CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01527_p0 (1731)

Formula C₁₀H₁₄ClN

MW 183.68

InChIKey HXCXASJHZQXCKK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

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 2.87

logP 3.3201

PSA 26.02

MR 53.5844

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.3326

PM7_Total_Energy_ev -1870.82061

PM7_Electronic_Energy_ev -11095.0484

PM7_Dipole_Debye 3.07555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.443

PM7_LUMO_Energy_ev -0.333

PM7_COSMO_Area_square_ang 211.4

PM7_COSMO_Volue_cubic_ang 235.13

PM7_Electron_Affinity_ev 0.333

PM7_Ionization_Energy_ev 9.443

PM7_Energy_Gap_ev 9.11

PM7_Global_Hardness_ev 4.555

PM7_Global_Softness_ev 0.21953896816684962

PM7_Chemical_Potential_ev -4.888

PM7_Electronigativity_ev 4.888

PM7_Back_Donation_Energy_ev -1.13875

PM7_Electrophilicity_ev 2.622672228320527

OPENEYE_Name 1-(2-chlorophenyl)-2-methyl-propan-2-amine

SMILES c1ccc(c(c1)CC(C)(C)N)Cl

Canonical_SMILES Clc1ccccc1CC(N)(C)C

InChI 1/C10H14ClN/c1-10(2,12)7-8-5-3-4-6-9(8)11/h3-6H,7,12H2,1-2H3

InChI_3D 1S/C10H14ClN/c1-10(2,12)7-8-5-3-4-6-9(8)11/h3-6H,7,12H2,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,9,5,6,10,12,11/E:(1,2)/rA:26nCCCCCCCCCCNClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;s7s8s9;s10;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.1051,3.3651,0;3.47,2.995,0;1.735,2.0001,0;2.6025,2.4976,0;3.0999,1.6301,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.5388,3.6138,0;1.6713,3.1164,0;1.8563,3.7988,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8487,1.1978,0;3.5999,1.6286,0;

Duplicates DB01527_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01527_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01527_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01527_p0.sdf

Formula	C₁₀H₁₄ClN
MW	183.68
InChIKey	HXCXASJHZQXCKK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
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	2.87
logP	3.3201
PSA	26.02
MR	53.5844
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.3326
PM7_Total_Energy_ev	-1870.82061
PM7_Electronic_Energy_ev	-11095.0484
PM7_Dipole_Debye	3.07555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.443
PM7_LUMO_Energy_ev	-0.333
PM7_COSMO_Area_square_ang	211.4
PM7_COSMO_Volue_cubic_ang	235.13
PM7_Electron_Affinity_ev	0.333
PM7_Ionization_Energy_ev	9.443
PM7_Energy_Gap_ev	9.11
PM7_Global_Hardness_ev	4.555
PM7_Global_Softness_ev	0.21953896816684962
PM7_Chemical_Potential_ev	-4.888
PM7_Electronigativity_ev	4.888
PM7_Back_Donation_Energy_ev	-1.13875
PM7_Electrophilicity_ev	2.622672228320527
OPENEYE_Name	1-(2-chlorophenyl)-2-methyl-propan-2-amine
SMILES	c1ccc(c(c1)CC(C)(C)N)Cl
Canonical_SMILES	Clc1ccccc1CC(N)(C)C
InChI	1/C10H14ClN/c1-10(2,12)7-8-5-3-4-6-9(8)11/h3-6H,7,12H2,1-2H3
InChI_3D	1S/C10H14ClN/c1-10(2,12)7-8-5-3-4-6-9(8)11/h3-6H,7,12H2,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,9,5,6,10,12,11/E:(1,2)/rA:26nCCCCCCCCCCNClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;s7s8s9;s10;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.1051,3.3651,0;3.47,2.995,0;1.735,2.0001,0;2.6025,2.4976,0;3.0999,1.6301,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.5388,3.6138,0;1.6713,3.1164,0;1.8563,3.7988,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8487,1.1978,0;3.5999,1.6286,0;
Duplicates	DB01527_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01527_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01527_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01527_p0.sdf