CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27822 (7853)

Formula C₇H₇N₃

MW 133.15

InChIKey JWYUFVNJZUSCSM-ZLUQDFOANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 1.7263

PSA 54.7

MR 40.4981

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.71753

PM7_Total_Energy_ev -1511.90016

PM7_Electronic_Energy_ev -7434.95622

PM7_Dipole_Debye 4.60482

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.49

PM7_LUMO_Energy_ev -0.028

PM7_COSMO_Area_square_ang 162.04

PM7_COSMO_Volue_cubic_ang 155.2

PM7_Electron_Affinity_ev 0.028

PM7_Ionization_Energy_ev 8.49

PM7_Energy_Gap_ev 8.462

PM7_Global_Hardness_ev 4.231

PM7_Global_Softness_ev 0.2363507445048452

PM7_Chemical_Potential_ev -4.259

PM7_Electronigativity_ev 4.259

PM7_Back_Donation_Energy_ev -1.05775

PM7_Electrophilicity_ev 2.143592649491846

OPENEYE_Name 1~{H}-benzimidazol-2-amine

SMILES c1ccc2c(c1)nc([nH]2)N

Canonical_SMILES Nc1nc2c([nH]1)cccc2

InChI 1/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)/f/h9H,8H2

InChI_3D 1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,8,9/E:(1,2)(3,4)(5,6)(9,10)/F:2,1,4,3,6,5,7,10,9,8/rA:17nCCCCCCCNNNHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s6s7;s7;s1;s2;s3;s4;s9;s10;s10;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.8483,1.7923,0;4.5358,.9353,0;4.5358,.0693,0;

Duplicates ChEBI27822

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27822.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27822.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27822.sdf

Formula	C₇H₇N₃
MW	133.15
InChIKey	JWYUFVNJZUSCSM-ZLUQDFOANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	1.7263
PSA	54.7
MR	40.4981
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.71753
PM7_Total_Energy_ev	-1511.90016
PM7_Electronic_Energy_ev	-7434.95622
PM7_Dipole_Debye	4.60482
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.49
PM7_LUMO_Energy_ev	-0.028
PM7_COSMO_Area_square_ang	162.04
PM7_COSMO_Volue_cubic_ang	155.2
PM7_Electron_Affinity_ev	0.028
PM7_Ionization_Energy_ev	8.49
PM7_Energy_Gap_ev	8.462
PM7_Global_Hardness_ev	4.231
PM7_Global_Softness_ev	0.2363507445048452
PM7_Chemical_Potential_ev	-4.259
PM7_Electronigativity_ev	4.259
PM7_Back_Donation_Energy_ev	-1.05775
PM7_Electrophilicity_ev	2.143592649491846
OPENEYE_Name	1~{H}-benzimidazol-2-amine
SMILES	c1ccc2c(c1)nc([nH]2)N
Canonical_SMILES	Nc1nc2c([nH]1)cccc2
InChI	1/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)/f/h9H,8H2
InChI_3D	1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,8,9/E:(1,2)(3,4)(5,6)(9,10)/F:2,1,4,3,6,5,7,10,9,8/rA:17nCCCCCCCNNNHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s6s7;s7;s1;s2;s3;s4;s9;s10;s10;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.8483,1.7923,0;4.5358,.9353,0;4.5358,.0693,0;
Duplicates	ChEBI27822
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27822.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27822.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27822.sdf