CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185459_s0_p0 (100088)

Formula C₄₂H₇₀NO₁₀P

MW 779.99

InChIKey MIZPDGHDRVZLTB-SBINUIPMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 123

Rotat_Bonds 40

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.16

logP 10.8662

PSA 181.49

MR 220.209

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -532.86065

PM7_Total_Energy_ev -9421.66691

PM7_Electronic_Energy_ev -131246.66242

PM7_Dipole_Debye 3.08487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.486

PM7_LUMO_Energy_ev -0.568

PM7_COSMO_Area_square_ang 626.11

PM7_COSMO_Volue_cubic_ang 1062.52

PM7_Electron_Affinity_ev 0.568

PM7_Ionization_Energy_ev 9.486

PM7_Energy_Gap_ev 8.918

PM7_Global_Hardness_ev 4.459

PM7_Global_Softness_ev 0.22426553038797936

PM7_Chemical_Potential_ev -5.027

PM7_Electronigativity_ev 5.027

PM7_Back_Donation_Energy_ev -1.11475

PM7_Electrophilicity_ev 2.833676721237946

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-2,3-bis[[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy]propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

SMILES C(=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCC=CCC=CCC)CC=CCC

Canonical_SMILES CC/C=CC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O

InChI 1/C42H70NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39H,3-4,9-10,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/f/h46,48H

InChI_3D 1S/C42H70NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39H,3-4,9-10,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39+/m1/s1

AuxInfo 1/1/N:16,17,22,23,9,10,5,6,18,19,1,2,3,4,20,21,7,8,11,12,24,25,28,29,32,33,36,37,34,35,30,31,26,27,39,40,38,42,41,13,14,15,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:16,17,22,23,9,10,5,6,18,19,1,2,3,4,20,21,7,8,11,12,24,25,28,29,32,33,36,37,34,35,30,31,26,27,39,40,38,42,41,13,14,15,43,44,45,48,46,49,47,50,53,52,51,54/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;;s1s5;s2s6;s3s7;s4s8;s9s16;s10s17;s11;s12;s13;s14;s24;s25;s26;s27;s28;s29;s30;s31;s32s34;s33s35;;;;s15s38;s39s40;s41;d13;d14;d15;;s15;;s13s39;s14s42;s38;s40;d47s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;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;s48;s49;/rC:;-14.366,11.634,0;-.5,-.866,0;-13.5,11.134,0;-1,1.7321,0;-14.366,13.634,0;-2.5,-.866,0;-13.5,9.134,0;-.5,2.5981,0;-15.232,14.134,0;-3,-1.7321,0;-12.634,8.634,0;-11,-1.7321,0;-12.634,.634,0;-16.5,3.134,0;-1.5,4.3301,0;-15.232,16.134,0;-.5,.866,0;-14.366,12.634,0;-1.5,-.866,0;-13.5,10.134,0;-1,3.4641,0;-15.232,15.134,0;-4,-1.7321,0;-12.634,7.634,0;-10,-1.7321,0;-12.634,1.634,0;-5,-1.7321,0;-12.634,6.634,0;-9,-1.7321,0;-12.634,2.634,0;-6,-1.7321,0;-12.634,5.634,0;-8,-1.7321,0;-12.634,3.634,0;-7,-1.7321,0;-12.634,4.634,0;-16.5,1.134,0;-12.5,-.866,0;-14.5,-.866,0;-16.5,2.134,0;-13.5,-.866,0;-17.5,2.134,0;-11.5,-2.5981,0;-11.768,.134,0;-17.366,3.634,0;-17.5,-.866,0;-15.634,3.634,0;-16.5,-1.866,0;-11.5,-.866,0;-13.5,.134,0;-16.5,.134,0;-15.5,-.866,0;-16.5,-.866,0;.5,0,0;-14.799,11.384,0;-.25,-1.299,0;-13.067,11.384,0;-1.5,1.7321,0;-13.933,13.884,0;-2.75,-.433,0;-13.933,8.884,0;0,2.5981,0;-15.6651,13.884,0;-2.75,-2.1651,0;-12.201,8.884,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-14.732,16.134,0;-15.732,16.134,0;-15.232,16.634,0;-.933,.616,0;-.067,1.116,0;-13.866,12.634,0;-14.866,12.634,0;-1.5,-.366,0;-1.5,-1.366,0;-14,10.134,0;-13,10.134,0;-1.433,3.2141,0;-.567,3.7141,0;-14.732,15.134,0;-15.732,15.134,0;-4,-1.2321,0;-4,-2.2321,0;-13.134,7.634,0;-12.134,7.634,0;-10,-2.2321,0;-10,-1.2321,0;-12.134,1.634,0;-13.134,1.634,0;-5,-1.2321,0;-5,-2.2321,0;-13.134,6.634,0;-12.134,6.634,0;-9,-2.2321,0;-9,-1.2321,0;-12.134,2.634,0;-13.134,2.634,0;-6,-1.2321,0;-6,-2.2321,0;-13.134,5.634,0;-12.134,5.634,0;-8,-2.2321,0;-8,-1.2321,0;-12.134,3.634,0;-13.134,3.634,0;-7,-1.2321,0;-7,-2.2321,0;-13.134,4.634,0;-12.134,4.634,0;-17,1.134,0;-16,1.134,0;-12.5,-1.366,0;-12.5,-.366,0;-14.5,-.366,0;-14.5,-1.366,0;-16,2.134,0;-13.5,-1.366,0;-17.75,2.567,0;-17.75,1.701,0;-15.634,4.134,0;-16.933,-2.116,0;

Duplicates ChEBI185459_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185459_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185459_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185459_s0_p0.sdf

Formula	C₄₂H₇₀NO₁₀P
MW	779.99
InChIKey	MIZPDGHDRVZLTB-SBINUIPMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	123
Rotat_Bonds	40
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.16
logP	10.8662
PSA	181.49
MR	220.209
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-532.86065
PM7_Total_Energy_ev	-9421.66691
PM7_Electronic_Energy_ev	-131246.66242
PM7_Dipole_Debye	3.08487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.486
PM7_LUMO_Energy_ev	-0.568
PM7_COSMO_Area_square_ang	626.11
PM7_COSMO_Volue_cubic_ang	1062.52
PM7_Electron_Affinity_ev	0.568
PM7_Ionization_Energy_ev	9.486
PM7_Energy_Gap_ev	8.918
PM7_Global_Hardness_ev	4.459
PM7_Global_Softness_ev	0.22426553038797936
PM7_Chemical_Potential_ev	-5.027
PM7_Electronigativity_ev	5.027
PM7_Back_Donation_Energy_ev	-1.11475
PM7_Electrophilicity_ev	2.833676721237946
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-2,3-bis[[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy]propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCC=CCC=CCC)CC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C42H70NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39H,3-4,9-10,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/f/h46,48H
InChI_3D	1S/C42H70NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39H,3-4,9-10,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39+/m1/s1
AuxInfo	1/1/N:16,17,22,23,9,10,5,6,18,19,1,2,3,4,20,21,7,8,11,12,24,25,28,29,32,33,36,37,34,35,30,31,26,27,39,40,38,42,41,13,14,15,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:16,17,22,23,9,10,5,6,18,19,1,2,3,4,20,21,7,8,11,12,24,25,28,29,32,33,36,37,34,35,30,31,26,27,39,40,38,42,41,13,14,15,43,44,45,48,46,49,47,50,53,52,51,54/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;;s1s5;s2s6;s3s7;s4s8;s9s16;s10s17;s11;s12;s13;s14;s24;s25;s26;s27;s28;s29;s30;s31;s32s34;s33s35;;;;s15s38;s39s40;s41;d13;d14;d15;;s15;;s13s39;s14s42;s38;s40;d47s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;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;s48;s49;/rC:;-14.366,11.634,0;-.5,-.866,0;-13.5,11.134,0;-1,1.7321,0;-14.366,13.634,0;-2.5,-.866,0;-13.5,9.134,0;-.5,2.5981,0;-15.232,14.134,0;-3,-1.7321,0;-12.634,8.634,0;-11,-1.7321,0;-12.634,.634,0;-16.5,3.134,0;-1.5,4.3301,0;-15.232,16.134,0;-.5,.866,0;-14.366,12.634,0;-1.5,-.866,0;-13.5,10.134,0;-1,3.4641,0;-15.232,15.134,0;-4,-1.7321,0;-12.634,7.634,0;-10,-1.7321,0;-12.634,1.634,0;-5,-1.7321,0;-12.634,6.634,0;-9,-1.7321,0;-12.634,2.634,0;-6,-1.7321,0;-12.634,5.634,0;-8,-1.7321,0;-12.634,3.634,0;-7,-1.7321,0;-12.634,4.634,0;-16.5,1.134,0;-12.5,-.866,0;-14.5,-.866,0;-16.5,2.134,0;-13.5,-.866,0;-17.5,2.134,0;-11.5,-2.5981,0;-11.768,.134,0;-17.366,3.634,0;-17.5,-.866,0;-15.634,3.634,0;-16.5,-1.866,0;-11.5,-.866,0;-13.5,.134,0;-16.5,.134,0;-15.5,-.866,0;-16.5,-.866,0;.5,0,0;-14.799,11.384,0;-.25,-1.299,0;-13.067,11.384,0;-1.5,1.7321,0;-13.933,13.884,0;-2.75,-.433,0;-13.933,8.884,0;0,2.5981,0;-15.6651,13.884,0;-2.75,-2.1651,0;-12.201,8.884,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-14.732,16.134,0;-15.732,16.134,0;-15.232,16.634,0;-.933,.616,0;-.067,1.116,0;-13.866,12.634,0;-14.866,12.634,0;-1.5,-.366,0;-1.5,-1.366,0;-14,10.134,0;-13,10.134,0;-1.433,3.2141,0;-.567,3.7141,0;-14.732,15.134,0;-15.732,15.134,0;-4,-1.2321,0;-4,-2.2321,0;-13.134,7.634,0;-12.134,7.634,0;-10,-2.2321,0;-10,-1.2321,0;-12.134,1.634,0;-13.134,1.634,0;-5,-1.2321,0;-5,-2.2321,0;-13.134,6.634,0;-12.134,6.634,0;-9,-2.2321,0;-9,-1.2321,0;-12.134,2.634,0;-13.134,2.634,0;-6,-1.2321,0;-6,-2.2321,0;-13.134,5.634,0;-12.134,5.634,0;-8,-2.2321,0;-8,-1.2321,0;-12.134,3.634,0;-13.134,3.634,0;-7,-1.2321,0;-7,-2.2321,0;-13.134,4.634,0;-12.134,4.634,0;-17,1.134,0;-16,1.134,0;-12.5,-1.366,0;-12.5,-.366,0;-14.5,-.366,0;-14.5,-1.366,0;-16,2.134,0;-13.5,-1.366,0;-17.75,2.567,0;-17.75,1.701,0;-15.634,4.134,0;-16.933,-2.116,0;
Duplicates	ChEBI185459_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185459_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185459_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185459_s0_p0.sdf