CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198381_s0_p7_t0 (2541305)

Formula C₉H₁₂N₇

MW 218.24

InChIKey BYQPVGDYPMMQJP-PGJSUMRCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 1.17

logP 1.3222

PSA 136.16

MR 72.3256

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 288.51391

PM7_Total_Energy_ev -2561.04196

PM7_Electronic_Energy_ev -15874.36337

PM7_Dipole_Debye 10.82252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.273

PM7_LUMO_Energy_ev -4.927

PM7_COSMO_Area_square_ang 243

PM7_COSMO_Volue_cubic_ang 252.49

PM7_Electron_Affinity_ev 4.927

PM7_Ionization_Energy_ev 11.273

PM7_Energy_Gap_ev 6.346

PM7_Global_Hardness_ev 3.173

PM7_Global_Softness_ev 0.3151591553734636

PM7_Chemical_Potential_ev -8.1

PM7_Electronigativity_ev 8.1

PM7_Back_Donation_Energy_ev -0.79325

PM7_Electrophilicity_ev 10.338796092026474

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

SMILES c1ccc(c(c1)N)NN=C2C(=[NH+]NC2=N)N

Canonical_SMILES N=C1N[NH]=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)/p+1/fC9H12N7/h11,15-16H,12H2/q+1

InChI_3D 1S/C9H12N7/c10-5-3-1-2-4-6(5)13-14-7-8(11)15-16-9(7)12/h1-4,13,15H,10H2,(H4,11,12,14,16)

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:28nCCCCCCCCCN+NNNNNNHHHHHHHHHHHH/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;s10;/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;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-.5888,-.8082,0;.5008,1.5426,0;.6241,-3.5605,0;1.5883,-.8097,0;-.1833,-1.7223,0;-2.2504,-4.5596,0;-2.8614,-3.1903,0;-.7598,-4.7215,0;-1.9764,-1.9737,0;-1.6291,.9257,0;.5,2.0426,0;.9197,-3.1573,0;.8255,-4.0181,0;2.0856,-.7581,0;1.3844,-1.2663,0;.3139,-1.7752,0;1.789,1.1056,0;

Duplicates CHEMBL5198381_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198381_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198381_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198381_s0_p7_t0.sdf

Formula	C₉H₁₂N₇
MW	218.24
InChIKey	BYQPVGDYPMMQJP-PGJSUMRCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	1.17
logP	1.3222
PSA	136.16
MR	72.3256
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	288.51391
PM7_Total_Energy_ev	-2561.04196
PM7_Electronic_Energy_ev	-15874.36337
PM7_Dipole_Debye	10.82252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.273
PM7_LUMO_Energy_ev	-4.927
PM7_COSMO_Area_square_ang	243
PM7_COSMO_Volue_cubic_ang	252.49
PM7_Electron_Affinity_ev	4.927
PM7_Ionization_Energy_ev	11.273
PM7_Energy_Gap_ev	6.346
PM7_Global_Hardness_ev	3.173
PM7_Global_Softness_ev	0.3151591553734636
PM7_Chemical_Potential_ev	-8.1
PM7_Electronigativity_ev	8.1
PM7_Back_Donation_Energy_ev	-0.79325
PM7_Electrophilicity_ev	10.338796092026474
OPENEYE_Name	~{N}2-[(~{E})-(3-amino-5-imino-1~{H}-pyrazol-2-ium-4-ylidene)amino]benzene-1,2-diamine
SMILES	c1ccc(c(c1)N)NN=C2C(=[NH+]NC2=N)N
Canonical_SMILES	N=C1N[NH]=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)/p+1/fC9H12N7/h11,15-16H,12H2/q+1
InChI_3D	1S/C9H12N7/c10-5-3-1-2-4-6(5)13-14-7-8(11)15-16-9(7)12/h1-4,13,15H,10H2,(H4,11,12,14,16)
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:28nCCCCCCCCCN+NNNNNNHHHHHHHHHHHH/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;s10;/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;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-.5888,-.8082,0;.5008,1.5426,0;.6241,-3.5605,0;1.5883,-.8097,0;-.1833,-1.7223,0;-2.2504,-4.5596,0;-2.8614,-3.1903,0;-.7598,-4.7215,0;-1.9764,-1.9737,0;-1.6291,.9257,0;.5,2.0426,0;.9197,-3.1573,0;.8255,-4.0181,0;2.0856,-.7581,0;1.3844,-1.2663,0;.3139,-1.7752,0;1.789,1.1056,0;
Duplicates	CHEMBL5198381_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198381_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198381_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198381_s0_p7_t0.sdf