CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190958_s0 (104830)

Formula C₃₆H₇₃NO₈P

MW 678.95

InChIKey OVRJLLUJKRFEBG-ZMXDDRMFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 119

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 118

Rotat_Bonds 37

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 11.44

logP 9.6834

PSA 118.17

MR 192.106

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -407.46398

PM7_Total_Energy_ev -8131.49017

PM7_Electronic_Energy_ev -97483.46959

PM7_Dipole_Debye 18.33723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.296

PM7_LUMO_Energy_ev -4.03

PM7_COSMO_Area_square_ang 691.86

PM7_COSMO_Volue_cubic_ang 969.12

PM7_Electron_Affinity_ev 4.03

PM7_Ionization_Energy_ev 12.296

PM7_Energy_Gap_ev 8.266

PM7_Global_Hardness_ev 4.133

PM7_Global_Softness_ev 0.24195499637067505

PM7_Chemical_Potential_ev -8.163

PM7_Electronigativity_ev 8.163

PM7_Back_Donation_Energy_ev -1.03325

PM7_Electrophilicity_ev 8.061283450278248

OPENEYE_Name 2-[[(2~{R})-2-dodecanoyloxy-3-hexadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium

SMILES C(=O)(CCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O

InChI 1/C36H72NO8P/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-20-15-13-11-9-7-2/h34H,6-33H2,1-5H3/p+1/fC36H73NO8P/h40H/q+1

InChI_3D 1S/C36H72NO8P/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-20-15-13-11-9-7-2/h34H,6-33H2,1-5H3/p+1/t34-/m1/s1

AuxInfo 1/1/N:4,3,5,6,7,11,10,15,14,19,18,23,22,27,26,29,31,30,28,25,24,20,21,16,17,12,13,8,9,32,33,34,35,36,1,2,37,38,39,40,41,42,44,45,43,46/E:(3,4,5)(40,41)/F:4,3,5,6,7,11,10,15,14,19,18,23,22,27,26,29,31,30,28,25,24,20,21,16,17,12,13,8,9,32,33,34,35,36,1,2,37,38,39,41,40,42,44,45,43,46/E:(3,4,5)/CRV:37+1,41-1/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s25;s23;s24;s27;s28;s29s30;;s32;;;s34s35;s5s6s7s32;d1;d2;;;s1s34;s2s36;s33;s35;d40s41s44s45;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;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;s41;/rC:;-1.634,2.366,0;-1.634,13.366,0;-7.5,-12.9904,0;-5.5,-4.134,0;-4.5,-3.134,0;-6.5,-3.134,0;-.5,-.866,0;-1.634,3.366,0;-1.634,12.366,0;-7,-12.1244,0;-1,-1.7321,0;-1.634,4.366,0;-1.634,11.366,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-1.634,5.366,0;-1.634,10.366,0;-6,-10.3923,0;-2,-3.4641,0;-1.634,6.366,0;-1.634,9.366,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-1.634,7.366,0;-1.634,8.366,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;-5.5,-2.134,0;-5.5,-1.134,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-5.5,-3.134,0;1,0,0;-.7679,1.866,0;-6.5,.866,0;-5.5,1.866,0;-.5,.866,0;-2.5,1.866,0;-5.5,-.134,0;-4.5,.866,0;-5.5,.866,0;-1.134,13.366,0;-2.134,13.366,0;-1.634,13.866,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-6,-4.134,0;-5,-4.134,0;-5.5,-4.634,0;-4.5,-3.634,0;-4.5,-2.634,0;-4,-3.134,0;-6.5,-2.634,0;-6.5,-3.634,0;-7,-3.134,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-2.134,12.366,0;-1.134,12.366,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-2.134,11.366,0;-1.134,11.366,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.134,5.366,0;-2.134,5.366,0;-2.134,10.366,0;-1.134,10.366,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.134,6.366,0;-2.134,6.366,0;-2.134,9.366,0;-1.134,9.366,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.134,7.366,0;-2.134,7.366,0;-2.134,8.366,0;-1.134,8.366,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-6,-2.134,0;-5,-2.134,0;-5,-1.134,0;-6,-1.134,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-5.933,2.116,0;

Duplicates ChEBI190958_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190958_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190958_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190958_s0.sdf

Formula	C₃₆H₇₃NO₈P
MW	678.95
InChIKey	OVRJLLUJKRFEBG-ZMXDDRMFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	119
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	118
Rotat_Bonds	37
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	11.44
logP	9.6834
PSA	118.17
MR	192.106
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-407.46398
PM7_Total_Energy_ev	-8131.49017
PM7_Electronic_Energy_ev	-97483.46959
PM7_Dipole_Debye	18.33723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.296
PM7_LUMO_Energy_ev	-4.03
PM7_COSMO_Area_square_ang	691.86
PM7_COSMO_Volue_cubic_ang	969.12
PM7_Electron_Affinity_ev	4.03
PM7_Ionization_Energy_ev	12.296
PM7_Energy_Gap_ev	8.266
PM7_Global_Hardness_ev	4.133
PM7_Global_Softness_ev	0.24195499637067505
PM7_Chemical_Potential_ev	-8.163
PM7_Electronigativity_ev	8.163
PM7_Back_Donation_Energy_ev	-1.03325
PM7_Electrophilicity_ev	8.061283450278248
OPENEYE_Name	2-[[(2~{R})-2-dodecanoyloxy-3-hexadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium
SMILES	C(=O)(CCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C36H72NO8P/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-20-15-13-11-9-7-2/h34H,6-33H2,1-5H3/p+1/fC36H73NO8P/h40H/q+1
InChI_3D	1S/C36H72NO8P/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-20-15-13-11-9-7-2/h34H,6-33H2,1-5H3/p+1/t34-/m1/s1
AuxInfo	1/1/N:4,3,5,6,7,11,10,15,14,19,18,23,22,27,26,29,31,30,28,25,24,20,21,16,17,12,13,8,9,32,33,34,35,36,1,2,37,38,39,40,41,42,44,45,43,46/E:(3,4,5)(40,41)/F:4,3,5,6,7,11,10,15,14,19,18,23,22,27,26,29,31,30,28,25,24,20,21,16,17,12,13,8,9,32,33,34,35,36,1,2,37,38,39,41,40,42,44,45,43,46/E:(3,4,5)/CRV:37+1,41-1/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s25;s23;s24;s27;s28;s29s30;;s32;;;s34s35;s5s6s7s32;d1;d2;;;s1s34;s2s36;s33;s35;d40s41s44s45;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;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;s41;/rC:;-1.634,2.366,0;-1.634,13.366,0;-7.5,-12.9904,0;-5.5,-4.134,0;-4.5,-3.134,0;-6.5,-3.134,0;-.5,-.866,0;-1.634,3.366,0;-1.634,12.366,0;-7,-12.1244,0;-1,-1.7321,0;-1.634,4.366,0;-1.634,11.366,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-1.634,5.366,0;-1.634,10.366,0;-6,-10.3923,0;-2,-3.4641,0;-1.634,6.366,0;-1.634,9.366,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-1.634,7.366,0;-1.634,8.366,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;-5.5,-2.134,0;-5.5,-1.134,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-5.5,-3.134,0;1,0,0;-.7679,1.866,0;-6.5,.866,0;-5.5,1.866,0;-.5,.866,0;-2.5,1.866,0;-5.5,-.134,0;-4.5,.866,0;-5.5,.866,0;-1.134,13.366,0;-2.134,13.366,0;-1.634,13.866,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-6,-4.134,0;-5,-4.134,0;-5.5,-4.634,0;-4.5,-3.634,0;-4.5,-2.634,0;-4,-3.134,0;-6.5,-2.634,0;-6.5,-3.634,0;-7,-3.134,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-2.134,12.366,0;-1.134,12.366,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-2.134,11.366,0;-1.134,11.366,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.134,5.366,0;-2.134,5.366,0;-2.134,10.366,0;-1.134,10.366,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.134,6.366,0;-2.134,6.366,0;-2.134,9.366,0;-1.134,9.366,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.134,7.366,0;-2.134,7.366,0;-2.134,8.366,0;-1.134,8.366,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-6,-2.134,0;-5,-2.134,0;-5,-1.134,0;-6,-1.134,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-5.933,2.116,0;
Duplicates	ChEBI190958_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190958_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190958_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190958_s0.sdf