CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198381_s0_p0_t0 (2541303)

Formula C₉H₁₁N₇

MW 217.23

InChIKey BYQPVGDYPMMQJP-WMAPURHFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 1.108

PSA 124.67

MR 71.3629

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.45952

PM7_Total_Energy_ev -2554.5178

PM7_Electronic_Energy_ev -15541.081

PM7_Dipole_Debye 1.3214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.102

PM7_LUMO_Energy_ev -0.909

PM7_COSMO_Area_square_ang 241.32

PM7_COSMO_Volue_cubic_ang 250.63

PM7_Electron_Affinity_ev 0.909

PM7_Ionization_Energy_ev 8.102

PM7_Energy_Gap_ev 7.193

PM7_Global_Hardness_ev 3.5965

PM7_Global_Softness_ev 0.27804810232170163

PM7_Chemical_Potential_ev -4.5055

PM7_Electronigativity_ev 4.5055

PM7_Back_Donation_Energy_ev -0.899125

PM7_Electrophilicity_ev 2.822122932017239

OPENEYE_Name ~{N}2-[(~{E})-(3-amino-5-imino-1~{H}-pyrazol-4-ylidene)amino]benzene-1,2-diamine

SMILES c1ccc(c(c1)N)NN=C2C(=NNC2=N)N

Canonical_SMILES N=C1NN=C(/C/1=N/Nc1ccccc1N)N

InChI 1/C9H11N7/c10-5-3-1-2-4-6(5)13-14-7-8(11)15-16-9(7)12/h1-4,13H,10H2,(H4,11,12,14,15,16)/f/h11,15H,12H2

InChI_3D 1S/C9H11N7/c10-5-3-1-2-4-6(5)13-14-7-8(11)15-16-9(7)12/h1-4,13H,10H2,(H4,11,12,14,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,14,15,11,16,12,10,13/E:(8,9)(11,12)(15,16)/F:1,2,3,4,5,6,7,9,8,14,11,15,16,12,13,10/rA:27nCCCCCCCCCNNNNNNNHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;d8;w9;w7;s9s10;s5;s8;s6s12;s1;s2;s3;s4;s11;s13;s14;s14;s15;s15;s16;/rC:-1.956,-4.1555,0;-2.3642,-3.2425,0;-.9619,-4.2642,0;-1.7723,-2.4301,0;-.37,-3.4517,0;-.7722,-2.5306,0;;-.3065,.9518,0;1.0015,0,0;.5008,1.5426,0;1.5883,-.8097,0;-.5888,-.8082,0;1.3133,.9518,0;.6241,-3.5605,0;-1.2577,1.2604,0;-.1833,-1.7223,0;-2.2504,-4.5596,0;-2.8614,-3.1903,0;-.7598,-4.7215,0;-1.9764,-1.9737,0;2.0856,-.7581,0;1.789,1.1056,0;.9197,-3.1573,0;.8255,-4.0181,0;-1.6291,.9257,0;-1.3618,1.7495,0;.3139,-1.7752,0;

Duplicates CHEMBL5198381_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198381_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198381_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198381_s0_p0_t0.sdf

Formula	C₉H₁₁N₇
MW	217.23
InChIKey	BYQPVGDYPMMQJP-WMAPURHFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	1.108
PSA	124.67
MR	71.3629
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.45952
PM7_Total_Energy_ev	-2554.5178
PM7_Electronic_Energy_ev	-15541.081
PM7_Dipole_Debye	1.3214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.102
PM7_LUMO_Energy_ev	-0.909
PM7_COSMO_Area_square_ang	241.32
PM7_COSMO_Volue_cubic_ang	250.63
PM7_Electron_Affinity_ev	0.909
PM7_Ionization_Energy_ev	8.102
PM7_Energy_Gap_ev	7.193
PM7_Global_Hardness_ev	3.5965
PM7_Global_Softness_ev	0.27804810232170163
PM7_Chemical_Potential_ev	-4.5055
PM7_Electronigativity_ev	4.5055
PM7_Back_Donation_Energy_ev	-0.899125
PM7_Electrophilicity_ev	2.822122932017239
OPENEYE_Name	~{N}2-[(~{E})-(3-amino-5-imino-1~{H}-pyrazol-4-ylidene)amino]benzene-1,2-diamine
SMILES	c1ccc(c(c1)N)NN=C2C(=NNC2=N)N
Canonical_SMILES	N=C1NN=C(/C/1=N/Nc1ccccc1N)N
InChI	1/C9H11N7/c10-5-3-1-2-4-6(5)13-14-7-8(11)15-16-9(7)12/h1-4,13H,10H2,(H4,11,12,14,15,16)/f/h11,15H,12H2
InChI_3D	1S/C9H11N7/c10-5-3-1-2-4-6(5)13-14-7-8(11)15-16-9(7)12/h1-4,13H,10H2,(H4,11,12,14,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,14,15,11,16,12,10,13/E:(8,9)(11,12)(15,16)/F:1,2,3,4,5,6,7,9,8,14,11,15,16,12,13,10/rA:27nCCCCCCCCCNNNNNNNHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;d8;w9;w7;s9s10;s5;s8;s6s12;s1;s2;s3;s4;s11;s13;s14;s14;s15;s15;s16;/rC:-1.956,-4.1555,0;-2.3642,-3.2425,0;-.9619,-4.2642,0;-1.7723,-2.4301,0;-.37,-3.4517,0;-.7722,-2.5306,0;;-.3065,.9518,0;1.0015,0,0;.5008,1.5426,0;1.5883,-.8097,0;-.5888,-.8082,0;1.3133,.9518,0;.6241,-3.5605,0;-1.2577,1.2604,0;-.1833,-1.7223,0;-2.2504,-4.5596,0;-2.8614,-3.1903,0;-.7598,-4.7215,0;-1.9764,-1.9737,0;2.0856,-.7581,0;1.789,1.1056,0;.9197,-3.1573,0;.8255,-4.0181,0;-1.6291,.9257,0;-1.3618,1.7495,0;.3139,-1.7752,0;
Duplicates	CHEMBL5198381_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198381_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198381_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198381_s0_p0_t0.sdf