CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190357_s0_p0_t1 (2532565)

Formula C₉H₁₀N₆O₂

MW 234.22

InChIKey KKDMDFMPHISYCN-UMSXDVQKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.11

logP 2.5631

PSA 145.9

MR 62.0605

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.98693

PM7_Total_Energy_ev -2945.50963

PM7_Electronic_Energy_ev -17796.55228

PM7_Dipole_Debye 2.97662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.115

PM7_LUMO_Energy_ev -0.035

PM7_COSMO_Area_square_ang 246.9

PM7_COSMO_Volue_cubic_ang 252.96

PM7_Electron_Affinity_ev 0.035

PM7_Ionization_Energy_ev 8.115

PM7_Energy_Gap_ev 8.08

PM7_Global_Hardness_ev 4.04

PM7_Global_Softness_ev 0.24752475247524752

PM7_Chemical_Potential_ev -4.075

PM7_Electronigativity_ev 4.075

PM7_Back_Donation_Energy_ev -1.01

PM7_Electrophilicity_ev 2.055151608910891

OPENEYE_Name 2-[(~{E})-(3,5-diamino-1~{H}-pyrazol-4-yl)azo]benzene-1,3-diol

SMILES c1cc(c(c(c1)O)N=Nc2c(n[nH]c2N)N)O

Canonical_SMILES Oc1cccc(c1/N=N/c1c(N)n[nH]c1N)O

InChI 1/C9H10N6O2/c10-8-7(9(11)15-14-8)13-12-6-4(16)2-1-3-5(6)17/h1-3,16-17H,(H5,10,11,14,15)/f/h14H,10-11H2

InChI_3D 1S/C9H10N6O2/c10-8-7(9(11)15-14-8)13-12-6-4(16)2-1-3-5(6)17/h1-3,16-17H,(H5,10,11,14,15)/b13-12+

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,14,15,11,12,10,13,16,17/E:(2,3)(4,5)(8,9)(10,11)(14,15)(16,17)/F:1,2,3,6,7,4,5,9,8,15,14,11,12,13,10,16,17/E:(2,3)(4,5)(16,17)/rA:27nCCCCCCCCCNNNNNNOOHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;s5;d5;d8;s4;s5w11;s9s10;s8;s9;s6;s7;s1;s2;s3;s13;s14;s14;s15;s15;s16;s17;/rC:-1.9456,-4.1565,0;-.9506,-4.2565,0;-2.356,-3.2389,0;-.7722,-2.5306,0;;-.3618,-3.4482,0;-1.7713,-2.4212,0;-.3065,.9518,0;1.0015,0,0;.5008,1.5426,0;-.1833,-1.7223,0;-.5888,-.8082,0;1.3133,.9518,0;-1.2577,1.2604,0;1.5883,-.8097,0;.6327,-3.5525,0;-2.1796,-1.5084,0;-2.2383,-4.5619,0;-.7465,-4.7129,0;-2.8535,-3.1889,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;2.0856,-.7581,0;1.3844,-1.2663,0;.9266,-3.148,0;-2.6769,-1.4569,0;

Duplicates CHEMBL5190357_s0_p0_t1;CHEMBL5190357_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190357_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190357_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190357_s0_p0_t1.sdf

Formula	C₉H₁₀N₆O₂
MW	234.22
InChIKey	KKDMDFMPHISYCN-UMSXDVQKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.11
logP	2.5631
PSA	145.9
MR	62.0605
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.98693
PM7_Total_Energy_ev	-2945.50963
PM7_Electronic_Energy_ev	-17796.55228
PM7_Dipole_Debye	2.97662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.115
PM7_LUMO_Energy_ev	-0.035
PM7_COSMO_Area_square_ang	246.9
PM7_COSMO_Volue_cubic_ang	252.96
PM7_Electron_Affinity_ev	0.035
PM7_Ionization_Energy_ev	8.115
PM7_Energy_Gap_ev	8.08
PM7_Global_Hardness_ev	4.04
PM7_Global_Softness_ev	0.24752475247524752
PM7_Chemical_Potential_ev	-4.075
PM7_Electronigativity_ev	4.075
PM7_Back_Donation_Energy_ev	-1.01
PM7_Electrophilicity_ev	2.055151608910891
OPENEYE_Name	2-[(~{E})-(3,5-diamino-1~{H}-pyrazol-4-yl)azo]benzene-1,3-diol
SMILES	c1cc(c(c(c1)O)N=Nc2c(n[nH]c2N)N)O
Canonical_SMILES	Oc1cccc(c1/N=N/c1c(N)n[nH]c1N)O
InChI	1/C9H10N6O2/c10-8-7(9(11)15-14-8)13-12-6-4(16)2-1-3-5(6)17/h1-3,16-17H,(H5,10,11,14,15)/f/h14H,10-11H2
InChI_3D	1S/C9H10N6O2/c10-8-7(9(11)15-14-8)13-12-6-4(16)2-1-3-5(6)17/h1-3,16-17H,(H5,10,11,14,15)/b13-12+
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,14,15,11,12,10,13,16,17/E:(2,3)(4,5)(8,9)(10,11)(14,15)(16,17)/F:1,2,3,6,7,4,5,9,8,15,14,11,12,13,10,16,17/E:(2,3)(4,5)(16,17)/rA:27nCCCCCCCCCNNNNNNOOHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;s5;d5;d8;s4;s5w11;s9s10;s8;s9;s6;s7;s1;s2;s3;s13;s14;s14;s15;s15;s16;s17;/rC:-1.9456,-4.1565,0;-.9506,-4.2565,0;-2.356,-3.2389,0;-.7722,-2.5306,0;;-.3618,-3.4482,0;-1.7713,-2.4212,0;-.3065,.9518,0;1.0015,0,0;.5008,1.5426,0;-.1833,-1.7223,0;-.5888,-.8082,0;1.3133,.9518,0;-1.2577,1.2604,0;1.5883,-.8097,0;.6327,-3.5525,0;-2.1796,-1.5084,0;-2.2383,-4.5619,0;-.7465,-4.7129,0;-2.8535,-3.1889,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;2.0856,-.7581,0;1.3844,-1.2663,0;.9266,-3.148,0;-2.6769,-1.4569,0;
Duplicates	CHEMBL5190357_s0_p0_t1;CHEMBL5190357_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190357_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190357_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190357_s0_p0_t1.sdf