CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13846_p0 (11651)

Formula C₂₀H₂₂ClN

MW 311.85

InChIKey WDYYVNNRTDZKAZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.61

logP 4.9998

PSA 3.24

MR 99.569

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.21186

PM7_Total_Energy_ev -3205.85896

PM7_Electronic_Energy_ev -25311.8453

PM7_Dipole_Debye 2.9977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev -0.15

PM7_COSMO_Area_square_ang 339.94

PM7_COSMO_Volue_cubic_ang 404.14

PM7_Electron_Affinity_ev 0.15

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 8.636

PM7_Global_Hardness_ev 4.318

PM7_Global_Softness_ev 0.2315886984715146

PM7_Chemical_Potential_ev -4.468

PM7_Electronigativity_ev 4.468

PM7_Back_Donation_Energy_ev -1.0795

PM7_Electrophilicity_ev 2.3116053728578043

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

SMILES c1ccc(cc1)C(=CCN2CCCC2)Cc3ccc(cc3)Cl

Canonical_SMILES Clc1ccc(cc1)C/C(=C/CN1CCCC1)/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

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/b19-12-

AuxInfo 1/0/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)/rA:44nCCCCCCCCCCCCCCCCCCCCNClHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.3584,7.0543,0;2.2267,6.5581,0;.4917,6.5555,0;2.2282,5.5529,0;.4932,5.5503,0;3.9604,3.5504,0;3.0952,2.0465,0;4.8317,3.0491,0;3.9665,1.5453,0;1.3615,5.0439,0;3.0966,3.0466,0;4.8392,2.044,0;.4977,3.5426,0;1.363,4.0439,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2298,3.5452,0;.4993,2.5426,0;.5008,1.5426,0;5.706,1.5454,0;1.3576,7.5543,0;2.6589,6.8094,0;.0586,6.8055,0;2.6623,5.3049,0;.0598,5.3009,0;3.9589,4.0504,0;2.6622,1.7965,0;5.2636,3.3011,0;3.9658,1.0453,0;.0643,3.7919,0;.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;1.9805,3.1119,0;2.4791,3.9786,0;.9993,2.5434,0;-.0007,2.5418,0;

Duplicates DB13846_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13846_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13846_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13846_p0.sdf

Formula	C₂₀H₂₂ClN
MW	311.85
InChIKey	WDYYVNNRTDZKAZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.61
logP	4.9998
PSA	3.24
MR	99.569
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.21186
PM7_Total_Energy_ev	-3205.85896
PM7_Electronic_Energy_ev	-25311.8453
PM7_Dipole_Debye	2.9977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	-0.15
PM7_COSMO_Area_square_ang	339.94
PM7_COSMO_Volue_cubic_ang	404.14
PM7_Electron_Affinity_ev	0.15
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	8.636
PM7_Global_Hardness_ev	4.318
PM7_Global_Softness_ev	0.2315886984715146
PM7_Chemical_Potential_ev	-4.468
PM7_Electronigativity_ev	4.468
PM7_Back_Donation_Energy_ev	-1.0795
PM7_Electrophilicity_ev	2.3116053728578043
OPENEYE_Name	1-[(~{Z})-4-(4-chlorophenyl)-3-phenyl-but-2-enyl]pyrrolidine
SMILES	c1ccc(cc1)C(=CCN2CCCC2)Cc3ccc(cc3)Cl
Canonical_SMILES	Clc1ccc(cc1)C/C(=C/CN1CCCC1)/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
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/b19-12-
AuxInfo	1/0/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)/rA:44nCCCCCCCCCCCCCCCCCCCCNClHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.3584,7.0543,0;2.2267,6.5581,0;.4917,6.5555,0;2.2282,5.5529,0;.4932,5.5503,0;3.9604,3.5504,0;3.0952,2.0465,0;4.8317,3.0491,0;3.9665,1.5453,0;1.3615,5.0439,0;3.0966,3.0466,0;4.8392,2.044,0;.4977,3.5426,0;1.363,4.0439,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2298,3.5452,0;.4993,2.5426,0;.5008,1.5426,0;5.706,1.5454,0;1.3576,7.5543,0;2.6589,6.8094,0;.0586,6.8055,0;2.6623,5.3049,0;.0598,5.3009,0;3.9589,4.0504,0;2.6622,1.7965,0;5.2636,3.3011,0;3.9658,1.0453,0;.0643,3.7919,0;.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;1.9805,3.1119,0;2.4791,3.9786,0;.9993,2.5434,0;-.0007,2.5418,0;
Duplicates	DB13846_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13846_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13846_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13846_p0.sdf