CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3645_m1_s0_p7 (1418)

Formula C₁₆H₂₀ClN₂

MW 275.8

InChIKey SOYKEARSMXGVTM-RVGLGQEANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 2.4015

PSA 17.33

MR 82.0817

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 178.38669

PM7_Total_Energy_ev -2867.74501

PM7_Electronic_Energy_ev -20900.47312

PM7_Dipole_Debye 17.62971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.871

PM7_LUMO_Energy_ev -3.823

PM7_COSMO_Area_square_ang 313.66

PM7_COSMO_Volue_cubic_ang 353.04

PM7_Electron_Affinity_ev 3.823

PM7_Ionization_Energy_ev 11.871

PM7_Energy_Gap_ev 8.048

PM7_Global_Hardness_ev 4.024

PM7_Global_Softness_ev 0.2485089463220676

PM7_Chemical_Potential_ev -7.847

PM7_Electronigativity_ev 7.847

PM7_Back_Donation_Energy_ev -1.006

PM7_Electrophilicity_ev 7.651020004970179

OPENEYE_Name [(3~{R})-3-(4-chlorophenyl)-3-(2-pyridyl)propyl]-dimethyl-ammonium

SMILES c1ccnc(c1)C(c2ccc(cc2)Cl)CC[NH+](C)C

Canonical_SMILES C[NH+](CC[C@@H](c1ccccn1)c1ccc(cc1)Cl)C

InChI 1/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/p+1/fC16H20ClN2/h19H/q+1

InChI_3D 1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/p+1/t15-/m1/s1

AuxInfo 1/1/N:12,13,1,2,7,3,4,5,6,14,8,15,9,10,16,11,19,17,18/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;;;s14;s9s11s14;d8s11;s12s13s15;s10;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s18;/rC:;-.8675,.4975,0;4.1162,2.3656,0;3.2532,3.8707,0;4.9882,2.8656,0;4.1252,4.3707,0;.8675,.4975,0;-.8675,1.5027,0;3.2531,2.8707,0;4.9971,3.8707,0;.8675,1.5027,0;1.1102,5.1001,0;-.2548,5.4701,0;1.2376,2.8676,0;.7401,3.7351,0;1.735,2.0001,0;0,2.0104,0;.2427,4.6026,0;5.8646,4.3682,0;0,-.5,0;-1.3001,.2469,0;4.114,1.8656,0;2.8205,4.1213,0;5.4198,2.6131,0;4.1252,4.8707,0;1.3001,.2469,0;-1.3012,1.7514,0;.8614,5.5338,0;1.3589,4.6663,0;1.5439,5.3488,0;.179,5.7189,0;-.5035,5.9039,0;-.6885,5.2214,0;.8038,2.6189,0;1.6713,3.1164,0;1.1739,3.9839,0;.3064,3.4864,0;1.9837,1.5664,0;-.1911,4.3539,0;

Duplicates ChEBI3645_m1_s0_p7;ChEBI4464_p7;ChEBI4465_m1_p7;ChEBI52010_s0_p7;ChEBI52013_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3645_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3645_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3645_m1_s0_p7.sdf

Formula	C₁₆H₂₀ClN₂
MW	275.8
InChIKey	SOYKEARSMXGVTM-RVGLGQEANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	2.4015
PSA	17.33
MR	82.0817
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	178.38669
PM7_Total_Energy_ev	-2867.74501
PM7_Electronic_Energy_ev	-20900.47312
PM7_Dipole_Debye	17.62971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.871
PM7_LUMO_Energy_ev	-3.823
PM7_COSMO_Area_square_ang	313.66
PM7_COSMO_Volue_cubic_ang	353.04
PM7_Electron_Affinity_ev	3.823
PM7_Ionization_Energy_ev	11.871
PM7_Energy_Gap_ev	8.048
PM7_Global_Hardness_ev	4.024
PM7_Global_Softness_ev	0.2485089463220676
PM7_Chemical_Potential_ev	-7.847
PM7_Electronigativity_ev	7.847
PM7_Back_Donation_Energy_ev	-1.006
PM7_Electrophilicity_ev	7.651020004970179
OPENEYE_Name	[(3~{R})-3-(4-chlorophenyl)-3-(2-pyridyl)propyl]-dimethyl-ammonium
SMILES	c1ccnc(c1)C(c2ccc(cc2)Cl)CC[NH+](C)C
Canonical_SMILES	C[NH+](CC[C@@H](c1ccccn1)c1ccc(cc1)Cl)C
InChI	1/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/p+1/fC16H20ClN2/h19H/q+1
InChI_3D	1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/p+1/t15-/m1/s1
AuxInfo	1/1/N:12,13,1,2,7,3,4,5,6,14,8,15,9,10,16,11,19,17,18/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;;;s14;s9s11s14;d8s11;s12s13s15;s10;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s18;/rC:;-.8675,.4975,0;4.1162,2.3656,0;3.2532,3.8707,0;4.9882,2.8656,0;4.1252,4.3707,0;.8675,.4975,0;-.8675,1.5027,0;3.2531,2.8707,0;4.9971,3.8707,0;.8675,1.5027,0;1.1102,5.1001,0;-.2548,5.4701,0;1.2376,2.8676,0;.7401,3.7351,0;1.735,2.0001,0;0,2.0104,0;.2427,4.6026,0;5.8646,4.3682,0;0,-.5,0;-1.3001,.2469,0;4.114,1.8656,0;2.8205,4.1213,0;5.4198,2.6131,0;4.1252,4.8707,0;1.3001,.2469,0;-1.3012,1.7514,0;.8614,5.5338,0;1.3589,4.6663,0;1.5439,5.3488,0;.179,5.7189,0;-.5035,5.9039,0;-.6885,5.2214,0;.8038,2.6189,0;1.6713,3.1164,0;1.1739,3.9839,0;.3064,3.4864,0;1.9837,1.5664,0;-.1911,4.3539,0;
Duplicates	ChEBI3645_m1_s0_p7;ChEBI4464_p7;ChEBI4465_m1_p7;ChEBI52010_s0_p7;ChEBI52013_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3645_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3645_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3645_m1_s0_p7.sdf