CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3646_p0 (1419)

Formula C₁₀H₁₄ClN

MW 183.68

InChIKey ZCKAMNXUHHNZLN-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 -4.79413

PM7_Total_Energy_ev -1870.72659

PM7_Electronic_Energy_ev -10839.38097

PM7_Dipole_Debye 2.72712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.517

PM7_LUMO_Energy_ev -0.194

PM7_COSMO_Area_square_ang 218.19

PM7_COSMO_Volue_cubic_ang 237.38

PM7_Electron_Affinity_ev 0.194

PM7_Ionization_Energy_ev 9.517

PM7_Energy_Gap_ev 9.323

PM7_Global_Hardness_ev 4.6615

PM7_Global_Softness_ev 0.21452322213879652

PM7_Chemical_Potential_ev -4.8555

PM7_Electronigativity_ev 4.8555

PM7_Back_Donation_Energy_ev -1.165375

PM7_Electrophilicity_ev 2.528786897994208

OPENEYE_Name 1-(4-chlorophenyl)-2-methyl-propan-2-amine

SMILES c1cc(ccc1CC(C)(C)N)Cl

Canonical_SMILES CC(Cc1ccc(cc1)Cl)(N)C

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

InChI_3D 1S/C10H14ClN/c1-10(2,12)7-8-3-5-9(11)6-4-8/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)(3,4)(5,6)/rA:26nCCCCCCCCCCNClHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;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;1,-2,0;-1,-2,0;0,-1,0;0,-2,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;.5,-1,0;-.5,-1,0;.433,-3.25,0;-.433,-3.25,0;

Duplicates ChEBI3646_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3646_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3646_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3646_p0.sdf

Formula	C₁₀H₁₄ClN
MW	183.68
InChIKey	ZCKAMNXUHHNZLN-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	-4.79413
PM7_Total_Energy_ev	-1870.72659
PM7_Electronic_Energy_ev	-10839.38097
PM7_Dipole_Debye	2.72712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.517
PM7_LUMO_Energy_ev	-0.194
PM7_COSMO_Area_square_ang	218.19
PM7_COSMO_Volue_cubic_ang	237.38
PM7_Electron_Affinity_ev	0.194
PM7_Ionization_Energy_ev	9.517
PM7_Energy_Gap_ev	9.323
PM7_Global_Hardness_ev	4.6615
PM7_Global_Softness_ev	0.21452322213879652
PM7_Chemical_Potential_ev	-4.8555
PM7_Electronigativity_ev	4.8555
PM7_Back_Donation_Energy_ev	-1.165375
PM7_Electrophilicity_ev	2.528786897994208
OPENEYE_Name	1-(4-chlorophenyl)-2-methyl-propan-2-amine
SMILES	c1cc(ccc1CC(C)(C)N)Cl
Canonical_SMILES	CC(Cc1ccc(cc1)Cl)(N)C
InChI	1/C10H14ClN/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6H,7,12H2,1-2H3
InChI_3D	1S/C10H14ClN/c1-10(2,12)7-8-3-5-9(11)6-4-8/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)(3,4)(5,6)/rA:26nCCCCCCCCCCNClHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;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;1,-2,0;-1,-2,0;0,-1,0;0,-2,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;.5,-1,0;-.5,-1,0;.433,-3.25,0;-.433,-3.25,0;
Duplicates	ChEBI3646_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3646_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3646_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3646_p0.sdf