CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14143 (11834)

Formula C₃₈H₈₀N

MW 551.06

InChIKey OGQYPPBGSLZBEG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 119

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 118

Rotat_Bonds 34

Unbranched_Chain 18

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 2

XLogP3 0

XLogP 17.2

logP 13.5858

PSA 0

MR 187.154

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.66145

PM7_Total_Energy_ev -5931.68438

PM7_Electronic_Energy_ev -70218.29616

PM7_Dipole_Debye 39.73446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.944

PM7_LUMO_Energy_ev -3.802

PM7_COSMO_Area_square_ang 703.08

PM7_COSMO_Volue_cubic_ang 904.05

PM7_Electron_Affinity_ev 3.802

PM7_Ionization_Energy_ev 11.944

PM7_Energy_Gap_ev 8.142

PM7_Global_Hardness_ev 4.071

PM7_Global_Softness_ev 0.24563989191844757

PM7_Chemical_Potential_ev -7.873

PM7_Electronigativity_ev 7.873

PM7_Back_Donation_Energy_ev -1.01775

PM7_Electrophilicity_ev 7.6128873741095555

OPENEYE_Name dimethyl(dioctadecyl)ammonium

SMILES CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(C)C

InChI 1/C38H80N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3/q+1

InChI_3D 1S/C38H80N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3/q+1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)/CRV:39+1/rA:119nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s3s4s37s38;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;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;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;/rC:;-14,-14,0;-14,5,0;-15,4,0;0,1,0;-14,-13,0;0,2,0;-14,-12,0;0,3,0;-14,-11,0;0,4,0;-14,-10,0;-1,4,0;-14,-9,0;-2,4,0;-14,-8,0;-3,4,0;-14,-7,0;-4,4,0;-14,-6,0;-5,4,0;-14,-5,0;-6,4,0;-14,-4,0;-7,4,0;-14,-3,0;-8,4,0;-14,-2,0;-9,4,0;-14,-1,0;-10,4,0;-14,0,0;-11,4,0;-14,1,0;-12,4,0;-14,2,0;-13,4,0;-14,3,0;-14,4,0;.5,0,0;0,-.5,0;-.5,0,0;-13.5,-14,0;-14.5,-14,0;-14,-14.5,0;-13.5,5,0;-14.5,5,0;-14,5.5,0;-15,4.5,0;-15,3.5,0;-15.5,4,0;-.5,1,0;.5,1,0;-14.5,-13,0;-13.5,-13,0;-.5,2,0;.5,2,0;-14.5,-12,0;-13.5,-12,0;-.5,3,0;.5,3,0;-14.5,-11,0;-13.5,-11,0;0,4.5,0;.5,4,0;-14.5,-10,0;-13.5,-10,0;-1,3.5,0;-1,4.5,0;-14.5,-9,0;-13.5,-9,0;-2,3.5,0;-2,4.5,0;-14.5,-8,0;-13.5,-8,0;-3,3.5,0;-3,4.5,0;-14.5,-7,0;-13.5,-7,0;-4,3.5,0;-4,4.5,0;-14.5,-6,0;-13.5,-6,0;-5,3.5,0;-5,4.5,0;-14.5,-5,0;-13.5,-5,0;-6,4.5,0;-6,3.5,0;-14.5,-4,0;-13.5,-4,0;-7,4.5,0;-7,3.5,0;-14.5,-3,0;-13.5,-3,0;-8,4.5,0;-8,3.5,0;-14.5,-2,0;-13.5,-2,0;-9,4.5,0;-9,3.5,0;-14.5,-1,0;-13.5,-1,0;-10,4.5,0;-10,3.5,0;-14.5,0,0;-13.5,0,0;-11,4.5,0;-11,3.5,0;-14.5,1,0;-13.5,1,0;-12,4.5,0;-12,3.5,0;-14.5,2,0;-13.5,2,0;-13,4.5,0;-13,3.5,0;-14.5,3,0;-13.5,3,0;

Duplicates DB14143

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14143.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14143.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14143.sdf

Formula	C₃₈H₈₀N
MW	551.06
InChIKey	OGQYPPBGSLZBEG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	119
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	118
Rotat_Bonds	34
Unbranched_Chain	18
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	2
XLogP3	0
XLogP	17.2
logP	13.5858
PSA	0
MR	187.154
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.66145
PM7_Total_Energy_ev	-5931.68438
PM7_Electronic_Energy_ev	-70218.29616
PM7_Dipole_Debye	39.73446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.944
PM7_LUMO_Energy_ev	-3.802
PM7_COSMO_Area_square_ang	703.08
PM7_COSMO_Volue_cubic_ang	904.05
PM7_Electron_Affinity_ev	3.802
PM7_Ionization_Energy_ev	11.944
PM7_Energy_Gap_ev	8.142
PM7_Global_Hardness_ev	4.071
PM7_Global_Softness_ev	0.24563989191844757
PM7_Chemical_Potential_ev	-7.873
PM7_Electronigativity_ev	7.873
PM7_Back_Donation_Energy_ev	-1.01775
PM7_Electrophilicity_ev	7.6128873741095555
OPENEYE_Name	dimethyl(dioctadecyl)ammonium
SMILES	CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(C)C
InChI	1/C38H80N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3/q+1
InChI_3D	1S/C38H80N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3/q+1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)/CRV:39+1/rA:119nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s3s4s37s38;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;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;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;/rC:;-14,-14,0;-14,5,0;-15,4,0;0,1,0;-14,-13,0;0,2,0;-14,-12,0;0,3,0;-14,-11,0;0,4,0;-14,-10,0;-1,4,0;-14,-9,0;-2,4,0;-14,-8,0;-3,4,0;-14,-7,0;-4,4,0;-14,-6,0;-5,4,0;-14,-5,0;-6,4,0;-14,-4,0;-7,4,0;-14,-3,0;-8,4,0;-14,-2,0;-9,4,0;-14,-1,0;-10,4,0;-14,0,0;-11,4,0;-14,1,0;-12,4,0;-14,2,0;-13,4,0;-14,3,0;-14,4,0;.5,0,0;0,-.5,0;-.5,0,0;-13.5,-14,0;-14.5,-14,0;-14,-14.5,0;-13.5,5,0;-14.5,5,0;-14,5.5,0;-15,4.5,0;-15,3.5,0;-15.5,4,0;-.5,1,0;.5,1,0;-14.5,-13,0;-13.5,-13,0;-.5,2,0;.5,2,0;-14.5,-12,0;-13.5,-12,0;-.5,3,0;.5,3,0;-14.5,-11,0;-13.5,-11,0;0,4.5,0;.5,4,0;-14.5,-10,0;-13.5,-10,0;-1,3.5,0;-1,4.5,0;-14.5,-9,0;-13.5,-9,0;-2,3.5,0;-2,4.5,0;-14.5,-8,0;-13.5,-8,0;-3,3.5,0;-3,4.5,0;-14.5,-7,0;-13.5,-7,0;-4,3.5,0;-4,4.5,0;-14.5,-6,0;-13.5,-6,0;-5,3.5,0;-5,4.5,0;-14.5,-5,0;-13.5,-5,0;-6,4.5,0;-6,3.5,0;-14.5,-4,0;-13.5,-4,0;-7,4.5,0;-7,3.5,0;-14.5,-3,0;-13.5,-3,0;-8,4.5,0;-8,3.5,0;-14.5,-2,0;-13.5,-2,0;-9,4.5,0;-9,3.5,0;-14.5,-1,0;-13.5,-1,0;-10,4.5,0;-10,3.5,0;-14.5,0,0;-13.5,0,0;-11,4.5,0;-11,3.5,0;-14.5,1,0;-13.5,1,0;-12,4.5,0;-12,3.5,0;-14.5,2,0;-13.5,2,0;-13,4.5,0;-13,3.5,0;-14.5,3,0;-13.5,3,0;
Duplicates	DB14143
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14143.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14143.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14143.sdf