CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184965 (99651)

Formula C₃₅H₇₄N

MW 508.98

InChIKey VUHVIYBUEGOBMT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 110

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 109

Rotat_Bonds 31

Unbranched_Chain 17

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 15.71

logP 12.4155

PSA 0

MR 172.733

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.24171

PM7_Total_Energy_ev -5481.78765

PM7_Electronic_Energy_ev -62815.46793

PM7_Dipole_Debye 37.89857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12

PM7_LUMO_Energy_ev -3.84

PM7_COSMO_Area_square_ang 645.97

PM7_COSMO_Volue_cubic_ang 834.35

PM7_Electron_Affinity_ev 3.84

PM7_Ionization_Energy_ev 12

PM7_Energy_Gap_ev 8.16

PM7_Global_Hardness_ev 4.08

PM7_Global_Softness_ev 0.24509803921568626

PM7_Chemical_Potential_ev -7.92

PM7_Electronigativity_ev 7.92

PM7_Back_Donation_Energy_ev -1.02

PM7_Electrophilicity_ev 7.687058823529412

OPENEYE_Name heptadecyl-hexadecyl-dimethyl-ammonium

SMILES CCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCC)(C)C

InChI 1/C35H74N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-35H2,1-4H3/q+1

InChI_3D 1S/C35H74N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-35H2,1-4H3/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/E:(3,4)/CRV:36+1/rA:110nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s3s4s34s35;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;/rC:;-8,15,0;-14,4,0;-13,3,0;0,1,0;-9,15,0;0,2,0;-10,15,0;0,3,0;-11,15,0;0,4,0;-12,15,0;-1,4,0;-13,15,0;-2,4,0;-13,14,0;-3,4,0;-13,13,0;-4,4,0;-13,12,0;-5,4,0;-13,11,0;-6,4,0;-13,10,0;-7,4,0;-13,9,0;-8,4,0;-13,8,0;-9,4,0;-13,7,0;-10,4,0;-13,6,0;-11,4,0;-13,5,0;-12,4,0;-13,4,0;.5,0,0;0,-.5,0;-.5,0,0;-8,15.5,0;-8,14.5,0;-7.5,15,0;-14,4.5,0;-14,3.5,0;-14.5,4,0;-13.5,3,0;-12.5,3,0;-13,2.5,0;-.5,1,0;.5,1,0;-9,14.5,0;-9,15.5,0;-.5,2,0;.5,2,0;-10,14.5,0;-10,15.5,0;-.5,3,0;.5,3,0;-11,14.5,0;-11,15.5,0;0,4.5,0;.5,4,0;-12,14.5,0;-12,15.5,0;-1,3.5,0;-1,4.5,0;-13.5,15,0;-13,15.5,0;-2,3.5,0;-2,4.5,0;-12.5,14,0;-13.5,14,0;-3,3.5,0;-3,4.5,0;-12.5,13,0;-13.5,13,0;-4,4.5,0;-4,3.5,0;-12.5,12,0;-13.5,12,0;-5,4.5,0;-5,3.5,0;-12.5,11,0;-13.5,11,0;-6,4.5,0;-6,3.5,0;-12.5,10,0;-13.5,10,0;-7,4.5,0;-7,3.5,0;-12.5,9,0;-13.5,9,0;-8,4.5,0;-8,3.5,0;-12.5,8,0;-13.5,8,0;-9,4.5,0;-9,3.5,0;-12.5,7,0;-13.5,7,0;-10,4.5,0;-10,3.5,0;-12.5,6,0;-13.5,6,0;-11,4.5,0;-11,3.5,0;-12.5,5,0;-13.5,5,0;-12,4.5,0;-12,3.5,0;

Duplicates ChEBI184965

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184965.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184965.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184965.sdf

Formula	C₃₅H₇₄N
MW	508.98
InChIKey	VUHVIYBUEGOBMT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	110
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	109
Rotat_Bonds	31
Unbranched_Chain	17
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	15.71
logP	12.4155
PSA	0
MR	172.733
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.24171
PM7_Total_Energy_ev	-5481.78765
PM7_Electronic_Energy_ev	-62815.46793
PM7_Dipole_Debye	37.89857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12
PM7_LUMO_Energy_ev	-3.84
PM7_COSMO_Area_square_ang	645.97
PM7_COSMO_Volue_cubic_ang	834.35
PM7_Electron_Affinity_ev	3.84
PM7_Ionization_Energy_ev	12
PM7_Energy_Gap_ev	8.16
PM7_Global_Hardness_ev	4.08
PM7_Global_Softness_ev	0.24509803921568626
PM7_Chemical_Potential_ev	-7.92
PM7_Electronigativity_ev	7.92
PM7_Back_Donation_Energy_ev	-1.02
PM7_Electrophilicity_ev	7.687058823529412
OPENEYE_Name	heptadecyl-hexadecyl-dimethyl-ammonium
SMILES	CCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCC)(C)C
InChI	1/C35H74N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-35H2,1-4H3/q+1
InChI_3D	1S/C35H74N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-35H2,1-4H3/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/E:(3,4)/CRV:36+1/rA:110nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s3s4s34s35;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;/rC:;-8,15,0;-14,4,0;-13,3,0;0,1,0;-9,15,0;0,2,0;-10,15,0;0,3,0;-11,15,0;0,4,0;-12,15,0;-1,4,0;-13,15,0;-2,4,0;-13,14,0;-3,4,0;-13,13,0;-4,4,0;-13,12,0;-5,4,0;-13,11,0;-6,4,0;-13,10,0;-7,4,0;-13,9,0;-8,4,0;-13,8,0;-9,4,0;-13,7,0;-10,4,0;-13,6,0;-11,4,0;-13,5,0;-12,4,0;-13,4,0;.5,0,0;0,-.5,0;-.5,0,0;-8,15.5,0;-8,14.5,0;-7.5,15,0;-14,4.5,0;-14,3.5,0;-14.5,4,0;-13.5,3,0;-12.5,3,0;-13,2.5,0;-.5,1,0;.5,1,0;-9,14.5,0;-9,15.5,0;-.5,2,0;.5,2,0;-10,14.5,0;-10,15.5,0;-.5,3,0;.5,3,0;-11,14.5,0;-11,15.5,0;0,4.5,0;.5,4,0;-12,14.5,0;-12,15.5,0;-1,3.5,0;-1,4.5,0;-13.5,15,0;-13,15.5,0;-2,3.5,0;-2,4.5,0;-12.5,14,0;-13.5,14,0;-3,3.5,0;-3,4.5,0;-12.5,13,0;-13.5,13,0;-4,4.5,0;-4,3.5,0;-12.5,12,0;-13.5,12,0;-5,4.5,0;-5,3.5,0;-12.5,11,0;-13.5,11,0;-6,4.5,0;-6,3.5,0;-12.5,10,0;-13.5,10,0;-7,4.5,0;-7,3.5,0;-12.5,9,0;-13.5,9,0;-8,4.5,0;-8,3.5,0;-12.5,8,0;-13.5,8,0;-9,4.5,0;-9,3.5,0;-12.5,7,0;-13.5,7,0;-10,4.5,0;-10,3.5,0;-12.5,6,0;-13.5,6,0;-11,4.5,0;-11,3.5,0;-12.5,5,0;-13.5,5,0;-12,4.5,0;-12,3.5,0;
Duplicates	ChEBI184965
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184965.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184965.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184965.sdf