CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8077_s0_p7 (3619)

Formula C₁₈H₂₃ClNO

MW 304.84

InChIKey QZVCTJOXCFMACW-HXVYXSAQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 2.7778

PSA 13.67

MR 90.4057

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.07232

PM7_Total_Energy_ev -3262.45507

PM7_Electronic_Energy_ev -24659.10386

PM7_Dipole_Debye 5.75371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.654

PM7_LUMO_Energy_ev -4.286

PM7_COSMO_Area_square_ang 349.36

PM7_COSMO_Volue_cubic_ang 395.54

PM7_Electron_Affinity_ev 4.286

PM7_Ionization_Energy_ev 11.654

PM7_Energy_Gap_ev 7.368

PM7_Global_Hardness_ev 3.684

PM7_Global_Softness_ev 0.2714440825190011

PM7_Chemical_Potential_ev -7.97

PM7_Electronigativity_ev 7.97

PM7_Back_Donation_Energy_ev -0.921

PM7_Electrophilicity_ev 8.621186210640609

OPENEYE_Name (~{R})-benzyl-(2-chloroethyl)-[(1~{R})-1-methyl-2-phenoxy-ethyl]ammonium

SMILES c1ccc(cc1)C[NH+](CCCl)C(C)COc2ccccc2

Canonical_SMILES ClCC[N@H+]([C@@H](COc1ccccc1)C)Cc1ccccc1

InChI 1/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3/p+1/fC18H23ClNO/h20H/q+1

InChI_3D 1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3/p+1/t16-/m1/s1

AuxInfo 1/1/N:13,1,2,3,4,5,6,7,8,9,10,17,15,14,16,18,11,12,21,19,20/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;;;s15;s13s16;s14s15s18;s12s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:;3.6071,7.5156,0;-.8675,.4975,0;.8675,.4975,0;3.61,6.5156,0;2.7425,8.0181,0;-.8675,1.5027,0;.8675,1.5027,0;2.7395,6.013,0;1.872,7.5155,0;0,2.0104,0;1.866,6.5104,0;2,4.0104,0;0,3.0104,0;-1,4.0104,0;1,5.0104,0;-2,4.0104,0;1,4.0104,0;0,4.0104,0;1,6.0104,0;-3,4.0104,0;0,-.5,0;4.0401,7.7656,0;-1.3001,.2469,0;1.3001,.2469,0;4.0434,6.2662,0;2.7432,8.5181,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.7409,5.513,0;1.4397,7.7668,0;2,4.5104,0;2,3.5104,0;2.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1,4.5104,0;-1,3.5104,0;.5,5.0104,0;1.5,5.0104,0;-2,4.5104,0;-2,3.5104,0;1,3.5104,0;0,4.5104,0;

Duplicates ChEBI8077_s0_p7;ChEBI8078_m1_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8077_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8077_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8077_s0_p7.sdf

Formula	C₁₈H₂₃ClNO
MW	304.84
InChIKey	QZVCTJOXCFMACW-HXVYXSAQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	2.7778
PSA	13.67
MR	90.4057
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.07232
PM7_Total_Energy_ev	-3262.45507
PM7_Electronic_Energy_ev	-24659.10386
PM7_Dipole_Debye	5.75371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.654
PM7_LUMO_Energy_ev	-4.286
PM7_COSMO_Area_square_ang	349.36
PM7_COSMO_Volue_cubic_ang	395.54
PM7_Electron_Affinity_ev	4.286
PM7_Ionization_Energy_ev	11.654
PM7_Energy_Gap_ev	7.368
PM7_Global_Hardness_ev	3.684
PM7_Global_Softness_ev	0.2714440825190011
PM7_Chemical_Potential_ev	-7.97
PM7_Electronigativity_ev	7.97
PM7_Back_Donation_Energy_ev	-0.921
PM7_Electrophilicity_ev	8.621186210640609
OPENEYE_Name	(~{R})-benzyl-(2-chloroethyl)-[(1~{R})-1-methyl-2-phenoxy-ethyl]ammonium
SMILES	c1ccc(cc1)C[NH+](CCCl)C(C)COc2ccccc2
Canonical_SMILES	ClCC[N@H+]([C@@H](COc1ccccc1)C)Cc1ccccc1
InChI	1/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3/p+1/fC18H23ClNO/h20H/q+1
InChI_3D	1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3/p+1/t16-/m1/s1
AuxInfo	1/1/N:13,1,2,3,4,5,6,7,8,9,10,17,15,14,16,18,11,12,21,19,20/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;;;s15;s13s16;s14s15s18;s12s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:;3.6071,7.5156,0;-.8675,.4975,0;.8675,.4975,0;3.61,6.5156,0;2.7425,8.0181,0;-.8675,1.5027,0;.8675,1.5027,0;2.7395,6.013,0;1.872,7.5155,0;0,2.0104,0;1.866,6.5104,0;2,4.0104,0;0,3.0104,0;-1,4.0104,0;1,5.0104,0;-2,4.0104,0;1,4.0104,0;0,4.0104,0;1,6.0104,0;-3,4.0104,0;0,-.5,0;4.0401,7.7656,0;-1.3001,.2469,0;1.3001,.2469,0;4.0434,6.2662,0;2.7432,8.5181,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.7409,5.513,0;1.4397,7.7668,0;2,4.5104,0;2,3.5104,0;2.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1,4.5104,0;-1,3.5104,0;.5,5.0104,0;1.5,5.0104,0;-2,4.5104,0;-2,3.5104,0;1,3.5104,0;0,4.5104,0;
Duplicates	ChEBI8077_s0_p7;ChEBI8078_m1_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8077_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8077_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8077_s0_p7.sdf