CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184463_s0_p0 (99176)

Formula C₃₃H₆₄NO₈P

MW 633.84

InChIKey KKYHRRVXUVMRJB-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 106

Rotat_Bonds 35

Unbranched_Chain 13

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 9.35

logP 9.4122

PSA 144.19

MR 177.544

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -514.91892

PM7_Total_Energy_ev -7647.02129

PM7_Electronic_Energy_ev -86403.62153

PM7_Dipole_Debye 4.35077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.642

PM7_LUMO_Energy_ev -0.339

PM7_COSMO_Area_square_ang 650.78

PM7_COSMO_Volue_cubic_ang 888.74

PM7_Electron_Affinity_ev 0.339

PM7_Ionization_Energy_ev 9.642

PM7_Energy_Gap_ev 9.303

PM7_Global_Hardness_ev 4.6515

PM7_Global_Softness_ev 0.21498441363001183

PM7_Chemical_Potential_ev -4.9905

PM7_Electronigativity_ev 4.9905

PM7_Back_Donation_Energy_ev -1.162875

PM7_Electrophilicity_ev 2.6771031118993873

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] tetradecanoate

SMILES C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCC

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

InChI 1/C33H64NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,31H,3-9,11,13-30,34H2,1-2H3,(H,37,38)/f/h37H

InChI_3D 1S/C33H64NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,31H,3-9,11,13-30,34H2,1-2H3,(H,37,38)/b12-10-/t31-/m1/s1

AuxInfo 1/1/N:6,5,12,11,17,13,21,7,24,1,26,2,28,8,27,14,25,18,23,22,19,20,15,16,9,10,29,30,31,32,33,3,4,34,35,36,37,38,39,41,42,40,43/E:(37,38)/F:6,5,12,11,17,13,21,7,24,1,26,2,28,8,27,14,25,18,23,22,19,20,15,16,9,10,29,30,31,32,33,3,4,34,35,36,38,37,39,41,42,40,43/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7s11;s8;s9;s10;s12;s14;s15;s16;s17;s18s20;s19;s21;s23;s24;s25;s26s27;;s29;;;s31s32;s29;d3;d4;;;s3s31;s4s33;s30;s32;d37s38s41s42;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;s34;s34;s38;/rC:;-.5,-.866,0;-10.866,.768,0;-8.5,-.866,0;-2,3.4641,0;-10.866,13.768,0;-.5,.866,0;-1.5,-.866,0;-10.866,1.768,0;-7.5,-.866,0;-1.5,2.5981,0;-10.866,12.768,0;-1,1.7321,0;-2.5,-.866,0;-10.866,2.768,0;-6.5,-.866,0;-10.866,11.768,0;-3.5,-.866,0;-10.866,3.768,0;-5.5,-.866,0;-10.866,10.768,0;-4.5,-.866,0;-10.866,4.768,0;-10.866,9.768,0;-10.866,5.768,0;-10.866,8.768,0;-10.866,6.768,0;-10.866,7.768,0;-7,-4.7321,0;-8,-4.732,0;-10,-.732,0;-10,-2.732,0;-10,-1.732,0;-6,-4.7321,0;-11.732,.268,0;-9,0,0;-10,-5.732,0;-11,-4.732,0;-10,.268,0;-9,-1.732,0;-9,-4.732,0;-10,-3.732,0;-10,-4.732,0;.5,0,0;-.25,-1.299,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-11.366,13.768,0;-10.366,13.768,0;-10.866,14.268,0;-.067,1.116,0;-.933,.616,0;-1.5,-1.366,0;-1.5,-.366,0;-11.366,1.768,0;-10.366,1.768,0;-7.5,-.366,0;-7.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-10.366,12.768,0;-11.366,12.768,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-1.366,0;-2.5,-.366,0;-11.366,2.768,0;-10.366,2.768,0;-6.5,-.366,0;-6.5,-1.366,0;-10.366,11.768,0;-11.366,11.768,0;-3.5,-1.366,0;-3.5,-.366,0;-11.366,3.768,0;-10.366,3.768,0;-5.5,-.366,0;-5.5,-1.366,0;-10.366,10.768,0;-11.366,10.768,0;-4.5,-1.366,0;-4.5,-.366,0;-11.366,4.768,0;-10.366,4.768,0;-10.366,9.768,0;-11.366,9.768,0;-11.366,5.768,0;-10.366,5.768,0;-10.366,8.768,0;-11.366,8.768,0;-11.366,6.768,0;-10.366,6.768,0;-10.366,7.768,0;-11.366,7.768,0;-7,-4.2321,0;-7,-5.2321,0;-8,-5.232,0;-8,-4.232,0;-10.5,-.732,0;-9.5,-.732,0;-9.5,-2.732,0;-10.5,-2.732,0;-10.5,-1.732,0;-5.75,-4.299,0;-5.75,-5.1651,0;-11.25,-5.1651,0;

Duplicates ChEBI184463_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184463_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184463_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184463_s0_p0.sdf

Formula	C₃₃H₆₄NO₈P
MW	633.84
InChIKey	KKYHRRVXUVMRJB-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	106
Rotat_Bonds	35
Unbranched_Chain	13
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	9.35
logP	9.4122
PSA	144.19
MR	177.544
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-514.91892
PM7_Total_Energy_ev	-7647.02129
PM7_Electronic_Energy_ev	-86403.62153
PM7_Dipole_Debye	4.35077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.642
PM7_LUMO_Energy_ev	-0.339
PM7_COSMO_Area_square_ang	650.78
PM7_COSMO_Volue_cubic_ang	888.74
PM7_Electron_Affinity_ev	0.339
PM7_Ionization_Energy_ev	9.642
PM7_Energy_Gap_ev	9.303
PM7_Global_Hardness_ev	4.6515
PM7_Global_Softness_ev	0.21498441363001183
PM7_Chemical_Potential_ev	-4.9905
PM7_Electronigativity_ev	4.9905
PM7_Back_Donation_Energy_ev	-1.162875
PM7_Electrophilicity_ev	2.6771031118993873
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] tetradecanoate
SMILES	C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCC)CO[P@](=O)(OCCN)O
InChI	1/C33H64NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,31H,3-9,11,13-30,34H2,1-2H3,(H,37,38)/f/h37H
InChI_3D	1S/C33H64NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,31H,3-9,11,13-30,34H2,1-2H3,(H,37,38)/b12-10-/t31-/m1/s1
AuxInfo	1/1/N:6,5,12,11,17,13,21,7,24,1,26,2,28,8,27,14,25,18,23,22,19,20,15,16,9,10,29,30,31,32,33,3,4,34,35,36,37,38,39,41,42,40,43/E:(37,38)/F:6,5,12,11,17,13,21,7,24,1,26,2,28,8,27,14,25,18,23,22,19,20,15,16,9,10,29,30,31,32,33,3,4,34,35,36,38,37,39,41,42,40,43/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7s11;s8;s9;s10;s12;s14;s15;s16;s17;s18s20;s19;s21;s23;s24;s25;s26s27;;s29;;;s31s32;s29;d3;d4;;;s3s31;s4s33;s30;s32;d37s38s41s42;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;s34;s34;s38;/rC:;-.5,-.866,0;-10.866,.768,0;-8.5,-.866,0;-2,3.4641,0;-10.866,13.768,0;-.5,.866,0;-1.5,-.866,0;-10.866,1.768,0;-7.5,-.866,0;-1.5,2.5981,0;-10.866,12.768,0;-1,1.7321,0;-2.5,-.866,0;-10.866,2.768,0;-6.5,-.866,0;-10.866,11.768,0;-3.5,-.866,0;-10.866,3.768,0;-5.5,-.866,0;-10.866,10.768,0;-4.5,-.866,0;-10.866,4.768,0;-10.866,9.768,0;-10.866,5.768,0;-10.866,8.768,0;-10.866,6.768,0;-10.866,7.768,0;-7,-4.7321,0;-8,-4.732,0;-10,-.732,0;-10,-2.732,0;-10,-1.732,0;-6,-4.7321,0;-11.732,.268,0;-9,0,0;-10,-5.732,0;-11,-4.732,0;-10,.268,0;-9,-1.732,0;-9,-4.732,0;-10,-3.732,0;-10,-4.732,0;.5,0,0;-.25,-1.299,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-11.366,13.768,0;-10.366,13.768,0;-10.866,14.268,0;-.067,1.116,0;-.933,.616,0;-1.5,-1.366,0;-1.5,-.366,0;-11.366,1.768,0;-10.366,1.768,0;-7.5,-.366,0;-7.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-10.366,12.768,0;-11.366,12.768,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-1.366,0;-2.5,-.366,0;-11.366,2.768,0;-10.366,2.768,0;-6.5,-.366,0;-6.5,-1.366,0;-10.366,11.768,0;-11.366,11.768,0;-3.5,-1.366,0;-3.5,-.366,0;-11.366,3.768,0;-10.366,3.768,0;-5.5,-.366,0;-5.5,-1.366,0;-10.366,10.768,0;-11.366,10.768,0;-4.5,-1.366,0;-4.5,-.366,0;-11.366,4.768,0;-10.366,4.768,0;-10.366,9.768,0;-11.366,9.768,0;-11.366,5.768,0;-10.366,5.768,0;-10.366,8.768,0;-11.366,8.768,0;-11.366,6.768,0;-10.366,6.768,0;-10.366,7.768,0;-11.366,7.768,0;-7,-4.2321,0;-7,-5.2321,0;-8,-5.232,0;-8,-4.232,0;-10.5,-.732,0;-9.5,-.732,0;-9.5,-2.732,0;-10.5,-2.732,0;-10.5,-1.732,0;-5.75,-4.299,0;-5.75,-5.1651,0;-11.25,-5.1651,0;
Duplicates	ChEBI184463_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184463_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184463_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184463_s0_p0.sdf