CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01939 (2175)

Formula C₈H₉N₄

MW 161.19

InChIKey UHGFPMUGEQINGV-NOALENBLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.2

logP 1.8612

PSA 80.72

MR 48.3205

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 211.52825

PM7_Total_Energy_ev -1841.77452

PM7_Electronic_Energy_ev -9962.51117

PM7_Dipole_Debye 11.5449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.851

PM7_LUMO_Energy_ev -4.885

PM7_COSMO_Area_square_ang 189.36

PM7_COSMO_Volue_cubic_ang 189.56

PM7_Electron_Affinity_ev 4.885

PM7_Ionization_Energy_ev 12.851

PM7_Energy_Gap_ev 7.966

PM7_Global_Hardness_ev 3.983

PM7_Global_Softness_ev 0.25106703489831783

PM7_Chemical_Potential_ev -8.868

PM7_Electronigativity_ev 8.868

PM7_Back_Donation_Energy_ev -0.99575

PM7_Electrophilicity_ev 9.872134571930706

OPENEYE_Name [amino(3~{H}-benzimidazol-5-yl)methylene]ammonium

SMILES c1cc2c(cc1C(=[NH2+])N)[nH]cn2

Canonical_SMILES NC(=[NH2])c1ccc2c(c1)[nH]cn2

InChI 1/C8H8N4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-4H,(H3,9,10)(H,11,12)/p+1/fC8H9N4/h12H,9-10H2/q+1

InChI_3D 1S/C8H9N4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-4H,9-10H2,(H,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,12,9,10/E:(9,10)/F:m/E:m/rA:21nCCCCCCCCNNNN+HHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;s5;d4s6;s4s7;s8;d8;s1;s2;s3;s4;s10;s11;s11;s12;s12;/rC:;.868,-.4979,0;.868,1.5137,0;3.2858,.5022,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;-.8675,1.5033,0;2.6938,-.3126,0;2.6938,1.3168,0;-1.732,1.0008,0;-.8704,2.5033,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;2.8483,1.7923,0;-1.7306,.5008,0;-2.1658,1.2495,0;-1.3041,2.752,0;-.4381,2.7545,0;

Duplicates DB01939

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01939.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01939.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01939.sdf

Formula	C₈H₉N₄
MW	161.19
InChIKey	UHGFPMUGEQINGV-NOALENBLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.2
logP	1.8612
PSA	80.72
MR	48.3205
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	211.52825
PM7_Total_Energy_ev	-1841.77452
PM7_Electronic_Energy_ev	-9962.51117
PM7_Dipole_Debye	11.5449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.851
PM7_LUMO_Energy_ev	-4.885
PM7_COSMO_Area_square_ang	189.36
PM7_COSMO_Volue_cubic_ang	189.56
PM7_Electron_Affinity_ev	4.885
PM7_Ionization_Energy_ev	12.851
PM7_Energy_Gap_ev	7.966
PM7_Global_Hardness_ev	3.983
PM7_Global_Softness_ev	0.25106703489831783
PM7_Chemical_Potential_ev	-8.868
PM7_Electronigativity_ev	8.868
PM7_Back_Donation_Energy_ev	-0.99575
PM7_Electrophilicity_ev	9.872134571930706
OPENEYE_Name	[amino(3~{H}-benzimidazol-5-yl)methylene]ammonium
SMILES	c1cc2c(cc1C(=[NH2+])N)[nH]cn2
Canonical_SMILES	NC(=[NH2])c1ccc2c(c1)[nH]cn2
InChI	1/C8H8N4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-4H,(H3,9,10)(H,11,12)/p+1/fC8H9N4/h12H,9-10H2/q+1
InChI_3D	1S/C8H9N4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-4H,9-10H2,(H,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,12,9,10/E:(9,10)/F:m/E:m/rA:21nCCCCCCCCNNNN+HHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;s5;d4s6;s4s7;s8;d8;s1;s2;s3;s4;s10;s11;s11;s12;s12;/rC:;.868,-.4979,0;.868,1.5137,0;3.2858,.5022,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;-.8675,1.5033,0;2.6938,-.3126,0;2.6938,1.3168,0;-1.732,1.0008,0;-.8704,2.5033,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;2.8483,1.7923,0;-1.7306,.5008,0;-2.1658,1.2495,0;-1.3041,2.752,0;-.4381,2.7545,0;
Duplicates	DB01939
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01939.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01939.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01939.sdf