CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03842_p7 (4134)

Formula C₈H₁₂N

MW 122.19

InChIKey RFDXLWZZNPOBLL-ROAXUCPFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 0.6692

PSA 27.64

MR 40.9991

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.14559

PM7_Total_Energy_ev -1323.24164

PM7_Electronic_Energy_ev -7038.20162

PM7_Dipole_Debye 7.06784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.042

PM7_LUMO_Energy_ev -4.826

PM7_COSMO_Area_square_ang 170.43

PM7_COSMO_Volue_cubic_ang 172.79

PM7_Electron_Affinity_ev 4.826

PM7_Ionization_Energy_ev 13.042

PM7_Energy_Gap_ev 8.216

PM7_Global_Hardness_ev 4.108

PM7_Global_Softness_ev 0.24342745861733203

PM7_Chemical_Potential_ev -8.934

PM7_Electronigativity_ev 8.934

PM7_Back_Donation_Energy_ev -1.027

PM7_Electrophilicity_ev 9.71474634858812

OPENEYE_Name [(1~{S})-2-methyl-6-methylene-cyclohexa-2,4-dien-1-yl]ammonium

SMILES C1=CC(=C)C(C(=C1)C)[NH3+]

Canonical_SMILES [NH3+][C@H]1C(=CC=CC1=C)C

InChI 1/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5,8H,1,9H2,2H3/p+1/fC8H12N/h9H/q+1

InChI_3D 1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5,8H,1,9H2,2H3/p+1/t8-/m1/s1

AuxInfo 1/1/N:6,8,1,2,3,5,4,7,9/F:m/rA:21cCCCCCCCCN+HHHHHHHHHHHH/rB:d1;s1;d3;s2;d5;s4s5;s4;s7;s1;s2;s3;s6;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;.8675,-.4975,0;0,1.0052,0;.8675,1.5129,0;1.735,0,0;3.2493,-.8772,0;1.735,1.0052,0;.8675,2.5129,0;3.4578,.6979,0;-.4326,-.2506,0;.8675,-.9975,0;-.4337,1.2539,0;3.6826,-.6278,0;3.2485,-1.3772,0;1.9079,1.4744,0;1.3675,2.5129,0;.3675,2.5129,0;.8675,3.0129,0;3.5456,1.1902,0;3.37,.2057,0;3.95,.6101,0;

Duplicates DB03842_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03842_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03842_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03842_p7.sdf

Formula	C₈H₁₂N
MW	122.19
InChIKey	RFDXLWZZNPOBLL-ROAXUCPFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	0.6692
PSA	27.64
MR	40.9991
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.14559
PM7_Total_Energy_ev	-1323.24164
PM7_Electronic_Energy_ev	-7038.20162
PM7_Dipole_Debye	7.06784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.042
PM7_LUMO_Energy_ev	-4.826
PM7_COSMO_Area_square_ang	170.43
PM7_COSMO_Volue_cubic_ang	172.79
PM7_Electron_Affinity_ev	4.826
PM7_Ionization_Energy_ev	13.042
PM7_Energy_Gap_ev	8.216
PM7_Global_Hardness_ev	4.108
PM7_Global_Softness_ev	0.24342745861733203
PM7_Chemical_Potential_ev	-8.934
PM7_Electronigativity_ev	8.934
PM7_Back_Donation_Energy_ev	-1.027
PM7_Electrophilicity_ev	9.71474634858812
OPENEYE_Name	[(1~{S})-2-methyl-6-methylene-cyclohexa-2,4-dien-1-yl]ammonium
SMILES	C1=CC(=C)C(C(=C1)C)[NH3+]
Canonical_SMILES	[NH3+][C@H]1C(=CC=CC1=C)C
InChI	1/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5,8H,1,9H2,2H3/p+1/fC8H12N/h9H/q+1
InChI_3D	1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5,8H,1,9H2,2H3/p+1/t8-/m1/s1
AuxInfo	1/1/N:6,8,1,2,3,5,4,7,9/F:m/rA:21cCCCCCCCCN+HHHHHHHHHHHH/rB:d1;s1;d3;s2;d5;s4s5;s4;s7;s1;s2;s3;s6;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;.8675,-.4975,0;0,1.0052,0;.8675,1.5129,0;1.735,0,0;3.2493,-.8772,0;1.735,1.0052,0;.8675,2.5129,0;3.4578,.6979,0;-.4326,-.2506,0;.8675,-.9975,0;-.4337,1.2539,0;3.6826,-.6278,0;3.2485,-1.3772,0;1.9079,1.4744,0;1.3675,2.5129,0;.3675,2.5129,0;.8675,3.0129,0;3.5456,1.1902,0;3.37,.2057,0;3.95,.6101,0;
Duplicates	DB03842_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03842_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03842_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03842_p7.sdf