CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00283_p0 (243)

Formula C₂₁H₂₆ClNO

MW 343.9

InChIKey YNNUSGIPVFPVBX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.75

logP 5.0423

PSA 12.47

MR 105.026

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.22463

PM7_Total_Energy_ev -3678.17489

PM7_Electronic_Energy_ev -30347.58594

PM7_Dipole_Debye 2.31577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.762

PM7_LUMO_Energy_ev -0.273

PM7_COSMO_Area_square_ang 380.76

PM7_COSMO_Volue_cubic_ang 440.49

PM7_Electron_Affinity_ev 0.273

PM7_Ionization_Energy_ev 8.762

PM7_Energy_Gap_ev 8.489

PM7_Global_Hardness_ev 4.2445

PM7_Global_Softness_ev 0.23559901048415596

PM7_Chemical_Potential_ev -4.5175

PM7_Electronigativity_ev 4.5175

PM7_Back_Donation_Energy_ev -1.061125

PM7_Electrophilicity_ev 2.4040294793261867

OPENEYE_Name (1~{S},2~{R})-2-[2-[(1~{R})-1-(4-chlorophenyl)-1-phenyl-ethoxy]ethyl]-1-methyl-pyrrolidine

SMILES c1ccc(cc1)C(c2ccc(cc2)Cl)(C)OCCC3CCCN3C

Canonical_SMILES Clc1ccc(cc1)[C@@](c1ccccc1)(OCC[C@H]1CCCN1C)C

InChI 1/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3

InChI_3D 1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1

AuxInfo 1/0/N:17,18,1,2,3,13,4,5,14,6,7,8,9,19,15,20,10,11,12,16,21,24,22,23/E:(4,5)(7,8)(10,11)(12,13)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s13;s13;s14;;;s16;s19;s10s11s17;s15s16s18;s20s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:7.1847,2.4449,0;7.7735,1.6365,0;6.1897,2.345,0;7.363,.7189,0;5.7793,1.4274,0;5.5234,-3.3936,0;3.9397,-2.6851,0;5.113,-4.3111,0;3.5292,-3.6027,0;6.3638,.6097,0;4.9347,-2.5852,0;4.1138,-4.4204,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.5621,-1.3961,0;.4993,2.5426,0;2.9108,.2372,0;3.8236,-.1711,0;5.6493,-.9877,0;.5008,1.5426,0;4.7364,-.5794,0;3.7055,-5.3332,0;7.3889,2.9013,0;8.2708,1.6887,0;5.8971,2.7504,0;7.6574,.3148,0;5.2818,1.3775,0;6.0207,-3.3414,0;3.6471,-2.2797,0;5.4074,-4.7153,0;3.0317,-3.6526,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;6.7663,-.9396,0;6.3579,-1.8525,0;7.0185,-1.6002,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;3.1149,.6937,0;2.7066,-.2192,0;4.0278,.2853,0;3.6194,-.6275,0;

Duplicates DB00283_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00283_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00283_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00283_p0.sdf

Formula	C₂₁H₂₆ClNO
MW	343.9
InChIKey	YNNUSGIPVFPVBX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.75
logP	5.0423
PSA	12.47
MR	105.026
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.22463
PM7_Total_Energy_ev	-3678.17489
PM7_Electronic_Energy_ev	-30347.58594
PM7_Dipole_Debye	2.31577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.762
PM7_LUMO_Energy_ev	-0.273
PM7_COSMO_Area_square_ang	380.76
PM7_COSMO_Volue_cubic_ang	440.49
PM7_Electron_Affinity_ev	0.273
PM7_Ionization_Energy_ev	8.762
PM7_Energy_Gap_ev	8.489
PM7_Global_Hardness_ev	4.2445
PM7_Global_Softness_ev	0.23559901048415596
PM7_Chemical_Potential_ev	-4.5175
PM7_Electronigativity_ev	4.5175
PM7_Back_Donation_Energy_ev	-1.061125
PM7_Electrophilicity_ev	2.4040294793261867
OPENEYE_Name	(1~{S},2~{R})-2-[2-[(1~{R})-1-(4-chlorophenyl)-1-phenyl-ethoxy]ethyl]-1-methyl-pyrrolidine
SMILES	c1ccc(cc1)C(c2ccc(cc2)Cl)(C)OCCC3CCCN3C
Canonical_SMILES	Clc1ccc(cc1)[C@@](c1ccccc1)(OCC[C@H]1CCCN1C)C
InChI	1/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3
InChI_3D	1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1
AuxInfo	1/0/N:17,18,1,2,3,13,4,5,14,6,7,8,9,19,15,20,10,11,12,16,21,24,22,23/E:(4,5)(7,8)(10,11)(12,13)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s13;s13;s14;;;s16;s19;s10s11s17;s15s16s18;s20s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:7.1847,2.4449,0;7.7735,1.6365,0;6.1897,2.345,0;7.363,.7189,0;5.7793,1.4274,0;5.5234,-3.3936,0;3.9397,-2.6851,0;5.113,-4.3111,0;3.5292,-3.6027,0;6.3638,.6097,0;4.9347,-2.5852,0;4.1138,-4.4204,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.5621,-1.3961,0;.4993,2.5426,0;2.9108,.2372,0;3.8236,-.1711,0;5.6493,-.9877,0;.5008,1.5426,0;4.7364,-.5794,0;3.7055,-5.3332,0;7.3889,2.9013,0;8.2708,1.6887,0;5.8971,2.7504,0;7.6574,.3148,0;5.2818,1.3775,0;6.0207,-3.3414,0;3.6471,-2.2797,0;5.4074,-4.7153,0;3.0317,-3.6526,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;6.7663,-.9396,0;6.3579,-1.8525,0;7.0185,-1.6002,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;3.1149,.6937,0;2.7066,-.2192,0;4.0278,.2853,0;3.6194,-.6275,0;
Duplicates	DB00283_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00283_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00283_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00283_p0.sdf