CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13846_p7 (11652)

Formula C₂₀H₂₃ClN

MW 312.86

InChIKey WDYYVNNRTDZKAZ-LZKZNEMQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.61

logP 5.214

PSA 4.44

MR 100.532

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.59492

PM7_Total_Energy_ev -3213.31021

PM7_Electronic_Energy_ev -25729.35233

PM7_Dipole_Debye 15.04418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.823

PM7_LUMO_Energy_ev -3.686

PM7_COSMO_Area_square_ang 340.56

PM7_COSMO_Volue_cubic_ang 407.49

PM7_Electron_Affinity_ev 3.686

PM7_Ionization_Energy_ev 11.823

PM7_Energy_Gap_ev 8.137

PM7_Global_Hardness_ev 4.0685

PM7_Global_Softness_ev 0.24579083200196633

PM7_Chemical_Potential_ev -7.7545

PM7_Electronigativity_ev 7.7545

PM7_Back_Donation_Energy_ev -1.017125

PM7_Electrophilicity_ev 7.3899803674572935

OPENEYE_Name 1-[(~{Z})-4-(4-chlorophenyl)-3-phenyl-but-2-enyl]pyrrolidin-1-ium

SMILES c1ccc(cc1)C(=CC[NH+]2CCCC2)Cc3ccc(cc3)Cl

Canonical_SMILES Clc1ccc(cc1)C/C(=C/C[NH+]1CCCC1)/c1ccccc1

InChI 1/C20H22ClN/c21-20-10-8-17(9-11-20)16-19(18-6-2-1-3-7-18)12-15-22-13-4-5-14-22/h1-3,6-12H,4-5,13-16H2/p+1/fC20H23ClN/h22H/q+1

InChI_3D 1S/C20H22ClN/c21-20-10-8-17(9-11-20)16-19(18-6-2-1-3-7-18)12-15-22-13-4-5-14-22/h1-3,6-12H,4-5,13-16H2/p+1/b19-12-

AuxInfo 1/1/N:1,2,3,15,16,4,5,6,7,8,9,13,17,18,20,19,11,10,14,12,22,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCN+ClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10w13;;s15;s15;s16;s11s14;s13;s17s18s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:-3.056,6.7668,0;-2.0789,6.9796,0;-3.3657,5.8159,0;-1.4046,6.2341,0;-2.6915,5.0704,0;1.2228,5.9067,0;1.5872,4.2104,0;2.2056,6.1178,0;2.57,4.4215,0;-1.7075,5.2757,0;.9186,4.954,0;2.8842,5.3763,0;-1.3437,3.5823,0;-1.0368,4.534,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.0591,4.744,0;-.673,2.8406,0;.5008,1.5426,0;3.8619,5.5863,0;-3.3913,7.1376,0;-1.9261,7.4557,0;-3.8547,5.7116,0;-.9161,6.3406,0;-2.8464,4.595,0;.8869,6.277,0;1.433,3.7347,0;2.3577,6.5941,0;2.9043,4.0497,0;-1.8326,3.4772,0;.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;1.7697,.7476,0;.0459,4.2552,0;-.1641,5.2329,0;-.3021,3.1759,0;-1.0438,2.5052,0;.835,1.9145,0;

Duplicates DB13846_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13846_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13846_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13846_p7.sdf

Formula	C₂₀H₂₃ClN
MW	312.86
InChIKey	WDYYVNNRTDZKAZ-LZKZNEMQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.61
logP	5.214
PSA	4.44
MR	100.532
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.59492
PM7_Total_Energy_ev	-3213.31021
PM7_Electronic_Energy_ev	-25729.35233
PM7_Dipole_Debye	15.04418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.823
PM7_LUMO_Energy_ev	-3.686
PM7_COSMO_Area_square_ang	340.56
PM7_COSMO_Volue_cubic_ang	407.49
PM7_Electron_Affinity_ev	3.686
PM7_Ionization_Energy_ev	11.823
PM7_Energy_Gap_ev	8.137
PM7_Global_Hardness_ev	4.0685
PM7_Global_Softness_ev	0.24579083200196633
PM7_Chemical_Potential_ev	-7.7545
PM7_Electronigativity_ev	7.7545
PM7_Back_Donation_Energy_ev	-1.017125
PM7_Electrophilicity_ev	7.3899803674572935
OPENEYE_Name	1-[(~{Z})-4-(4-chlorophenyl)-3-phenyl-but-2-enyl]pyrrolidin-1-ium
SMILES	c1ccc(cc1)C(=CC[NH+]2CCCC2)Cc3ccc(cc3)Cl
Canonical_SMILES	Clc1ccc(cc1)C/C(=C/C[NH+]1CCCC1)/c1ccccc1
InChI	1/C20H22ClN/c21-20-10-8-17(9-11-20)16-19(18-6-2-1-3-7-18)12-15-22-13-4-5-14-22/h1-3,6-12H,4-5,13-16H2/p+1/fC20H23ClN/h22H/q+1
InChI_3D	1S/C20H22ClN/c21-20-10-8-17(9-11-20)16-19(18-6-2-1-3-7-18)12-15-22-13-4-5-14-22/h1-3,6-12H,4-5,13-16H2/p+1/b19-12-
AuxInfo	1/1/N:1,2,3,15,16,4,5,6,7,8,9,13,17,18,20,19,11,10,14,12,22,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCN+ClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10w13;;s15;s15;s16;s11s14;s13;s17s18s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:-3.056,6.7668,0;-2.0789,6.9796,0;-3.3657,5.8159,0;-1.4046,6.2341,0;-2.6915,5.0704,0;1.2228,5.9067,0;1.5872,4.2104,0;2.2056,6.1178,0;2.57,4.4215,0;-1.7075,5.2757,0;.9186,4.954,0;2.8842,5.3763,0;-1.3437,3.5823,0;-1.0368,4.534,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.0591,4.744,0;-.673,2.8406,0;.5008,1.5426,0;3.8619,5.5863,0;-3.3913,7.1376,0;-1.9261,7.4557,0;-3.8547,5.7116,0;-.9161,6.3406,0;-2.8464,4.595,0;.8869,6.277,0;1.433,3.7347,0;2.3577,6.5941,0;2.9043,4.0497,0;-1.8326,3.4772,0;.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;1.7697,.7476,0;.0459,4.2552,0;-.1641,5.2329,0;-.3021,3.1759,0;-1.0438,2.5052,0;.835,1.9145,0;
Duplicates	DB13846_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13846_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13846_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13846_p7.sdf