CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199268_t1 (2542229)

Formula C₁₄H₁₃N₃O

MW 239.28

InChIKey MJOQOQWSYYGTBH-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 1.1441

PSA 64.7

MR 72.2144

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.40351

PM7_Total_Energy_ev -2746.35961

PM7_Electronic_Energy_ev -18338.3333

PM7_Dipole_Debye 5.30997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.928

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 260.34

PM7_COSMO_Volue_cubic_ang 286.4

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 7.928

PM7_Energy_Gap_ev 7.418

PM7_Global_Hardness_ev 3.709

PM7_Global_Softness_ev 0.26961445133459155

PM7_Chemical_Potential_ev -4.219

PM7_Electronigativity_ev 4.219

PM7_Back_Donation_Energy_ev -0.92725

PM7_Electrophilicity_ev 2.3995633593960637

OPENEYE_Name 3-[(~{Z})-(3-methyl-5-methylene-1~{H}-pyrazol-4-ylidene)methyl]-1~{H}-indol-2-ol

SMILES c1ccc2c(c1)c(c([nH]2)O)C=c3c(n[nH]c3=C)C

Canonical_SMILES Oc1[nH]c2c(c1/C=c/1c(C)n[nH]c1=C)cccc2

InChI 1/C14H13N3O/c1-8-11(9(2)17-16-8)7-12-10-5-3-4-6-13(10)15-14(12)18/h3-7,15-16,18H,1H2,2H3

InChI_3D 1S/C14H13N3O/c1-8-11(9(2)17-16-8)7-12-10-5-3-4-6-13(10)15-14(12)18/h3-7,15-16,18H,1H2,2H3/b11-7-

AuxInfo 1/0/N:14,13,1,2,3,4,12,9,8,5,6,10,7,11,17,16,15,18/rA:31nCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;s6;s5;d10;w6s10;s8;d9;d8;s9s15;s7s11;s11;s1;s2;s3;s4;s12;s13;s13;s13;s14;s14;s16;s17;s18;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;4.9462,-2.3408,0;1.736,1.0058,0;5.6902,-1.6727,0;5.3547,-3.2552,0;2.6938,-.3125,0;3.2858,.5023,0;3.2345,-1.9769,0;5.584,-.6784,0;4.8548,-4.1213,0;6.559,-2.1688,0;6.3509,-3.1517,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8999,-2.3484,0;6.0812,-.6253,0;5.0869,-.7315,0;5.531,-.1812,0;4.3548,-4.1213,0;5.1048,-4.5543,0;6.6855,-3.5233,0;2.8483,1.7924,0;4.5358,.9354,0;

Duplicates CHEMBL5199268_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199268_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199268_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199268_t1.sdf

Formula	C₁₄H₁₃N₃O
MW	239.28
InChIKey	MJOQOQWSYYGTBH-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	1.1441
PSA	64.7
MR	72.2144
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.40351
PM7_Total_Energy_ev	-2746.35961
PM7_Electronic_Energy_ev	-18338.3333
PM7_Dipole_Debye	5.30997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.928
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	260.34
PM7_COSMO_Volue_cubic_ang	286.4
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	7.928
PM7_Energy_Gap_ev	7.418
PM7_Global_Hardness_ev	3.709
PM7_Global_Softness_ev	0.26961445133459155
PM7_Chemical_Potential_ev	-4.219
PM7_Electronigativity_ev	4.219
PM7_Back_Donation_Energy_ev	-0.92725
PM7_Electrophilicity_ev	2.3995633593960637
OPENEYE_Name	3-[(~{Z})-(3-methyl-5-methylene-1~{H}-pyrazol-4-ylidene)methyl]-1~{H}-indol-2-ol
SMILES	c1ccc2c(c1)c(c([nH]2)O)C=c3c(n[nH]c3=C)C
Canonical_SMILES	Oc1[nH]c2c(c1/C=c/1c(C)n[nH]c1=C)cccc2
InChI	1/C14H13N3O/c1-8-11(9(2)17-16-8)7-12-10-5-3-4-6-13(10)15-14(12)18/h3-7,15-16,18H,1H2,2H3
InChI_3D	1S/C14H13N3O/c1-8-11(9(2)17-16-8)7-12-10-5-3-4-6-13(10)15-14(12)18/h3-7,15-16,18H,1H2,2H3/b11-7-
AuxInfo	1/0/N:14,13,1,2,3,4,12,9,8,5,6,10,7,11,17,16,15,18/rA:31nCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;s6;s5;d10;w6s10;s8;d9;d8;s9s15;s7s11;s11;s1;s2;s3;s4;s12;s13;s13;s13;s14;s14;s16;s17;s18;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;4.9462,-2.3408,0;1.736,1.0058,0;5.6902,-1.6727,0;5.3547,-3.2552,0;2.6938,-.3125,0;3.2858,.5023,0;3.2345,-1.9769,0;5.584,-.6784,0;4.8548,-4.1213,0;6.559,-2.1688,0;6.3509,-3.1517,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8999,-2.3484,0;6.0812,-.6253,0;5.0869,-.7315,0;5.531,-.1812,0;4.3548,-4.1213,0;5.1048,-4.5543,0;6.6855,-3.5233,0;2.8483,1.7924,0;4.5358,.9354,0;
Duplicates	CHEMBL5199268_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199268_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199268_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199268_t1.sdf