CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00283_p7 (244)

Formula C₂₁H₂₇ClNO

MW 344.9

InChIKey YNNUSGIPVFPVBX-MCHPIYHNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.75

logP 5.2565

PSA 13.67

MR 105.989

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.36734

PM7_Total_Energy_ev -3685.48516

PM7_Electronic_Energy_ev -30775.59223

PM7_Dipole_Debye 21.60823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.422

PM7_LUMO_Energy_ev -3.841

PM7_COSMO_Area_square_ang 382.08

PM7_COSMO_Volue_cubic_ang 441.23

PM7_Electron_Affinity_ev 3.841

PM7_Ionization_Energy_ev 11.422

PM7_Energy_Gap_ev 7.581

PM7_Global_Hardness_ev 3.7905

PM7_Global_Softness_ev 0.2638174383326738

PM7_Chemical_Potential_ev -7.6315

PM7_Electronigativity_ev 7.6315

PM7_Back_Donation_Energy_ev -0.947625

PM7_Electrophilicity_ev 7.682336400211054

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

SMILES c1ccc(cc1)C(c2ccc(cc2)Cl)(C)OCCC3CCC[NH+]3C

Canonical_SMILES Clc1ccc(cc1)[C@@](c1ccccc1)(OCC[C@H]1CCC[N@@H+]1C)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/p+1/fC21H27ClNO/h23H/q+1

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/p+1/t20-,21-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;-.673,2.8406,0;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;-.3021,3.1759,0;-1.0438,2.5052,0;-1.0084,3.2114,0;3.1149,.6937,0;2.7066,-.2192,0;4.0278,.2853,0;3.6194,-.6275,0;.835,1.9145,0;

Duplicates DB00283_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00283_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00283_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00283_p7.sdf

Formula	C₂₁H₂₇ClNO
MW	344.9
InChIKey	YNNUSGIPVFPVBX-MCHPIYHNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.75
logP	5.2565
PSA	13.67
MR	105.989
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.36734
PM7_Total_Energy_ev	-3685.48516
PM7_Electronic_Energy_ev	-30775.59223
PM7_Dipole_Debye	21.60823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.422
PM7_LUMO_Energy_ev	-3.841
PM7_COSMO_Area_square_ang	382.08
PM7_COSMO_Volue_cubic_ang	441.23
PM7_Electron_Affinity_ev	3.841
PM7_Ionization_Energy_ev	11.422
PM7_Energy_Gap_ev	7.581
PM7_Global_Hardness_ev	3.7905
PM7_Global_Softness_ev	0.2638174383326738
PM7_Chemical_Potential_ev	-7.6315
PM7_Electronigativity_ev	7.6315
PM7_Back_Donation_Energy_ev	-0.947625
PM7_Electrophilicity_ev	7.682336400211054
OPENEYE_Name	(1~{S},2~{R})-2-[2-[(1~{R})-1-(4-chlorophenyl)-1-phenyl-ethoxy]ethyl]-1-methyl-pyrrolidin-1-ium
SMILES	c1ccc(cc1)C(c2ccc(cc2)Cl)(C)OCCC3CCC[NH+]3C
Canonical_SMILES	Clc1ccc(cc1)[C@@](c1ccccc1)(OCC[C@H]1CCC[N@@H+]1C)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/p+1/fC21H27ClNO/h23H/q+1
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/p+1/t20-,21-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;-.673,2.8406,0;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;-.3021,3.1759,0;-1.0438,2.5052,0;-1.0084,3.2114,0;3.1149,.6937,0;2.7066,-.2192,0;4.0278,.2853,0;3.6194,-.6275,0;.835,1.9145,0;
Duplicates	DB00283_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00283_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00283_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00283_p7.sdf