CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42356_s0_t0 (13117)

Formula C₉H₁₀N₆O

MW 218.22

InChIKey BHADEADRXQFNBA-NKZQDHILNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.05

logP 3.0717

PSA 128.57

MR 61.0002

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.12323

PM7_Total_Energy_ev -2649.21334

PM7_Electronic_Energy_ev -16053.94869

PM7_Dipole_Debye 4.6558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.33

PM7_LUMO_Energy_ev -0.454

PM7_COSMO_Area_square_ang 229.14

PM7_COSMO_Volue_cubic_ang 253.1

PM7_Electron_Affinity_ev 0.454

PM7_Ionization_Energy_ev 8.33

PM7_Energy_Gap_ev 7.876

PM7_Global_Hardness_ev 3.938

PM7_Global_Softness_ev 0.25393600812595224

PM7_Chemical_Potential_ev -4.392

PM7_Electronigativity_ev 4.392

PM7_Back_Donation_Energy_ev -0.9845

PM7_Electrophilicity_ev 2.4491701371254444

OPENEYE_Name 4-[(~{Z})-(3,5-diaminopyrazol-1-ium-2-id-4-yl)azo]phenol

SMILES c1cc(ccc1N=Nc2c([n-][nH+]c2N)N)O

Canonical_SMILES Oc1ccc(cc1)/N=Nc1c(N)[nH][nH]c1N

InChI 1/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4H,(H6-,10,11,12,13,14,15,16)/f/h14,16H,10-11H2

InChI_3D 1S/C9H11N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,14-16H,10-11H2/b13-12-

AuxInfo 1/2/N:1,2,3,4,5,7,6,8,9,14,15,11,12,10,13,16/E:(1,2)(3,4)(8,9)(10,11)(14,15)/F:1,2,3,4,5,7,6,9,8,15,14,11,12,13,10,16/E:(1,2)(3,4)/CRV:14-1,15+1/rA:26nCCCCCCCCCN-NNN+NNOHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;d6;s6;s8;s5;s6w11;d9s10;s8;s9;s7;s1;s2;s3;s4;s13;s14;s14;s15;s15;s16;/rC:-.364,-3.4435,0;-1.7663,-2.4218,0;-.9559,-4.2559,0;-2.3582,-3.2343,0;-.7722,-2.5306,0;;-1.956,-4.1555,0;-.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;-2.5448,-4.9637,0;.1333,-3.4957,0;-1.9684,-1.9645,0;-.7517,-4.7124,0;-2.8552,-3.1799,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;2.0856,-.7581,0;1.3844,-1.2663,0;-2.342,-5.4207,0;

Duplicates ChEBI42356_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42356_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42356_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42356_s0_t0.sdf

Formula	C₉H₁₀N₆O
MW	218.22
InChIKey	BHADEADRXQFNBA-NKZQDHILNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.05
logP	3.0717
PSA	128.57
MR	61.0002
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.12323
PM7_Total_Energy_ev	-2649.21334
PM7_Electronic_Energy_ev	-16053.94869
PM7_Dipole_Debye	4.6558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.33
PM7_LUMO_Energy_ev	-0.454
PM7_COSMO_Area_square_ang	229.14
PM7_COSMO_Volue_cubic_ang	253.1
PM7_Electron_Affinity_ev	0.454
PM7_Ionization_Energy_ev	8.33
PM7_Energy_Gap_ev	7.876
PM7_Global_Hardness_ev	3.938
PM7_Global_Softness_ev	0.25393600812595224
PM7_Chemical_Potential_ev	-4.392
PM7_Electronigativity_ev	4.392
PM7_Back_Donation_Energy_ev	-0.9845
PM7_Electrophilicity_ev	2.4491701371254444
OPENEYE_Name	4-[(~{Z})-(3,5-diaminopyrazol-1-ium-2-id-4-yl)azo]phenol
SMILES	c1cc(ccc1N=Nc2c([n-][nH+]c2N)N)O
Canonical_SMILES	Oc1ccc(cc1)/N=Nc1c(N)[nH][nH]c1N
InChI	1/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4H,(H6-,10,11,12,13,14,15,16)/f/h14,16H,10-11H2
InChI_3D	1S/C9H11N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,14-16H,10-11H2/b13-12-
AuxInfo	1/2/N:1,2,3,4,5,7,6,8,9,14,15,11,12,10,13,16/E:(1,2)(3,4)(8,9)(10,11)(14,15)/F:1,2,3,4,5,7,6,9,8,15,14,11,12,13,10,16/E:(1,2)(3,4)/CRV:14-1,15+1/rA:26nCCCCCCCCCN-NNN+NNOHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;d6;s6;s8;s5;s6w11;d9s10;s8;s9;s7;s1;s2;s3;s4;s13;s14;s14;s15;s15;s16;/rC:-.364,-3.4435,0;-1.7663,-2.4218,0;-.9559,-4.2559,0;-2.3582,-3.2343,0;-.7722,-2.5306,0;;-1.956,-4.1555,0;-.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;-2.5448,-4.9637,0;.1333,-3.4957,0;-1.9684,-1.9645,0;-.7517,-4.7124,0;-2.8552,-3.1799,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;2.0856,-.7581,0;1.3844,-1.2663,0;-2.342,-5.4207,0;
Duplicates	ChEBI42356_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42356_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42356_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42356_s0_t0.sdf