CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03842_p0 (4133)

Formula C₈H₁₁N

MW 121.18

InChIKey RFDXLWZZNPOBLL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 2.0863

PSA 26.02

MR 39.7414

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.05607

PM7_Total_Energy_ev -1316.30078

PM7_Electronic_Energy_ev -6794.87433

PM7_Dipole_Debye 0.86826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev -0.406

PM7_COSMO_Area_square_ang 167.61

PM7_COSMO_Volue_cubic_ang 169.67

PM7_Electron_Affinity_ev 0.406

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 8.38

PM7_Global_Hardness_ev 4.19

PM7_Global_Softness_ev 0.2386634844868735

PM7_Chemical_Potential_ev -4.596

PM7_Electronigativity_ev 4.596

PM7_Back_Donation_Energy_ev -1.0475

PM7_Electrophilicity_ev 2.520670167064439

OPENEYE_Name (1~{S})-2-methyl-6-methylene-cyclohexa-2,4-dien-1-amine

SMILES C1=CC(=C)C(C(=C1)C)N

Canonical_SMILES N[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

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

AuxInfo 1/0/N:6,8,1,2,3,5,4,7,9/rA:20cCCCCCCCCNHHHHHHHHHHH/rB:d1;s1;d3;s2;d5;s4s5;s4;s7;s1;s2;s3;s6;s6;s7;s8;s8;s8;s9;s9;/rC:;.8675,-.4975,0;0,1.0052,0;.8675,1.5129,0;1.735,0,0;2.6003,-.5013,0;1.735,1.0052,0;.8675,3.2629,0;2.0807,1.9435,0;-.4326,-.2506,0;.8675,-.9975,0;-.4337,1.2539,0;3.0337,-.2519,0;2.5996,-1.0013,0;2.2272,.9174,0;1.3675,3.2629,0;.3675,3.2629,0;.8675,3.7629,0;1.7608,2.3278,0;2.5735,2.0284,0;

Duplicates DB03842_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03842_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03842_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03842_p0.sdf

Formula	C₈H₁₁N
MW	121.18
InChIKey	RFDXLWZZNPOBLL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	2.0863
PSA	26.02
MR	39.7414
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.05607
PM7_Total_Energy_ev	-1316.30078
PM7_Electronic_Energy_ev	-6794.87433
PM7_Dipole_Debye	0.86826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	-0.406
PM7_COSMO_Area_square_ang	167.61
PM7_COSMO_Volue_cubic_ang	169.67
PM7_Electron_Affinity_ev	0.406
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	8.38
PM7_Global_Hardness_ev	4.19
PM7_Global_Softness_ev	0.2386634844868735
PM7_Chemical_Potential_ev	-4.596
PM7_Electronigativity_ev	4.596
PM7_Back_Donation_Energy_ev	-1.0475
PM7_Electrophilicity_ev	2.520670167064439
OPENEYE_Name	(1~{S})-2-methyl-6-methylene-cyclohexa-2,4-dien-1-amine
SMILES	C1=CC(=C)C(C(=C1)C)N
Canonical_SMILES	N[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
InChI_3D	1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5,8H,1,9H2,2H3/t8-/m1/s1
AuxInfo	1/0/N:6,8,1,2,3,5,4,7,9/rA:20cCCCCCCCCNHHHHHHHHHHH/rB:d1;s1;d3;s2;d5;s4s5;s4;s7;s1;s2;s3;s6;s6;s7;s8;s8;s8;s9;s9;/rC:;.8675,-.4975,0;0,1.0052,0;.8675,1.5129,0;1.735,0,0;2.6003,-.5013,0;1.735,1.0052,0;.8675,3.2629,0;2.0807,1.9435,0;-.4326,-.2506,0;.8675,-.9975,0;-.4337,1.2539,0;3.0337,-.2519,0;2.5996,-1.0013,0;2.2272,.9174,0;1.3675,3.2629,0;.3675,3.2629,0;.8675,3.7629,0;1.7608,2.3278,0;2.5735,2.0284,0;
Duplicates	DB03842_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03842_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03842_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03842_p0.sdf