CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06900_s0_p7 (6224)

Formula C₈H₁₂N₃O

MW 166.2

InChIKey JAFHTIHHRCEJDS-WUVHJHTNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.74

logP 1.5715

PSA 84.3

MR 49.1363

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.75678

PM7_Total_Energy_ev -1991.89056

PM7_Electronic_Energy_ev -10709.68356

PM7_Dipole_Debye 10.45664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.65

PM7_LUMO_Energy_ev -4.542

PM7_COSMO_Area_square_ang 203.37

PM7_COSMO_Volue_cubic_ang 203.13

PM7_Electron_Affinity_ev 4.542

PM7_Ionization_Energy_ev 12.65

PM7_Energy_Gap_ev 8.108

PM7_Global_Hardness_ev 4.054

PM7_Global_Softness_ev 0.246669955599408

PM7_Chemical_Potential_ev -8.596

PM7_Electronigativity_ev 8.596

PM7_Back_Donation_Energy_ev -1.0135

PM7_Electrophilicity_ev 9.113371484953133

OPENEYE_Name [amino-[4-(hydroxymethyl)anilino]methylene]ammonium

SMILES c1cc(ccc1CO)NC(=[NH2+])N

Canonical_SMILES OCc1ccc(cc1)NC(=[NH2])N

InChI 1/C8H11N3O/c9-8(10)11-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2,(H4,9,10,11)/p+1/fC8H12N3O/h11H,9-10H2/q+1

InChI_3D 1S/C8H12N3O/c9-8(10)11-7-3-1-6(5-12)2-4-7/h1-4,11-12H,5,9-10H2

AuxInfo 1/1/N:1,2,3,4,8,5,6,7,9,10,11,12/E:(1,2)(3,4)(9,10)/F:m/E:m/rA:24nCCCCCCCCN+NNOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;d7;s7;s6s7;s8;s1;s2;s3;s4;s8;s8;s9;s10;s10;s11;s12;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,3.5104,0;0,-1,0;1.7321,3.0104,0;.866,4.5104,0;0,3.0104,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;1.7321,2.5104,0;1.299,4.7604,0;.433,4.7604,0;-.433,3.2604,0;.433,-2.25,0;2.1651,3.2604,0;

Duplicates DB06900_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06900_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06900_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06900_s0_p7.sdf

Formula	C₈H₁₂N₃O
MW	166.2
InChIKey	JAFHTIHHRCEJDS-WUVHJHTNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.74
logP	1.5715
PSA	84.3
MR	49.1363
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.75678
PM7_Total_Energy_ev	-1991.89056
PM7_Electronic_Energy_ev	-10709.68356
PM7_Dipole_Debye	10.45664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.65
PM7_LUMO_Energy_ev	-4.542
PM7_COSMO_Area_square_ang	203.37
PM7_COSMO_Volue_cubic_ang	203.13
PM7_Electron_Affinity_ev	4.542
PM7_Ionization_Energy_ev	12.65
PM7_Energy_Gap_ev	8.108
PM7_Global_Hardness_ev	4.054
PM7_Global_Softness_ev	0.246669955599408
PM7_Chemical_Potential_ev	-8.596
PM7_Electronigativity_ev	8.596
PM7_Back_Donation_Energy_ev	-1.0135
PM7_Electrophilicity_ev	9.113371484953133
OPENEYE_Name	[amino-[4-(hydroxymethyl)anilino]methylene]ammonium
SMILES	c1cc(ccc1CO)NC(=[NH2+])N
Canonical_SMILES	OCc1ccc(cc1)NC(=[NH2])N
InChI	1/C8H11N3O/c9-8(10)11-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2,(H4,9,10,11)/p+1/fC8H12N3O/h11H,9-10H2/q+1
InChI_3D	1S/C8H12N3O/c9-8(10)11-7-3-1-6(5-12)2-4-7/h1-4,11-12H,5,9-10H2
AuxInfo	1/1/N:1,2,3,4,8,5,6,7,9,10,11,12/E:(1,2)(3,4)(9,10)/F:m/E:m/rA:24nCCCCCCCCN+NNOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;d7;s7;s6s7;s8;s1;s2;s3;s4;s8;s8;s9;s10;s10;s11;s12;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,3.5104,0;0,-1,0;1.7321,3.0104,0;.866,4.5104,0;0,3.0104,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;1.7321,2.5104,0;1.299,4.7604,0;.433,4.7604,0;-.433,3.2604,0;.433,-2.25,0;2.1651,3.2604,0;
Duplicates	DB06900_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06900_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06900_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06900_s0_p7.sdf