplicates CHEMBL5196727_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196727_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196727_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196727_t1.sdf

Formula	C₁₁H₁₃N₃O
MW	203.24
InChIKey	XUOYRPHZXUAJDZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
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	1.94
logP	1.5131
PSA	50.68
MR	58.7647
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.61964
PM7_Total_Energy_ev	-2378.68906
PM7_Electronic_Energy_ev	-14310.67083
PM7_Dipole_Debye	7.06733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.716
PM7_LUMO_Energy_ev	-0.477
PM7_COSMO_Area_square_ang	242.6
PM7_COSMO_Volue_cubic_ang	249.24
PM7_Electron_Affinity_ev	0.477
PM7_Ionization_Energy_ev	8.716
PM7_Energy_Gap_ev	8.239
PM7_Global_Hardness_ev	4.1195
PM7_Global_Softness_ev	0.24274790629930817
PM7_Chemical_Potential_ev	-4.5965
PM7_Electronigativity_ev	4.5965
PM7_Back_Donation_Energy_ev	-1.029875
PM7_Electrophilicity_ev	2.5643660941861874
OPENEYE_Name	5-propyl-2-(2-pyridyl)-1~{H}-pyrazol-3-one
SMILES	c1ccnc(c1)n2c(=O)cc([nH]2)CCC
Canonical_SMILES	CCCc1[nH]n(c(=O)c1)c1ccccn1
InChI	1/C11H13N3O/c1-2-5-9-8-11(15)14(13-9)10-6-3-4-7-12-10/h3-4,6-8,13H,2,5H2,1H3
InChI_3D	1S/C11H13N3O/c1-2-5-9-8-11(15)14(13-9)10-6-3-4-7-12-10/h3-4,6-8,13H,2,5H2,1H3
AuxInfo	1/0/N:9,11,1,2,10,3,4,8,6,5,7,12,13,14,15/rA:28nCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;;s6;s9s10;d4s5;s6;s5s7s13;d7;s1;s2;s3;s4;s8;s9;s9;s9;s10;s10;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.826,3.2002,0;2.6485,1.5923,0;3.3228,2.3306,0;4.0617,5.9338,0;3.2379,4.1114,0;3.6498,5.0226,0;0,2.0104,0;1.8449,2.9987,0;1.735,2.0001,0;2.8524,.6133,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.8198,2.2755,0;3.6061,6.1398,0;4.5173,5.7279,0;4.2677,6.3895,0;2.7823,4.3174,0;3.6935,3.9054,0;4.1054,4.8167,0;3.1942,5.2286,0;1.4753,3.3355,0;
Duplicates	CHEMBL5196727_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196727_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196727_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196727_t1.sdf