CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03729 (4016)

Formula C₇H₇N₃O

MW 149.15

InChIKey FNSYWIPPPFVBAV-HBHMGDMRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 1.4319

PSA 74.93

MR 42.5211

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.96838

PM7_Total_Energy_ev -1807.29742

PM7_Electronic_Energy_ev -8900.69566

PM7_Dipole_Debye 3.24819

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.3

PM7_LUMO_Energy_ev -0.144

PM7_COSMO_Area_square_ang 171.54

PM7_COSMO_Volue_cubic_ang 166.08

PM7_Electron_Affinity_ev 0.144

PM7_Ionization_Energy_ev 8.3

PM7_Energy_Gap_ev 8.156

PM7_Global_Hardness_ev 4.078

PM7_Global_Softness_ev 0.24521824423737126

PM7_Chemical_Potential_ev -4.222

PM7_Electronigativity_ev 4.222

PM7_Back_Donation_Energy_ev -1.0195

PM7_Electrophilicity_ev 2.185542422756253

OPENEYE_Name 2-amino-3~{H}-benzimidazol-5-ol

SMILES c1cc(cc2c1nc([nH]2)N)O

Canonical_SMILES Oc1ccc2c(c1)[nH]c(n2)N

InChI 1/C7H7N3O/c8-7-9-5-2-1-4(11)3-6(5)10-7/h1-3,11H,(H3,8,9,10)/f/h10H,8H2

InChI_3D 1S/C7H7N3O/c8-7-9-5-2-1-4(11)3-6(5)10-7/h1-3,11H,(H3,8,9,10)

AuxInfo 1/1/N:2,1,3,6,4,5,7,10,8,9,11/F:m/rA:18nCCCCCCCNNNOHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4d7;s5s7;s7;s6;s1;s2;s3;s9;s10;s10;s11;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5022,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;-.8675,1.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,1.7923,0;4.5358,.0693,0;4.5358,.9353,0;-1.2998,1.252,0;

Duplicates DB03729

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03729.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03729.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03729.sdf

Formula	C₇H₇N₃O
MW	149.15
InChIKey	FNSYWIPPPFVBAV-HBHMGDMRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	1.4319
PSA	74.93
MR	42.5211
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.96838
PM7_Total_Energy_ev	-1807.29742
PM7_Electronic_Energy_ev	-8900.69566
PM7_Dipole_Debye	3.24819
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.3
PM7_LUMO_Energy_ev	-0.144
PM7_COSMO_Area_square_ang	171.54
PM7_COSMO_Volue_cubic_ang	166.08
PM7_Electron_Affinity_ev	0.144
PM7_Ionization_Energy_ev	8.3
PM7_Energy_Gap_ev	8.156
PM7_Global_Hardness_ev	4.078
PM7_Global_Softness_ev	0.24521824423737126
PM7_Chemical_Potential_ev	-4.222
PM7_Electronigativity_ev	4.222
PM7_Back_Donation_Energy_ev	-1.0195
PM7_Electrophilicity_ev	2.185542422756253
OPENEYE_Name	2-amino-3~{H}-benzimidazol-5-ol
SMILES	c1cc(cc2c1nc([nH]2)N)O
Canonical_SMILES	Oc1ccc2c(c1)[nH]c(n2)N
InChI	1/C7H7N3O/c8-7-9-5-2-1-4(11)3-6(5)10-7/h1-3,11H,(H3,8,9,10)/f/h10H,8H2
InChI_3D	1S/C7H7N3O/c8-7-9-5-2-1-4(11)3-6(5)10-7/h1-3,11H,(H3,8,9,10)
AuxInfo	1/1/N:2,1,3,6,4,5,7,10,8,9,11/F:m/rA:18nCCCCCCCNNNOHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4d7;s5s7;s7;s6;s1;s2;s3;s9;s10;s10;s11;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5022,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;-.8675,1.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,1.7923,0;4.5358,.0693,0;4.5358,.9353,0;-1.2998,1.252,0;
Duplicates	DB03729
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03729.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03729.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03729.sdf