CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07731 (7203)

Formula C₉H₁₀N₆O

MW 218.22

InChIKey AYZRKFOEZQBUEA-UMSXDVQKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.23

logP 2.8575

PSA 125.67

MR 60.0375

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.90804

PM7_Total_Energy_ev -2650.32729

PM7_Electronic_Energy_ev -15413.43385

PM7_Dipole_Debye 2.56431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.337

PM7_LUMO_Energy_ev -0.156

PM7_COSMO_Area_square_ang 241.35

PM7_COSMO_Volue_cubic_ang 241.49

PM7_Electron_Affinity_ev 0.156

PM7_Ionization_Energy_ev 8.337

PM7_Energy_Gap_ev 8.181

PM7_Global_Hardness_ev 4.0905

PM7_Global_Softness_ev 0.2444688913335778

PM7_Chemical_Potential_ev -4.2465

PM7_Electronigativity_ev 4.2465

PM7_Back_Donation_Energy_ev -1.022625

PM7_Electrophilicity_ev 2.204224697469747

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

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

Canonical_SMILES Oc1ccc(cc1)/N=N/c1c(N)n[nH]c1N

InChI 1/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,16H,(H5,10,11,14,15)/f/h14H,10-11H2

InChI_3D 1S/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,16H,(H5,10,11,14,15)/b13-12+

AuxInfo 1/1/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)/rA:26nCCCCCCCCCNNNNNNOHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;s6;d6;d8;s5;s6w11;s9s10;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 DB07731

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07731.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07731.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07731.sdf

Formula	C₉H₁₀N₆O
MW	218.22
InChIKey	AYZRKFOEZQBUEA-UMSXDVQKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.23
logP	2.8575
PSA	125.67
MR	60.0375
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.90804
PM7_Total_Energy_ev	-2650.32729
PM7_Electronic_Energy_ev	-15413.43385
PM7_Dipole_Debye	2.56431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.337
PM7_LUMO_Energy_ev	-0.156
PM7_COSMO_Area_square_ang	241.35
PM7_COSMO_Volue_cubic_ang	241.49
PM7_Electron_Affinity_ev	0.156
PM7_Ionization_Energy_ev	8.337
PM7_Energy_Gap_ev	8.181
PM7_Global_Hardness_ev	4.0905
PM7_Global_Softness_ev	0.2444688913335778
PM7_Chemical_Potential_ev	-4.2465
PM7_Electronigativity_ev	4.2465
PM7_Back_Donation_Energy_ev	-1.022625
PM7_Electrophilicity_ev	2.204224697469747
OPENEYE_Name	4-[(~{E})-(3,5-diamino-1~{H}-pyrazol-4-yl)azo]phenol
SMILES	c1cc(ccc1N=Nc2c(n[nH]c2N)N)O
Canonical_SMILES	Oc1ccc(cc1)/N=N/c1c(N)n[nH]c1N
InChI	1/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,16H,(H5,10,11,14,15)/f/h14H,10-11H2
InChI_3D	1S/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,16H,(H5,10,11,14,15)/b13-12+
AuxInfo	1/1/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)/rA:26nCCCCCCCCCNNNNNNOHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;s6;d6;d8;s5;s6w11;s9s10;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	DB07731
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07731.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07731.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07731.sdf