CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179091_s0 (95137)

Formula C₃₉H₇₄NO₈P

MW 715.99

InChIKey JVMHAQHHACJBGM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 123

Rotat_Bonds 38

Unbranched_Chain 16

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 10.54

logP 10.4057

PSA 118.17

MR 205.579

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -475.6331

PM7_Total_Energy_ev -8517.10752

PM7_Electronic_Energy_ev -100776.19917

PM7_Dipole_Debye 19.92914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.102

PM7_LUMO_Energy_ev -0.944

PM7_COSMO_Area_square_ang 745.31

PM7_COSMO_Volue_cubic_ang 1079.31

PM7_Electron_Affinity_ev 0.944

PM7_Ionization_Energy_ev 8.102

PM7_Energy_Gap_ev 7.158

PM7_Global_Hardness_ev 3.579

PM7_Global_Softness_ev 0.2794076557697681

PM7_Chemical_Potential_ev -4.523

PM7_Electronigativity_ev 4.523

PM7_Back_Donation_Energy_ev -0.89475

PM7_Electrophilicity_ev 2.857995110366024

OPENEYE_Name [(2~{R})-3-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-2-tetradecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCC/C=CC/C=CCCCC

InChI 1/C39H74NO8P/c1-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-24-21-17-15-13-11-9-7-2/h12,14,18-19,37H,6-11,13,15-17,20-36H2,1-5H3

InChI_3D 1S/C39H74NO8P/c1-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-24-21-17-15-13-11-9-7-2/h12,14,18-19,37H,6-11,13,15-17,20-36H2,1-5H3/p+1/b14-12-,19-18-/t37-/m1/s1

AuxInfo 1/0/N:7,8,9,10,11,17,18,19,23,13,27,3,30,1,32,12,34,2,4,14,33,20,24,31,28,29,25,26,21,22,15,16,35,36,37,38,39,5,6,40,42,43,41,44,45,47,48,46,49/E:(3,4,5)(43,44)/CRV:40+1,43-1/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s13s17;s14;s15;s16;s18;s20;s21;s22;s23;s24s25;s26;s27;s29;s30;s31;s32s33;;s35;;;s37s38;s9s10s11s35;;d5;d6;;s5s37;s6s39;s36;s38;s41d44s47s48;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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;s36;s37;s37;s38;s38;s39;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;7.5,2.5981,0;10.866,1.9641,0;1.5,-4.3301,0;10.866,-11.0359,0;18,3.4641,0;17,4.4641,0;17,2.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;6.5,2.5981,0;10.866,.9641,0;1,-3.4641,0;10.866,-10.0359,0;.5,-2.5981,0;1.5,2.5981,0;5.5,2.5981,0;10.866,-.0359,0;10.866,-9.0359,0;2.5,2.5981,0;4.5,2.5981,0;10.866,-1.0359,0;10.866,-8.0359,0;3.5,2.5981,0;10.866,-2.0359,0;10.866,-7.0359,0;10.866,-3.0359,0;10.866,-6.0359,0;10.866,-4.0359,0;10.866,-5.0359,0;16,3.4641,0;15,3.4641,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;17,3.4641,0;13,2.4641,0;8,1.7321,0;11.7321,2.4641,0;13,4.4641,0;8,3.4641,0;10,2.4641,0;14,3.4641,0;12,3.4641,0;13,3.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;11.366,-11.0359,0;10.366,-11.0359,0;10.866,-11.5359,0;18,3.9641,0;18,2.9641,0;18.5,3.4641,0;17.5,4.4641,0;16.5,4.4641,0;17,4.9641,0;16.5,2.4641,0;17.5,2.4641,0;17,1.9641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;11.366,.9641,0;10.366,.9641,0;1.433,-3.2141,0;.567,-3.7141,0;10.366,-10.0359,0;11.366,-10.0359,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;11.366,-.0359,0;10.366,-.0359,0;10.366,-9.0359,0;11.366,-9.0359,0;2.5,2.0981,0;2.5,3.0981,0;4.5,3.0981,0;4.5,2.0981,0;11.366,-1.0359,0;10.366,-1.0359,0;10.366,-8.0359,0;11.366,-8.0359,0;3.5,2.0981,0;3.5,3.0981,0;11.366,-2.0359,0;10.366,-2.0359,0;10.366,-7.0359,0;11.366,-7.0359,0;11.366,-3.0359,0;10.366,-3.0359,0;10.366,-6.0359,0;11.366,-6.0359,0;11.366,-4.0359,0;10.366,-4.0359,0;10.366,-5.0359,0;11.366,-5.0359,0;16,2.9641,0;16,3.9641,0;15,3.9641,0;15,2.9641,0;9,2.9641,0;9,3.9641,0;11,2.9641,0;11,3.9641,0;10,3.9641,0;

Duplicates ChEBI179091_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179091_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179091_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179091_s0.sdf

Formula	C₃₉H₇₄NO₈P
MW	715.99
InChIKey	JVMHAQHHACJBGM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	123
Rotat_Bonds	38
Unbranched_Chain	16
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	10.54
logP	10.4057
PSA	118.17
MR	205.579
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-475.6331
PM7_Total_Energy_ev	-8517.10752
PM7_Electronic_Energy_ev	-100776.19917
PM7_Dipole_Debye	19.92914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.102
PM7_LUMO_Energy_ev	-0.944
PM7_COSMO_Area_square_ang	745.31
PM7_COSMO_Volue_cubic_ang	1079.31
PM7_Electron_Affinity_ev	0.944
PM7_Ionization_Energy_ev	8.102
PM7_Energy_Gap_ev	7.158
PM7_Global_Hardness_ev	3.579
PM7_Global_Softness_ev	0.2794076557697681
PM7_Chemical_Potential_ev	-4.523
PM7_Electronigativity_ev	4.523
PM7_Back_Donation_Energy_ev	-0.89475
PM7_Electrophilicity_ev	2.857995110366024
OPENEYE_Name	[(2~{R})-3-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-2-tetradecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCC/C=CC/C=CCCCC
InChI	1/C39H74NO8P/c1-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-24-21-17-15-13-11-9-7-2/h12,14,18-19,37H,6-11,13,15-17,20-36H2,1-5H3
InChI_3D	1S/C39H74NO8P/c1-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-24-21-17-15-13-11-9-7-2/h12,14,18-19,37H,6-11,13,15-17,20-36H2,1-5H3/p+1/b14-12-,19-18-/t37-/m1/s1
AuxInfo	1/0/N:7,8,9,10,11,17,18,19,23,13,27,3,30,1,32,12,34,2,4,14,33,20,24,31,28,29,25,26,21,22,15,16,35,36,37,38,39,5,6,40,42,43,41,44,45,47,48,46,49/E:(3,4,5)(43,44)/CRV:40+1,43-1/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s13s17;s14;s15;s16;s18;s20;s21;s22;s23;s24s25;s26;s27;s29;s30;s31;s32s33;;s35;;;s37s38;s9s10s11s35;;d5;d6;;s5s37;s6s39;s36;s38;s41d44s47s48;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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;s36;s37;s37;s38;s38;s39;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;7.5,2.5981,0;10.866,1.9641,0;1.5,-4.3301,0;10.866,-11.0359,0;18,3.4641,0;17,4.4641,0;17,2.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;6.5,2.5981,0;10.866,.9641,0;1,-3.4641,0;10.866,-10.0359,0;.5,-2.5981,0;1.5,2.5981,0;5.5,2.5981,0;10.866,-.0359,0;10.866,-9.0359,0;2.5,2.5981,0;4.5,2.5981,0;10.866,-1.0359,0;10.866,-8.0359,0;3.5,2.5981,0;10.866,-2.0359,0;10.866,-7.0359,0;10.866,-3.0359,0;10.866,-6.0359,0;10.866,-4.0359,0;10.866,-5.0359,0;16,3.4641,0;15,3.4641,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;17,3.4641,0;13,2.4641,0;8,1.7321,0;11.7321,2.4641,0;13,4.4641,0;8,3.4641,0;10,2.4641,0;14,3.4641,0;12,3.4641,0;13,3.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;11.366,-11.0359,0;10.366,-11.0359,0;10.866,-11.5359,0;18,3.9641,0;18,2.9641,0;18.5,3.4641,0;17.5,4.4641,0;16.5,4.4641,0;17,4.9641,0;16.5,2.4641,0;17.5,2.4641,0;17,1.9641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;11.366,.9641,0;10.366,.9641,0;1.433,-3.2141,0;.567,-3.7141,0;10.366,-10.0359,0;11.366,-10.0359,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;11.366,-.0359,0;10.366,-.0359,0;10.366,-9.0359,0;11.366,-9.0359,0;2.5,2.0981,0;2.5,3.0981,0;4.5,3.0981,0;4.5,2.0981,0;11.366,-1.0359,0;10.366,-1.0359,0;10.366,-8.0359,0;11.366,-8.0359,0;3.5,2.0981,0;3.5,3.0981,0;11.366,-2.0359,0;10.366,-2.0359,0;10.366,-7.0359,0;11.366,-7.0359,0;11.366,-3.0359,0;10.366,-3.0359,0;10.366,-6.0359,0;11.366,-6.0359,0;11.366,-4.0359,0;10.366,-4.0359,0;10.366,-5.0359,0;11.366,-5.0359,0;16,2.9641,0;16,3.9641,0;15,3.9641,0;15,2.9641,0;9,2.9641,0;9,3.9641,0;11,2.9641,0;11,3.9641,0;10,3.9641,0;
Duplicates	ChEBI179091_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179091_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179091_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179091_s0.sdf