CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13852_s0_p0 (11658)

Formula C₁₂H₁₈ClN

MW 211.73

InChIKey XXVROGAVTTXONC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 3.227

PSA 12.03

MR 63.0407

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.08483

PM7_Total_Energy_ev -2170.21735

PM7_Electronic_Energy_ev -13520.09618

PM7_Dipole_Debye 3.21605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.173

PM7_LUMO_Energy_ev 0.2

PM7_COSMO_Area_square_ang 259.33

PM7_COSMO_Volue_cubic_ang 283.06

PM7_Electron_Affinity_ev -0.2

PM7_Ionization_Energy_ev 9.173

PM7_Energy_Gap_ev 9.373

PM7_Global_Hardness_ev 4.6865

PM7_Global_Softness_ev 0.2133788541555532

PM7_Chemical_Potential_ev -4.4865

PM7_Electronigativity_ev 4.4865

PM7_Back_Donation_Energy_ev -1.171625

PM7_Electrophilicity_ev 2.147517577083111

OPENEYE_Name (2~{S})-~{N}-(3-chloropropyl)-1-phenyl-propan-2-amine

SMILES c1ccc(cc1)CC(C)NCCCCl

Canonical_SMILES ClCCCN[C@H](Cc1ccccc1)C

InChI 1/C12H18ClN/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3

InChI_3D 1S/C12H18ClN/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3/t11-/m0/s1

AuxInfo 1/0/N:7,1,2,3,9,4,5,11,10,8,12,6,14,13/E:(3,4)(6,7)/rA:32cCCCCCCCCCCCCNClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;s9;s9;s7s8;s10s12;s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,3.0104,0;0,3.0104,0;-2.7321,5.0104,0;-1.866,4.5104,0;-3.5981,5.5104,0;-1,3.0104,0;-1,4.0104,0;-4.4641,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-2.4821,5.4434,0;-2.9821,4.5774,0;-2.116,4.0774,0;-1.616,4.9434,0;-3.8481,5.0774,0;-3.3481,5.9434,0;-1,2.5104,0;-.567,4.2604,0;

Duplicates DB13852_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13852_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13852_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13852_s0_p0.sdf

Formula	C₁₂H₁₈ClN
MW	211.73
InChIKey	XXVROGAVTTXONC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	3.227
PSA	12.03
MR	63.0407
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.08483
PM7_Total_Energy_ev	-2170.21735
PM7_Electronic_Energy_ev	-13520.09618
PM7_Dipole_Debye	3.21605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.173
PM7_LUMO_Energy_ev	0.2
PM7_COSMO_Area_square_ang	259.33
PM7_COSMO_Volue_cubic_ang	283.06
PM7_Electron_Affinity_ev	-0.2
PM7_Ionization_Energy_ev	9.173
PM7_Energy_Gap_ev	9.373
PM7_Global_Hardness_ev	4.6865
PM7_Global_Softness_ev	0.2133788541555532
PM7_Chemical_Potential_ev	-4.4865
PM7_Electronigativity_ev	4.4865
PM7_Back_Donation_Energy_ev	-1.171625
PM7_Electrophilicity_ev	2.147517577083111
OPENEYE_Name	(2~{S})-~{N}-(3-chloropropyl)-1-phenyl-propan-2-amine
SMILES	c1ccc(cc1)CC(C)NCCCCl
Canonical_SMILES	ClCCCN[C@H](Cc1ccccc1)C
InChI	1/C12H18ClN/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3
InChI_3D	1S/C12H18ClN/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3/t11-/m0/s1
AuxInfo	1/0/N:7,1,2,3,9,4,5,11,10,8,12,6,14,13/E:(3,4)(6,7)/rA:32cCCCCCCCCCCCCNClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;s9;s9;s7s8;s10s12;s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,3.0104,0;0,3.0104,0;-2.7321,5.0104,0;-1.866,4.5104,0;-3.5981,5.5104,0;-1,3.0104,0;-1,4.0104,0;-4.4641,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-2.4821,5.4434,0;-2.9821,4.5774,0;-2.116,4.0774,0;-1.616,4.9434,0;-3.8481,5.0774,0;-3.3481,5.9434,0;-1,2.5104,0;-.567,4.2604,0;
Duplicates	DB13852_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13852_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13852_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13852_s0_p0.sdf