CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00925_s0_p0 (1081)

Formula C₁₈H₂₂ClNO

MW 303.83

InChIKey QZVCTJOXCFMACW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 4.1949

PSA 12.47

MR 89.148

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.17811

PM7_Total_Energy_ev -3255.44375

PM7_Electronic_Energy_ev -24095.27024

PM7_Dipole_Debye 2.5424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev 0.087

PM7_COSMO_Area_square_ang 347.37

PM7_COSMO_Volue_cubic_ang 390.25

PM7_Electron_Affinity_ev -0.087

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 9.201

PM7_Global_Hardness_ev 4.6005

PM7_Global_Softness_ev 0.2173676774263667

PM7_Chemical_Potential_ev -4.5135

PM7_Electronigativity_ev 4.5135

PM7_Back_Donation_Energy_ev -1.150125

PM7_Electrophilicity_ev 2.21407262797522

OPENEYE_Name (2~{R})-~{N}-benzyl-~{N}-(2-chloroethyl)-1-phenoxy-propan-2-amine

SMILES c1ccc(cc1)CN(CCCl)C(C)COc2ccccc2

Canonical_SMILES ClCCN([C@@H](COc1ccccc1)C)Cc1ccccc1

InChI 1/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3

InChI_3D 1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3/t16-/m1/s1

AuxInfo 1/0/N:13,1,2,3,4,5,6,7,8,9,10,17,15,14,16,18,11,12,21,19,20/E:(4,5)(6,7)(8,9)(10,11)/rA:43cCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;;;s15;s13s16;s14s15s18;s12s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:;5.2052,4.0052,0;-.8675,.4975,0;.8675,.4975,0;4.3406,3.5027,0;5.2081,5.0052,0;-.8675,1.5027,0;.8675,1.5027,0;3.47,4.0053,0;4.3375,5.5078,0;0,2.0104,0;3.4641,5.0104,0;1.366,3.6444,0;0,3.0104,0;-.866,4.5104,0;1.7321,5.0104,0;-1.7321,5.0104,0;.866,4.5104,0;0,4.0104,0;2.5981,5.5104,0;-2.5981,5.5104,0;0,-.5,0;5.6382,3.7552,0;-1.3001,.2469,0;1.3001,.2469,0;4.3413,3.0027,0;5.6414,5.2546,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0378,3.754,0;4.339,6.0078,0;1.799,3.8944,0;.933,3.3944,0;1.616,3.2114,0;-.5,3.0104,0;.5,3.0104,0;-.616,4.9434,0;-1.116,4.0774,0;1.4821,5.4434,0;1.9821,4.5774,0;-1.4821,5.4434,0;-1.9821,4.5774,0;.616,4.9434,0;

Duplicates DB00925_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00925_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00925_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00925_s0_p0.sdf

Formula	C₁₈H₂₂ClNO
MW	303.83
InChIKey	QZVCTJOXCFMACW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	4.1949
PSA	12.47
MR	89.148
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.17811
PM7_Total_Energy_ev	-3255.44375
PM7_Electronic_Energy_ev	-24095.27024
PM7_Dipole_Debye	2.5424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	0.087
PM7_COSMO_Area_square_ang	347.37
PM7_COSMO_Volue_cubic_ang	390.25
PM7_Electron_Affinity_ev	-0.087
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	9.201
PM7_Global_Hardness_ev	4.6005
PM7_Global_Softness_ev	0.2173676774263667
PM7_Chemical_Potential_ev	-4.5135
PM7_Electronigativity_ev	4.5135
PM7_Back_Donation_Energy_ev	-1.150125
PM7_Electrophilicity_ev	2.21407262797522
OPENEYE_Name	(2~{R})-~{N}-benzyl-~{N}-(2-chloroethyl)-1-phenoxy-propan-2-amine
SMILES	c1ccc(cc1)CN(CCCl)C(C)COc2ccccc2
Canonical_SMILES	ClCCN([C@@H](COc1ccccc1)C)Cc1ccccc1
InChI	1/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3
InChI_3D	1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3/t16-/m1/s1
AuxInfo	1/0/N:13,1,2,3,4,5,6,7,8,9,10,17,15,14,16,18,11,12,21,19,20/E:(4,5)(6,7)(8,9)(10,11)/rA:43cCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;;;s15;s13s16;s14s15s18;s12s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:;5.2052,4.0052,0;-.8675,.4975,0;.8675,.4975,0;4.3406,3.5027,0;5.2081,5.0052,0;-.8675,1.5027,0;.8675,1.5027,0;3.47,4.0053,0;4.3375,5.5078,0;0,2.0104,0;3.4641,5.0104,0;1.366,3.6444,0;0,3.0104,0;-.866,4.5104,0;1.7321,5.0104,0;-1.7321,5.0104,0;.866,4.5104,0;0,4.0104,0;2.5981,5.5104,0;-2.5981,5.5104,0;0,-.5,0;5.6382,3.7552,0;-1.3001,.2469,0;1.3001,.2469,0;4.3413,3.0027,0;5.6414,5.2546,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0378,3.754,0;4.339,6.0078,0;1.799,3.8944,0;.933,3.3944,0;1.616,3.2114,0;-.5,3.0104,0;.5,3.0104,0;-.616,4.9434,0;-1.116,4.0774,0;1.4821,5.4434,0;1.9821,4.5774,0;-1.4821,5.4434,0;-1.9821,4.5774,0;.616,4.9434,0;
Duplicates	DB00925_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00925_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00925_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00925_s0_p0.sdf