CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02114 (2371)

Formula C₉H₁₃N

MW 135.21

InChIKey LRTFPLFDLJYEKT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 2.9734

PSA 26.02

MR 45.4264

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.83183

PM7_Total_Energy_ev -1467.48126

PM7_Electronic_Energy_ev -7964.84264

PM7_Dipole_Debye 1.3134

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.149

PM7_LUMO_Energy_ev 0.428

PM7_COSMO_Area_square_ang 187.22

PM7_COSMO_Volue_cubic_ang 189.77

PM7_Electron_Affinity_ev -0.428

PM7_Ionization_Energy_ev 8.149

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -3.8605

PM7_Electronigativity_ev 3.8605

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 1.7376075842369127

OPENEYE_Name 4-isopropylaniline

SMILES c1cc(ccc1C(C)C)N

Canonical_SMILES CC(c1ccc(cc1)N)C

InChI 1/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3

InChI_3D 1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,9,5,6,10/E:(1,2)(3,4)(5,6)/rA:23nCCCCCCCCCNHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s7s8;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1,0;-1,-1,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;0,-1.5,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates DB02114

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02114.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02114.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02114.sdf

Formula	C₉H₁₃N
MW	135.21
InChIKey	LRTFPLFDLJYEKT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	2.9734
PSA	26.02
MR	45.4264
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.83183
PM7_Total_Energy_ev	-1467.48126
PM7_Electronic_Energy_ev	-7964.84264
PM7_Dipole_Debye	1.3134
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.149
PM7_LUMO_Energy_ev	0.428
PM7_COSMO_Area_square_ang	187.22
PM7_COSMO_Volue_cubic_ang	189.77
PM7_Electron_Affinity_ev	-0.428
PM7_Ionization_Energy_ev	8.149
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-3.8605
PM7_Electronigativity_ev	3.8605
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	1.7376075842369127
OPENEYE_Name	4-isopropylaniline
SMILES	c1cc(ccc1C(C)C)N
Canonical_SMILES	CC(c1ccc(cc1)N)C
InChI	1/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
InChI_3D	1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,9,5,6,10/E:(1,2)(3,4)(5,6)/rA:23nCCCCCCCCCNHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s7s8;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1,0;-1,-1,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;0,-1.5,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	DB02114
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02114.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02114.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02114.sdf