CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178636_s0_p7 (94747)

Formula C₄₂H₇₇NO₁₀P

MW 787.04

InChIKey MRPQLMZHJMSWRZ-LLSCLUAYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 133

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 132

Rotat_Bonds 44

Unbranched_Chain 18

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 9.23

logP 10.3451

PSA 183.11

MR 223.362

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -669.51316

PM7_Total_Energy_ev -9521.57565

PM7_Electronic_Energy_ev -118734.35944

PM7_Dipole_Debye 23.04517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.315

PM7_LUMO_Energy_ev 2.567

PM7_COSMO_Area_square_ang 800.48

PM7_COSMO_Volue_cubic_ang 1115.94

PM7_Electron_Affinity_ev -2.567

PM7_Ionization_Energy_ev 6.315

PM7_Energy_Gap_ev 8.882

PM7_Global_Hardness_ev 4.441

PM7_Global_Softness_ev 0.22517451024544022

PM7_Chemical_Potential_ev -1.874

PM7_Electronigativity_ev 1.874

PM7_Back_Donation_Energy_ev -1.11025

PM7_Electrophilicity_ev 0.3953924791713578

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-3-nonadecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]

Canonical_SMILES CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O

InChI 1/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h10,12,16,18,38-39H,3-9,11,13-15,17,19-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/fC42H77NO10P/h43H/q-1

InChI_3D 1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h10,12,16,18,38-39H,3-9,11,13-15,17,19-37,43H2,1-2H3,(H,46,47)(H,48,49)/p+1/b12-10-,18-16-/t38-,39+/m1/s1

AuxInfo 1/1/N:9,8,16,15,21,17,25,11,28,3,30,1,32,10,34,2,36,4,37,35,12,33,31,18,29,22,27,26,23,24,19,20,13,14,39,40,38,42,41,5,6,7,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s8;s9;s11s15;s12;s13;s14;s16;s18;s19;s20;s21;s22s24;s23;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;;;s7s38;s39s40;s41;d5;d6;d7;;s7;;s5s39;s6s42;s38;s40;d47s49s52s53;s1;s2;s3;s4;s8;s8;s8;s9;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;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s43;s43;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.866,4.2321,0;7.5,2.5981,0;10,-4.2679,0;1.5,-4.3301,0;9.866,22.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9.866,5.2321,0;6.5,2.5981,0;1,-3.4641,0;9.866,21.2321,0;.5,-2.5981,0;1.5,2.5981,0;9.866,6.2321,0;5.5,2.5981,0;9.866,20.2321,0;2.5,2.5981,0;9.866,7.2321,0;4.5,2.5981,0;9.866,19.2321,0;3.5,2.5981,0;9.866,8.2321,0;9.866,18.2321,0;9.866,9.2321,0;9.866,17.2321,0;9.866,10.2321,0;9.866,16.2321,0;9.866,11.2321,0;9.866,15.2321,0;9.866,12.2321,0;9.866,14.2321,0;9.866,13.2321,0;9,-3.2679,0;9,2.7321,0;9,.7321,0;9,-4.2679,0;9,1.7321,0;9,-5.2679,0;10.7321,3.7321,0;8,3.4641,0;10.5,-3.4019,0;8,-1.2679,0;10.5,-5.134,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;9,-2.2679,0;9,-.2679,0;9,-1.2679,0;.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;10.366,22.2321,0;9.366,22.2321,0;9.866,22.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.366,5.2321,0;9.366,5.2321,0;6.5,3.0981,0;6.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;9.366,21.2321,0;10.366,21.2321,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;10.366,6.2321,0;9.366,6.2321,0;5.5,3.0981,0;5.5,2.0981,0;9.366,20.2321,0;10.366,20.2321,0;2.5,2.0981,0;2.5,3.0981,0;10.366,7.2321,0;9.366,7.2321,0;4.5,3.0981,0;4.5,2.0981,0;9.366,19.2321,0;10.366,19.2321,0;3.5,2.0981,0;3.5,3.0981,0;10.366,8.2321,0;9.366,8.2321,0;9.366,18.2321,0;10.366,18.2321,0;10.366,9.2321,0;9.366,9.2321,0;9.366,17.2321,0;10.366,17.2321,0;10.366,10.2321,0;9.366,10.2321,0;9.366,16.2321,0;10.366,16.2321,0;10.366,11.2321,0;9.366,11.2321,0;9.366,15.2321,0;10.366,15.2321,0;10.366,12.2321,0;9.366,12.2321,0;9.366,14.2321,0;10.366,14.2321,0;10.366,13.2321,0;9.366,13.2321,0;9.5,-3.2679,0;8.5,-3.2679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;8.5,-4.2679,0;9.5,1.7321,0;8.5,-5.2679,0;9.5,-5.2679,0;9,-5.7679,0;

Duplicates ChEBI178636_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178636_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178636_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178636_s0_p7.sdf

Formula	C₄₂H₇₇NO₁₀P
MW	787.04
InChIKey	MRPQLMZHJMSWRZ-LLSCLUAYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	133
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	132
Rotat_Bonds	44
Unbranched_Chain	18
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	9.23
logP	10.3451
PSA	183.11
MR	223.362
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-669.51316
PM7_Total_Energy_ev	-9521.57565
PM7_Electronic_Energy_ev	-118734.35944
PM7_Dipole_Debye	23.04517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.315
PM7_LUMO_Energy_ev	2.567
PM7_COSMO_Area_square_ang	800.48
PM7_COSMO_Volue_cubic_ang	1115.94
PM7_Electron_Affinity_ev	-2.567
PM7_Ionization_Energy_ev	6.315
PM7_Energy_Gap_ev	8.882
PM7_Global_Hardness_ev	4.441
PM7_Global_Softness_ev	0.22517451024544022
PM7_Chemical_Potential_ev	-1.874
PM7_Electronigativity_ev	1.874
PM7_Back_Donation_Energy_ev	-1.11025
PM7_Electrophilicity_ev	0.3953924791713578
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-3-nonadecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h10,12,16,18,38-39H,3-9,11,13-15,17,19-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/fC42H77NO10P/h43H/q-1
InChI_3D	1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h10,12,16,18,38-39H,3-9,11,13-15,17,19-37,43H2,1-2H3,(H,46,47)(H,48,49)/p+1/b12-10-,18-16-/t38-,39+/m1/s1
AuxInfo	1/1/N:9,8,16,15,21,17,25,11,28,3,30,1,32,10,34,2,36,4,37,35,12,33,31,18,29,22,27,26,23,24,19,20,13,14,39,40,38,42,41,5,6,7,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s8;s9;s11s15;s12;s13;s14;s16;s18;s19;s20;s21;s22s24;s23;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;;;s7s38;s39s40;s41;d5;d6;d7;;s7;;s5s39;s6s42;s38;s40;d47s49s52s53;s1;s2;s3;s4;s8;s8;s8;s9;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;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s43;s43;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.866,4.2321,0;7.5,2.5981,0;10,-4.2679,0;1.5,-4.3301,0;9.866,22.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9.866,5.2321,0;6.5,2.5981,0;1,-3.4641,0;9.866,21.2321,0;.5,-2.5981,0;1.5,2.5981,0;9.866,6.2321,0;5.5,2.5981,0;9.866,20.2321,0;2.5,2.5981,0;9.866,7.2321,0;4.5,2.5981,0;9.866,19.2321,0;3.5,2.5981,0;9.866,8.2321,0;9.866,18.2321,0;9.866,9.2321,0;9.866,17.2321,0;9.866,10.2321,0;9.866,16.2321,0;9.866,11.2321,0;9.866,15.2321,0;9.866,12.2321,0;9.866,14.2321,0;9.866,13.2321,0;9,-3.2679,0;9,2.7321,0;9,.7321,0;9,-4.2679,0;9,1.7321,0;9,-5.2679,0;10.7321,3.7321,0;8,3.4641,0;10.5,-3.4019,0;8,-1.2679,0;10.5,-5.134,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;9,-2.2679,0;9,-.2679,0;9,-1.2679,0;.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;10.366,22.2321,0;9.366,22.2321,0;9.866,22.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.366,5.2321,0;9.366,5.2321,0;6.5,3.0981,0;6.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;9.366,21.2321,0;10.366,21.2321,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;10.366,6.2321,0;9.366,6.2321,0;5.5,3.0981,0;5.5,2.0981,0;9.366,20.2321,0;10.366,20.2321,0;2.5,2.0981,0;2.5,3.0981,0;10.366,7.2321,0;9.366,7.2321,0;4.5,3.0981,0;4.5,2.0981,0;9.366,19.2321,0;10.366,19.2321,0;3.5,2.0981,0;3.5,3.0981,0;10.366,8.2321,0;9.366,8.2321,0;9.366,18.2321,0;10.366,18.2321,0;10.366,9.2321,0;9.366,9.2321,0;9.366,17.2321,0;10.366,17.2321,0;10.366,10.2321,0;9.366,10.2321,0;9.366,16.2321,0;10.366,16.2321,0;10.366,11.2321,0;9.366,11.2321,0;9.366,15.2321,0;10.366,15.2321,0;10.366,12.2321,0;9.366,12.2321,0;9.366,14.2321,0;10.366,14.2321,0;10.366,13.2321,0;9.366,13.2321,0;9.5,-3.2679,0;8.5,-3.2679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;8.5,-4.2679,0;9.5,1.7321,0;8.5,-5.2679,0;9.5,-5.2679,0;9,-5.7679,0;
Duplicates	ChEBI178636_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178636_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178636_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178636_s0_p7.sdf