CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178296_s0_p0 (94428)

Formula C₃₆H₇₀NO₈P

MW 675.92

InChIKey IBNVPQNXFDTSKS-JGQOHXQGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 115

Rotat_Bonds 38

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 10.83

logP 10.5825

PSA 144.19

MR 191.965

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -532.45733

PM7_Total_Energy_ev -8096.89016

PM7_Electronic_Energy_ev -99260.59112

PM7_Dipole_Debye 3.10575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.576

PM7_LUMO_Energy_ev -0.403

PM7_COSMO_Area_square_ang 682.72

PM7_COSMO_Volue_cubic_ang 966.44

PM7_Electron_Affinity_ev 0.403

PM7_Ionization_Energy_ev 9.576

PM7_Energy_Gap_ev 9.173

PM7_Global_Hardness_ev 4.5865

PM7_Global_Softness_ev 0.21803117845851958

PM7_Chemical_Potential_ev -4.9895

PM7_Electronigativity_ev 4.9895

PM7_Back_Donation_Energy_ev -1.146625

PM7_Electrophilicity_ev 2.713955112831135

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-dodecanoyloxy-ethyl] (~{Z})-nonadec-9-enoate

SMILES C(=CCCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCCN

Canonical_SMILES CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCCC)CO[P@](=O)(OCCN)O

InChI 1/C36H70NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37)32-42-35(38)28-26-24-22-20-12-10-8-6-4-2/h16-17,34H,3-15,18-33,37H2,1-2H3,(H,40,41)/f/h40H

InChI_3D 1S/C36H70NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37)32-42-35(38)28-26-24-22-20-12-10-8-6-4-2/h16-17,34H,3-15,18-33,37H2,1-2H3,(H,40,41)/b17-16-/t34-/m1/s1

AuxInfo 1/1/N:5,6,11,12,17,18,23,24,28,29,26,31,20,14,8,2,1,7,13,30,19,27,25,21,22,15,16,9,10,32,33,34,35,36,3,4,37,38,39,40,41,42,44,45,43,46/E:(40,41)/F:5,6,11,12,17,18,23,24,28,29,26,31,20,14,8,2,1,7,13,30,19,27,25,21,22,15,16,9,10,32,33,34,35,36,3,4,37,38,39,41,40,42,44,45,43,46/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s22;s20;s21;s23s26;s24;s27;s29s30;;s32;;;s34s35;s32;d3;d4;;;s3s34;s4s36;s33;s35;d40s41s44s45;s1;s2;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s37;s41;/rC:;-.5,-.866,0;-3.7679,9.7942,0;-4,6.9282,0;4,-8.6603,0;5.7583,15.2942,0;-.5,.866,0;0,-1.7321,0;-2.9019,10.2942,0;-3.5,6.0622,0;3.5,-7.7942,0;4.8923,14.7942,0;-1,1.7321,0;.5,-2.5981,0;-2.0359,10.7942,0;-3,5.1962,0;3,-6.9282,0;4.0263,14.2942,0;-1.5,2.5981,0;1,-3.4641,0;-1.1699,11.2942,0;-2.5,4.3301,0;2.5,-6.0622,0;3.1603,13.7942,0;-2,3.4641,0;1.5,-4.3301,0;-.3038,11.7942,0;2,-5.1962,0;2.2942,13.2942,0;.5622,12.2942,0;1.4282,12.7942,0;-6.5981,3.6962,0;-7.0981,4.5622,0;-4.634,8.2942,0;-6.366,7.2942,0;-5.5,7.7942,0;-6.0981,2.8301,0;-4.634,10.2942,0;-3.5,7.7942,0;-8.9641,5.7942,0;-8.5981,7.1603,0;-3.7679,8.7942,0;-5,6.9282,0;-7.5981,5.4282,0;-7.232,6.7942,0;-8.0981,6.2942,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;5.5083,15.7272,0;6.0083,14.8612,0;6.1913,15.5442,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.1519,10.7272,0;-2.6519,9.8612,0;-3.067,6.3122,0;-3.933,5.8122,0;3.067,-8.0442,0;3.933,-7.5442,0;5.1423,14.3612,0;4.6423,15.2272,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.2859,11.2272,0;-1.7859,10.3612,0;-2.567,5.4462,0;-3.433,4.9462,0;2.567,-7.1782,0;3.433,-6.6782,0;4.2763,13.8612,0;3.7763,14.7272,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-1.4199,11.7272,0;-.9199,10.8612,0;-2.067,4.5801,0;-2.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;3.4103,13.3612,0;2.9103,14.2272,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-.5538,12.2272,0;-.0538,11.3612,0;1.567,-5.4462,0;2.433,-4.9462,0;2.5442,12.8612,0;2.0442,13.7272,0;.3122,12.7272,0;.8122,11.8612,0;1.6782,12.3612,0;1.1782,13.2272,0;-7.0311,3.4462,0;-6.1651,3.9462,0;-7.5311,4.3122,0;-6.6651,4.8122,0;-4.884,8.7272,0;-4.384,7.8612,0;-6.116,6.8612,0;-6.616,7.7272,0;-5.75,8.2272,0;-6.3481,2.3971,0;-5.5981,2.8301,0;-9.0981,7.1603,0;

Duplicates ChEBI178296_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178296_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178296_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178296_s0_p0.sdf

Formula	C₃₆H₇₀NO₈P
MW	675.92
InChIKey	IBNVPQNXFDTSKS-JGQOHXQGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	115
Rotat_Bonds	38
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	10.83
logP	10.5825
PSA	144.19
MR	191.965
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-532.45733
PM7_Total_Energy_ev	-8096.89016
PM7_Electronic_Energy_ev	-99260.59112
PM7_Dipole_Debye	3.10575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.576
PM7_LUMO_Energy_ev	-0.403
PM7_COSMO_Area_square_ang	682.72
PM7_COSMO_Volue_cubic_ang	966.44
PM7_Electron_Affinity_ev	0.403
PM7_Ionization_Energy_ev	9.576
PM7_Energy_Gap_ev	9.173
PM7_Global_Hardness_ev	4.5865
PM7_Global_Softness_ev	0.21803117845851958
PM7_Chemical_Potential_ev	-4.9895
PM7_Electronigativity_ev	4.9895
PM7_Back_Donation_Energy_ev	-1.146625
PM7_Electrophilicity_ev	2.713955112831135
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-dodecanoyloxy-ethyl] (~{Z})-nonadec-9-enoate
SMILES	C(=CCCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCCN
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCCC)CO[P@](=O)(OCCN)O
InChI	1/C36H70NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37)32-42-35(38)28-26-24-22-20-12-10-8-6-4-2/h16-17,34H,3-15,18-33,37H2,1-2H3,(H,40,41)/f/h40H
InChI_3D	1S/C36H70NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37)32-42-35(38)28-26-24-22-20-12-10-8-6-4-2/h16-17,34H,3-15,18-33,37H2,1-2H3,(H,40,41)/b17-16-/t34-/m1/s1
AuxInfo	1/1/N:5,6,11,12,17,18,23,24,28,29,26,31,20,14,8,2,1,7,13,30,19,27,25,21,22,15,16,9,10,32,33,34,35,36,3,4,37,38,39,40,41,42,44,45,43,46/E:(40,41)/F:5,6,11,12,17,18,23,24,28,29,26,31,20,14,8,2,1,7,13,30,19,27,25,21,22,15,16,9,10,32,33,34,35,36,3,4,37,38,39,41,40,42,44,45,43,46/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s22;s20;s21;s23s26;s24;s27;s29s30;;s32;;;s34s35;s32;d3;d4;;;s3s34;s4s36;s33;s35;d40s41s44s45;s1;s2;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s37;s41;/rC:;-.5,-.866,0;-3.7679,9.7942,0;-4,6.9282,0;4,-8.6603,0;5.7583,15.2942,0;-.5,.866,0;0,-1.7321,0;-2.9019,10.2942,0;-3.5,6.0622,0;3.5,-7.7942,0;4.8923,14.7942,0;-1,1.7321,0;.5,-2.5981,0;-2.0359,10.7942,0;-3,5.1962,0;3,-6.9282,0;4.0263,14.2942,0;-1.5,2.5981,0;1,-3.4641,0;-1.1699,11.2942,0;-2.5,4.3301,0;2.5,-6.0622,0;3.1603,13.7942,0;-2,3.4641,0;1.5,-4.3301,0;-.3038,11.7942,0;2,-5.1962,0;2.2942,13.2942,0;.5622,12.2942,0;1.4282,12.7942,0;-6.5981,3.6962,0;-7.0981,4.5622,0;-4.634,8.2942,0;-6.366,7.2942,0;-5.5,7.7942,0;-6.0981,2.8301,0;-4.634,10.2942,0;-3.5,7.7942,0;-8.9641,5.7942,0;-8.5981,7.1603,0;-3.7679,8.7942,0;-5,6.9282,0;-7.5981,5.4282,0;-7.232,6.7942,0;-8.0981,6.2942,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;5.5083,15.7272,0;6.0083,14.8612,0;6.1913,15.5442,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.1519,10.7272,0;-2.6519,9.8612,0;-3.067,6.3122,0;-3.933,5.8122,0;3.067,-8.0442,0;3.933,-7.5442,0;5.1423,14.3612,0;4.6423,15.2272,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.2859,11.2272,0;-1.7859,10.3612,0;-2.567,5.4462,0;-3.433,4.9462,0;2.567,-7.1782,0;3.433,-6.6782,0;4.2763,13.8612,0;3.7763,14.7272,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-1.4199,11.7272,0;-.9199,10.8612,0;-2.067,4.5801,0;-2.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;3.4103,13.3612,0;2.9103,14.2272,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-.5538,12.2272,0;-.0538,11.3612,0;1.567,-5.4462,0;2.433,-4.9462,0;2.5442,12.8612,0;2.0442,13.7272,0;.3122,12.7272,0;.8122,11.8612,0;1.6782,12.3612,0;1.1782,13.2272,0;-7.0311,3.4462,0;-6.1651,3.9462,0;-7.5311,4.3122,0;-6.6651,4.8122,0;-4.884,8.7272,0;-4.384,7.8612,0;-6.116,6.8612,0;-6.616,7.7272,0;-5.75,8.2272,0;-6.3481,2.3971,0;-5.5981,2.8301,0;-9.0981,7.1603,0;
Duplicates	ChEBI178296_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178296_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178296_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178296_s0_p0.sdf