CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178686 (94797)

Formula C₂₁H₄₄NO₂

MW 342.58

InChIKey XOKJULOVXVISRP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 67

Rotat_Bonds 18

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.87

logP 4.6717

PSA 40.46

MR 107.285

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.94386

PM7_Total_Energy_ev -3944.7976

PM7_Electronic_Energy_ev -37247.51645

PM7_Dipole_Debye 11.73032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.947

PM7_LUMO_Energy_ev -3.741

PM7_COSMO_Area_square_ang 398.24

PM7_COSMO_Volue_cubic_ang 525.13

PM7_Electron_Affinity_ev 3.741

PM7_Ionization_Energy_ev 12.947

PM7_Energy_Gap_ev 9.206

PM7_Global_Hardness_ev 4.603

PM7_Global_Softness_ev 0.21724961981316532

PM7_Chemical_Potential_ev -8.344

PM7_Electronigativity_ev 8.344

PM7_Back_Donation_Energy_ev -1.15075

PM7_Electrophilicity_ev 7.5627130132522264

OPENEYE_Name [(~{E},1~{S},2~{R})-2-hydroxy-1-(hydroxymethyl)heptadec-3-enyl]-trimethyl-ammonium

SMILES C(=CC(C(CO)[N+](C)(C)C)O)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC/C=C/[C@H]([C@@H]([N+](C)(C)C)CO)O

InChI 1/C21H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)20(19-23)22(2,3)4/h17-18,20-21,23-24H,5-16,19H2,1-4H3/q+1

InChI_3D 1S/C21H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)20(19-23)22(2,3)4/h17-18,20-21,23-24H,5-16,19H2,1-4H3/q+1/b18-17+/t20-,21+/m0/s1

AuxInfo 1/0/N:3,4,5,6,8,10,12,14,16,18,17,15,13,11,9,7,1,2,19,21,20,22,23,24/E:(2,3,4)/CRV:22+1/rA:68cCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;;s2;s19s20;s4s5s6s21;s19;s20;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;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;s21;s23;s24;/rC:;-.5,-.866,0;-6.5,11.2583,0;-4.5,-.866,0;-3.5,.134,0;-3.5,-1.866,0;-.5,.866,0;-6,10.3923,0;-1,1.7321,0;-5.5,9.5263,0;-1.5,2.5981,0;-5,8.6603,0;-2,3.4641,0;-4.5,7.7942,0;-2.5,4.3301,0;-4,6.9282,0;-3,5.1962,0;-3.5,6.0622,0;-2.5,.134,0;-1.5,-.866,0;-2.5,-.866,0;-3.5,-.866,0;-2.5,1.134,0;-1.5,-1.866,0;.5,0,0;-.25,-1.299,0;-6.067,11.5083,0;-6.933,11.0083,0;-6.75,11.6913,0;-4.5,-1.366,0;-4.5,-.366,0;-5,-.866,0;-4,.134,0;-3.5,.634,0;-3,.134,0;-3,-1.866,0;-4,-1.866,0;-3.5,-2.366,0;-.067,1.116,0;-.933,.616,0;-6.433,10.1423,0;-5.567,10.6423,0;-.567,1.9821,0;-1.433,1.4821,0;-5.933,9.2763,0;-5.067,9.7763,0;-1.067,2.8481,0;-1.933,2.3481,0;-5.433,8.4103,0;-4.567,8.9103,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.933,7.5442,0;-4.067,8.0442,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.433,6.6782,0;-3.567,7.1782,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.933,5.8122,0;-3.067,6.3122,0;-2,.134,0;-3,.134,0;-1.5,-.366,0;-2.5,-1.366,0;-2.933,1.384,0;-1.067,-2.116,0;

Duplicates ChEBI178686

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178686.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178686.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178686.sdf

Formula	C₂₁H₄₄NO₂
MW	342.58
InChIKey	XOKJULOVXVISRP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	67
Rotat_Bonds	18
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.87
logP	4.6717
PSA	40.46
MR	107.285
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.94386
PM7_Total_Energy_ev	-3944.7976
PM7_Electronic_Energy_ev	-37247.51645
PM7_Dipole_Debye	11.73032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.947
PM7_LUMO_Energy_ev	-3.741
PM7_COSMO_Area_square_ang	398.24
PM7_COSMO_Volue_cubic_ang	525.13
PM7_Electron_Affinity_ev	3.741
PM7_Ionization_Energy_ev	12.947
PM7_Energy_Gap_ev	9.206
PM7_Global_Hardness_ev	4.603
PM7_Global_Softness_ev	0.21724961981316532
PM7_Chemical_Potential_ev	-8.344
PM7_Electronigativity_ev	8.344
PM7_Back_Donation_Energy_ev	-1.15075
PM7_Electrophilicity_ev	7.5627130132522264
OPENEYE_Name	[(~{E},1~{S},2~{R})-2-hydroxy-1-(hydroxymethyl)heptadec-3-enyl]-trimethyl-ammonium
SMILES	C(=CC(C(CO)[N+](C)(C)C)O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC/C=C/[C@H]([C@@H]([N+](C)(C)C)CO)O
InChI	1/C21H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)20(19-23)22(2,3)4/h17-18,20-21,23-24H,5-16,19H2,1-4H3/q+1
InChI_3D	1S/C21H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)20(19-23)22(2,3)4/h17-18,20-21,23-24H,5-16,19H2,1-4H3/q+1/b18-17+/t20-,21+/m0/s1
AuxInfo	1/0/N:3,4,5,6,8,10,12,14,16,18,17,15,13,11,9,7,1,2,19,21,20,22,23,24/E:(2,3,4)/CRV:22+1/rA:68cCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;;s2;s19s20;s4s5s6s21;s19;s20;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;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;s21;s23;s24;/rC:;-.5,-.866,0;-6.5,11.2583,0;-4.5,-.866,0;-3.5,.134,0;-3.5,-1.866,0;-.5,.866,0;-6,10.3923,0;-1,1.7321,0;-5.5,9.5263,0;-1.5,2.5981,0;-5,8.6603,0;-2,3.4641,0;-4.5,7.7942,0;-2.5,4.3301,0;-4,6.9282,0;-3,5.1962,0;-3.5,6.0622,0;-2.5,.134,0;-1.5,-.866,0;-2.5,-.866,0;-3.5,-.866,0;-2.5,1.134,0;-1.5,-1.866,0;.5,0,0;-.25,-1.299,0;-6.067,11.5083,0;-6.933,11.0083,0;-6.75,11.6913,0;-4.5,-1.366,0;-4.5,-.366,0;-5,-.866,0;-4,.134,0;-3.5,.634,0;-3,.134,0;-3,-1.866,0;-4,-1.866,0;-3.5,-2.366,0;-.067,1.116,0;-.933,.616,0;-6.433,10.1423,0;-5.567,10.6423,0;-.567,1.9821,0;-1.433,1.4821,0;-5.933,9.2763,0;-5.067,9.7763,0;-1.067,2.8481,0;-1.933,2.3481,0;-5.433,8.4103,0;-4.567,8.9103,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.933,7.5442,0;-4.067,8.0442,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.433,6.6782,0;-3.567,7.1782,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.933,5.8122,0;-3.067,6.3122,0;-2,.134,0;-3,.134,0;-1.5,-.366,0;-2.5,-1.366,0;-2.933,1.384,0;-1.067,-2.116,0;
Duplicates	ChEBI178686
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178686.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178686.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178686.sdf