CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194259_t0 (2536858)

Formula C₁₇H₁₃N₇O

MW 331.34

InChIKey JTPHKKMJMGEGQC-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 2.3777

PSA 101.38

MR 90.9499

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.00471

PM7_Total_Energy_ev -3858.42405

PM7_Electronic_Energy_ev -28412.35658

PM7_Dipole_Debye 6.24496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.284

PM7_LUMO_Energy_ev -1.44

PM7_COSMO_Area_square_ang 341.74

PM7_COSMO_Volue_cubic_ang 375.37

PM7_Electron_Affinity_ev 1.44

PM7_Ionization_Energy_ev 9.284

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -5.362

PM7_Electronigativity_ev 5.362

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 3.6653549209586944

OPENEYE_Name 2,5-diphenyl-~{N}-(1~{H}-tetrazol-5-yl)pyrazole-3-carboxamide

SMILES c1ccc(cc1)c2cc(n(n2)c3ccccc3)C(=O)Nc4nnn[nH]4

Canonical_SMILES O=C(c1cc(nn1c1ccccc1)c1ccccc1)Nc1nnn[nH]1

InChI 1/C17H13N7O/c25-16(18-17-19-22-23-20-17)15-11-14(12-7-3-1-4-8-12)21-24(15)13-9-5-2-6-10-13/h1-11H,(H2,18,19,20,22,23,25)/f/h18-19H

InChI_3D 1S/C17H13N7O/c25-16(18-17-19-22-23-20-17)15-11-14(12-7-3-1-4-8-12)21-24(15)13-9-5-2-6-10-13/h1-11H,(H2,18,19,20,22,23,25)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,24,19,22,18,20,21,23,25/E:(3,4)(5,6)(7,8)(9,10)(19,20)(22,23)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,24,22,19,18,21,20,23,25/E:(3,4)(5,6)(7,8)(9,10)/rA:38nCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;s11s12;d11;;s15;d14;d16;s19;d20;s16s21;s13s15s18;s16s17;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s24;/rC:-3.1699,1.8809,0;4.8913,2.1088,0;-2.429,2.5525,0;-2.9645,.9022,0;4.6848,1.1303,0;4.151,2.7812,0;-1.4729,2.2423,0;-2.0083,.592,0;3.7284,.821,0;3.1946,2.4719,0;;-1.2577,1.2604,0;2.9784,1.4902,0;-.3065,.9518,0;1.0015,0,0;1.7673,-2.5325,0;1.5883,-.8097,0;.5008,1.5426,0;2.7673,-2.5306,0;3.0761,-3.4833,0;2.2666,-4.0734,0;1.454,-3.4827,0;1.3133,.9518,0;1.1805,-1.7228,0;2.583,-.7064,0;-3.6455,2.0352,0;5.367,2.2627,0;-2.5339,3.0414,0;-3.3364,.568,0;5.0564,.7958,0;4.2563,3.2699,0;-1.1024,2.5781,0;-1.9056,.1026,0;3.6252,.3318,0;2.8244,2.8081,0;-.2944,-.4041,0;.9782,-3.6361,0;.6831,-1.7744,0;

Duplicates CHEMBL5194259_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194259_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194259_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194259_t0.sdf

Formula	C₁₇H₁₃N₇O
MW	331.34
InChIKey	JTPHKKMJMGEGQC-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	2.3777
PSA	101.38
MR	90.9499
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.00471
PM7_Total_Energy_ev	-3858.42405
PM7_Electronic_Energy_ev	-28412.35658
PM7_Dipole_Debye	6.24496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.284
PM7_LUMO_Energy_ev	-1.44
PM7_COSMO_Area_square_ang	341.74
PM7_COSMO_Volue_cubic_ang	375.37
PM7_Electron_Affinity_ev	1.44
PM7_Ionization_Energy_ev	9.284
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-5.362
PM7_Electronigativity_ev	5.362
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	3.6653549209586944
OPENEYE_Name	2,5-diphenyl-~{N}-(1~{H}-tetrazol-5-yl)pyrazole-3-carboxamide
SMILES	c1ccc(cc1)c2cc(n(n2)c3ccccc3)C(=O)Nc4nnn[nH]4
Canonical_SMILES	O=C(c1cc(nn1c1ccccc1)c1ccccc1)Nc1nnn[nH]1
InChI	1/C17H13N7O/c25-16(18-17-19-22-23-20-17)15-11-14(12-7-3-1-4-8-12)21-24(15)13-9-5-2-6-10-13/h1-11H,(H2,18,19,20,22,23,25)/f/h18-19H
InChI_3D	1S/C17H13N7O/c25-16(18-17-19-22-23-20-17)15-11-14(12-7-3-1-4-8-12)21-24(15)13-9-5-2-6-10-13/h1-11H,(H2,18,19,20,22,23,25)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,24,19,22,18,20,21,23,25/E:(3,4)(5,6)(7,8)(9,10)(19,20)(22,23)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,24,22,19,18,21,20,23,25/E:(3,4)(5,6)(7,8)(9,10)/rA:38nCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;s11s12;d11;;s15;d14;d16;s19;d20;s16s21;s13s15s18;s16s17;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s24;/rC:-3.1699,1.8809,0;4.8913,2.1088,0;-2.429,2.5525,0;-2.9645,.9022,0;4.6848,1.1303,0;4.151,2.7812,0;-1.4729,2.2423,0;-2.0083,.592,0;3.7284,.821,0;3.1946,2.4719,0;;-1.2577,1.2604,0;2.9784,1.4902,0;-.3065,.9518,0;1.0015,0,0;1.7673,-2.5325,0;1.5883,-.8097,0;.5008,1.5426,0;2.7673,-2.5306,0;3.0761,-3.4833,0;2.2666,-4.0734,0;1.454,-3.4827,0;1.3133,.9518,0;1.1805,-1.7228,0;2.583,-.7064,0;-3.6455,2.0352,0;5.367,2.2627,0;-2.5339,3.0414,0;-3.3364,.568,0;5.0564,.7958,0;4.2563,3.2699,0;-1.1024,2.5781,0;-1.9056,.1026,0;3.6252,.3318,0;2.8244,2.8081,0;-.2944,-.4041,0;.9782,-3.6361,0;.6831,-1.7744,0;
Duplicates	CHEMBL5194259_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194259_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194259_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194259_t0.sdf