CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188978 (103255)

Formula C₂₂H₄₀N

MW 318.56

InChIKey VVZBFOKBSDGVGZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 63

Rotat_Bonds 14

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 8.11

logP 6.574

PSA 0

MR 105.887

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.36122

PM7_Total_Energy_ev -3423.27005

PM7_Electronic_Energy_ev -28035.4351

PM7_Dipole_Debye 21.52852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.259

PM7_LUMO_Energy_ev -4.003

PM7_COSMO_Area_square_ang 436.67

PM7_COSMO_Volue_cubic_ang 480.75

PM7_Electron_Affinity_ev 4.003

PM7_Ionization_Energy_ev 12.259

PM7_Energy_Gap_ev 8.256

PM7_Global_Hardness_ev 4.128

PM7_Global_Softness_ev 0.24224806201550386

PM7_Chemical_Potential_ev -8.131

PM7_Electronigativity_ev 8.131

PM7_Back_Donation_Energy_ev -1.032

PM7_Electrophilicity_ev 8.007892562984496

OPENEYE_Name benzyl-dimethyl-tridecyl-ammonium

SMILES c1ccc(cc1)C[N+](C)(C)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C

InChI 1/C22H40N/c1-4-5-6-7-8-9-10-11-12-13-17-20-23(2,3)21-22-18-15-14-16-19-22/h14-16,18-19H,4-13,17,20-21H2,1-3H3/q+1

InChI_3D 1S/C22H40N/c1-4-5-6-7-8-9-10-11-12-13-17-20-23(2,3)21-22-18-15-14-16-19-22/h14-16,18-19H,4-13,17,20-21H2,1-3H3/q+1

AuxInfo 1/0/N:7,8,9,11,12,13,14,15,16,17,18,19,20,1,2,3,21,4,5,22,10,6,23/E:(2,3)(15,16)(18,19)/CRV:23+1/rA:63nCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s8s9s10s22;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-13,4.0104,0;1,4.0104,0;0,5.0104,0;0,3.0104,0;-12,4.0104,0;-11,4.0104,0;-10,4.0104,0;-9,4.0104,0;-8,4.0104,0;-7,4.0104,0;-6,4.0104,0;-5,4.0104,0;-4,4.0104,0;-3,4.0104,0;-2,4.0104,0;-1,4.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-13,3.5104,0;-13,4.5104,0;-13.5,4.0104,0;1,3.5104,0;1,4.5104,0;1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;.5,3.0104,0;-.5,3.0104,0;-12,4.5104,0;-12,3.5104,0;-11,4.5104,0;-11,3.5104,0;-10,3.5104,0;-10,4.5104,0;-9,3.5104,0;-9,4.5104,0;-8,3.5104,0;-8,4.5104,0;-7,3.5104,0;-7,4.5104,0;-6,3.5104,0;-6,4.5104,0;-5,3.5104,0;-5,4.5104,0;-4,3.5104,0;-4,4.5104,0;-3,3.5104,0;-3,4.5104,0;-2,3.5104,0;-2,4.5104,0;-1,3.5104,0;-1,4.5104,0;

Duplicates ChEBI188978

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188978.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188978.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188978.sdf

Formula	C₂₂H₄₀N
MW	318.56
InChIKey	VVZBFOKBSDGVGZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	63
Rotat_Bonds	14
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	8.11
logP	6.574
PSA	0
MR	105.887
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.36122
PM7_Total_Energy_ev	-3423.27005
PM7_Electronic_Energy_ev	-28035.4351
PM7_Dipole_Debye	21.52852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.259
PM7_LUMO_Energy_ev	-4.003
PM7_COSMO_Area_square_ang	436.67
PM7_COSMO_Volue_cubic_ang	480.75
PM7_Electron_Affinity_ev	4.003
PM7_Ionization_Energy_ev	12.259
PM7_Energy_Gap_ev	8.256
PM7_Global_Hardness_ev	4.128
PM7_Global_Softness_ev	0.24224806201550386
PM7_Chemical_Potential_ev	-8.131
PM7_Electronigativity_ev	8.131
PM7_Back_Donation_Energy_ev	-1.032
PM7_Electrophilicity_ev	8.007892562984496
OPENEYE_Name	benzyl-dimethyl-tridecyl-ammonium
SMILES	c1ccc(cc1)C[N+](C)(C)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C
InChI	1/C22H40N/c1-4-5-6-7-8-9-10-11-12-13-17-20-23(2,3)21-22-18-15-14-16-19-22/h14-16,18-19H,4-13,17,20-21H2,1-3H3/q+1
InChI_3D	1S/C22H40N/c1-4-5-6-7-8-9-10-11-12-13-17-20-23(2,3)21-22-18-15-14-16-19-22/h14-16,18-19H,4-13,17,20-21H2,1-3H3/q+1
AuxInfo	1/0/N:7,8,9,11,12,13,14,15,16,17,18,19,20,1,2,3,21,4,5,22,10,6,23/E:(2,3)(15,16)(18,19)/CRV:23+1/rA:63nCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s8s9s10s22;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-13,4.0104,0;1,4.0104,0;0,5.0104,0;0,3.0104,0;-12,4.0104,0;-11,4.0104,0;-10,4.0104,0;-9,4.0104,0;-8,4.0104,0;-7,4.0104,0;-6,4.0104,0;-5,4.0104,0;-4,4.0104,0;-3,4.0104,0;-2,4.0104,0;-1,4.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-13,3.5104,0;-13,4.5104,0;-13.5,4.0104,0;1,3.5104,0;1,4.5104,0;1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;.5,3.0104,0;-.5,3.0104,0;-12,4.5104,0;-12,3.5104,0;-11,4.5104,0;-11,3.5104,0;-10,3.5104,0;-10,4.5104,0;-9,3.5104,0;-9,4.5104,0;-8,3.5104,0;-8,4.5104,0;-7,3.5104,0;-7,4.5104,0;-6,3.5104,0;-6,4.5104,0;-5,3.5104,0;-5,4.5104,0;-4,3.5104,0;-4,4.5104,0;-3,3.5104,0;-3,4.5104,0;-2,3.5104,0;-2,4.5104,0;-1,3.5104,0;-1,4.5104,0;
Duplicates	ChEBI188978
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188978.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188978.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188978.sdf