CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190555_s0 (104499)

Formula C₂₇H₅₄NO₄

MW 456.73

InChIKey SVJLJQBGUITFLI-RPGUROCRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 86

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 85

Rotat_Bonds 25

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 8.11

logP 7.1208

PSA 63.6

MR 137.334

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.22376

PM7_Total_Energy_ev -5409.0813

PM7_Electronic_Energy_ev -59575.07852

PM7_Dipole_Debye 19.71228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.449

PM7_LUMO_Energy_ev -4.147

PM7_COSMO_Area_square_ang 464.31

PM7_COSMO_Volue_cubic_ang 675.63

PM7_Electron_Affinity_ev 4.147

PM7_Ionization_Energy_ev 12.449

PM7_Energy_Gap_ev 8.302

PM7_Global_Hardness_ev 4.151

PM7_Global_Softness_ev 0.2409058058299205

PM7_Chemical_Potential_ev -8.298

PM7_Electronigativity_ev 8.298

PM7_Back_Donation_Energy_ev -1.03775

PM7_Electrophilicity_ev 8.294001927246446

OPENEYE_Name [(2~{R})-3-carboxy-2-icosanoyloxy-propyl]-trimethyl-ammonium

SMILES C(=O)(CC(C[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O

InChI 1/C27H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h25H,5-24H2,1-4H3/p+1/fC27H54NO4/h29H/q+1

InChI_3D 1S/C27H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h25H,5-24H2,1-4H3/p+1/t25-/m1/s1

AuxInfo 1/1/N:3,4,5,6,9,11,13,15,17,19,21,23,25,24,22,20,18,16,14,12,10,8,7,26,27,1,2,28,29,31,30,32/E:(2,3,4)(29,30)/F:3,4,5,6,9,11,13,15,17,19,21,23,25,24,22,20,18,16,14,12,10,8,7,26,27,1,2,28,31,29,30,32/E:(2,3,4)/CRV:28+1,30-1/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;;s7s26;s4s5s6s26;d1;d2;s1;s2s27;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;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s31;/rC:;-1.134,-2.2321,0;-10.634,-18.6865,0;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;-1.634,-3.0981,0;-10.134,-17.8205,0;-2.134,-3.9641,0;-9.634,-16.9545,0;-2.634,-4.8301,0;-9.134,-16.0885,0;-3.134,-5.6962,0;-8.634,-15.2224,0;-3.634,-6.5622,0;-8.134,-14.3564,0;-4.134,-7.4282,0;-7.634,-13.4904,0;-4.634,-8.2942,0;-7.134,-12.6244,0;-5.134,-9.1603,0;-6.634,-11.7583,0;-5.634,-10.0263,0;-6.134,-10.8923,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;1,0,0;-1.634,-1.366,0;-.5,.866,0;-.134,-2.2321,0;-10.201,-18.9365,0;-11.067,-18.4365,0;-10.884,-19.1196,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;3.0311,-1.75,0;2.1651,-1.25,0;2.8481,-1.067,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;-.933,-.616,0;-.75,-1.299,0;-2.067,-2.8481,0;-1.201,-3.3481,0;-10.567,-17.5705,0;-9.701,-18.0705,0;-2.567,-3.7141,0;-1.701,-4.2141,0;-10.067,-16.7045,0;-9.201,-17.2045,0;-3.067,-4.5801,0;-2.201,-5.0801,0;-9.567,-15.8385,0;-8.701,-16.3385,0;-3.567,-5.4462,0;-2.701,-5.9462,0;-9.067,-14.9724,0;-8.201,-15.4724,0;-4.067,-6.3122,0;-3.201,-6.8122,0;-8.567,-14.1064,0;-7.701,-14.6064,0;-4.567,-7.1782,0;-3.701,-7.6782,0;-8.067,-13.2404,0;-7.201,-13.7404,0;-4.201,-8.5442,0;-5.067,-8.0442,0;-7.567,-12.3744,0;-6.701,-12.8744,0;-4.701,-9.4103,0;-5.567,-8.9103,0;-7.067,-11.5083,0;-6.201,-12.0083,0;-5.201,-10.2763,0;-6.067,-9.7763,0;-6.567,-10.6423,0;-5.701,-11.1423,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;-.25,1.299,0;

Duplicates ChEBI190555_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190555_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190555_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190555_s0.sdf

Formula	C₂₇H₅₄NO₄
MW	456.73
InChIKey	SVJLJQBGUITFLI-RPGUROCRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	86
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	85
Rotat_Bonds	25
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	8.11
logP	7.1208
PSA	63.6
MR	137.334
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.22376
PM7_Total_Energy_ev	-5409.0813
PM7_Electronic_Energy_ev	-59575.07852
PM7_Dipole_Debye	19.71228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.449
PM7_LUMO_Energy_ev	-4.147
PM7_COSMO_Area_square_ang	464.31
PM7_COSMO_Volue_cubic_ang	675.63
PM7_Electron_Affinity_ev	4.147
PM7_Ionization_Energy_ev	12.449
PM7_Energy_Gap_ev	8.302
PM7_Global_Hardness_ev	4.151
PM7_Global_Softness_ev	0.2409058058299205
PM7_Chemical_Potential_ev	-8.298
PM7_Electronigativity_ev	8.298
PM7_Back_Donation_Energy_ev	-1.03775
PM7_Electrophilicity_ev	8.294001927246446
OPENEYE_Name	[(2~{R})-3-carboxy-2-icosanoyloxy-propyl]-trimethyl-ammonium
SMILES	C(=O)(CC(C[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C27H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h25H,5-24H2,1-4H3/p+1/fC27H54NO4/h29H/q+1
InChI_3D	1S/C27H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h25H,5-24H2,1-4H3/p+1/t25-/m1/s1
AuxInfo	1/1/N:3,4,5,6,9,11,13,15,17,19,21,23,25,24,22,20,18,16,14,12,10,8,7,26,27,1,2,28,29,31,30,32/E:(2,3,4)(29,30)/F:3,4,5,6,9,11,13,15,17,19,21,23,25,24,22,20,18,16,14,12,10,8,7,26,27,1,2,28,31,29,30,32/E:(2,3,4)/CRV:28+1,30-1/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;;s7s26;s4s5s6s26;d1;d2;s1;s2s27;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;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s31;/rC:;-1.134,-2.2321,0;-10.634,-18.6865,0;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;-1.634,-3.0981,0;-10.134,-17.8205,0;-2.134,-3.9641,0;-9.634,-16.9545,0;-2.634,-4.8301,0;-9.134,-16.0885,0;-3.134,-5.6962,0;-8.634,-15.2224,0;-3.634,-6.5622,0;-8.134,-14.3564,0;-4.134,-7.4282,0;-7.634,-13.4904,0;-4.634,-8.2942,0;-7.134,-12.6244,0;-5.134,-9.1603,0;-6.634,-11.7583,0;-5.634,-10.0263,0;-6.134,-10.8923,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;1,0,0;-1.634,-1.366,0;-.5,.866,0;-.134,-2.2321,0;-10.201,-18.9365,0;-11.067,-18.4365,0;-10.884,-19.1196,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;3.0311,-1.75,0;2.1651,-1.25,0;2.8481,-1.067,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;-.933,-.616,0;-.75,-1.299,0;-2.067,-2.8481,0;-1.201,-3.3481,0;-10.567,-17.5705,0;-9.701,-18.0705,0;-2.567,-3.7141,0;-1.701,-4.2141,0;-10.067,-16.7045,0;-9.201,-17.2045,0;-3.067,-4.5801,0;-2.201,-5.0801,0;-9.567,-15.8385,0;-8.701,-16.3385,0;-3.567,-5.4462,0;-2.701,-5.9462,0;-9.067,-14.9724,0;-8.201,-15.4724,0;-4.067,-6.3122,0;-3.201,-6.8122,0;-8.567,-14.1064,0;-7.701,-14.6064,0;-4.567,-7.1782,0;-3.701,-7.6782,0;-8.067,-13.2404,0;-7.201,-13.7404,0;-4.201,-8.5442,0;-5.067,-8.0442,0;-7.567,-12.3744,0;-6.701,-12.8744,0;-4.701,-9.4103,0;-5.567,-8.9103,0;-7.067,-11.5083,0;-6.201,-12.0083,0;-5.201,-10.2763,0;-6.067,-9.7763,0;-6.567,-10.6423,0;-5.701,-11.1423,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;-.25,1.299,0;
Duplicates	ChEBI190555_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190555_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190555_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190555_s0.sdf