CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187138_s0_p7 (101584)

Formula C₃₁H₆₄NO₇P

MW 593.82

InChIKey MLKNDZMZPJUFPC-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 104

Rotat_Bonds 34

Unbranched_Chain 23

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.8

logP 7.1325

PSA 131.9

MR 169.949

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -424.0455

PM7_Total_Energy_ev -7103.65523

PM7_Electronic_Energy_ev -67105.0769

PM7_Dipole_Debye 8.08138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.167

PM7_LUMO_Energy_ev 0.299

PM7_COSMO_Area_square_ang 710.83

PM7_COSMO_Volue_cubic_ang 815.87

PM7_Electron_Affinity_ev -0.299

PM7_Ionization_Energy_ev 9.167

PM7_Energy_Gap_ev 9.466

PM7_Global_Hardness_ev 4.733

PM7_Global_Softness_ev 0.21128248468201985

PM7_Chemical_Potential_ev -4.434

PM7_Electronigativity_ev 4.434

PM7_Back_Donation_Energy_ev -1.18325

PM7_Electrophilicity_ev 2.0769444327065285

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-hydroxy-3-[(~{Z},2~{S})-2-methoxypentacos-18-enoxy]propyl] phosphate

SMILES C(=CCCCCCCCCCCCCCCCC(COCC(COP(=O)([O-])OCC[NH3+])O)OC)CCCCCC

Canonical_SMILES CCCCCC/C=CCCCCCCCCCCCCCCC[C@@H](COC[C@H](CO[P@](=O)(OCC[NH3+])O)O)OC

InChI 1/C31H64NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(36-2)29-37-27-30(33)28-39-40(34,35)38-26-25-32/h8-9,30-31,33H,3-7,10-29,32H2,1-2H3,(H,34,35)/f/h32H

InChI_3D 1S/C31H64NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(36-2)29-37-27-30(33)28-39-40(34,35)38-26-25-32/h8-9,30-31,33H,3-7,10-29,32H2,1-2H3,(H,34,35)/p+1/b9-8-/t30-,31+/m1/s1

AuxInfo 1/1/N:3,4,7,10,11,8,5,1,2,6,9,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,28,29,27,31,30,32,34,33,35,36,37,38,39,40/E:(34,35)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s5;s6;s7;s8s10;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;;s25;;;;s24s27;s28s29;s25;;s31;;s4s30;s27s28;s26;s29;d33s35s38s39;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;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;s31;s32;s32;s34;s32;/rC:;-.5,-.866,0;-3,5.1962,0;-16.5,-2.866,0;-.5,.866,0;-1.5,-.866,0;-2.5,4.3301,0;-1,1.7321,0;-2.5,-.866,0;-2,3.4641,0;-1.5,2.5981,0;-3.5,-.866,0;-4.5,-.866,0;-5.5,-.866,0;-6.5,-.866,0;-7.5,-.866,0;-8.5,-.866,0;-9.5,-.866,0;-10.5,-.866,0;-11.5,-.866,0;-12.5,-.866,0;-13.5,-.866,0;-14.5,-.866,0;-15.5,-.866,0;-26.5,-.866,0;-25.5,-.866,0;-17.5,-.866,0;-19.5,-.866,0;-21.5,-.866,0;-16.5,-.866,0;-20.5,-.866,0;-27.5,-.866,0;-23.5,.134,0;-20.5,.134,0;-23.5,-1.866,0;-16.5,-1.866,0;-18.5,-.866,0;-24.5,-.866,0;-22.5,-.866,0;-23.5,-.866,0;.5,0,0;-.25,-1.299,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-16,-2.866,0;-17,-2.866,0;-16.5,-3.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-.366,0;-3.5,-1.366,0;-4.5,-.366,0;-4.5,-1.366,0;-5.5,-.366,0;-5.5,-1.366,0;-6.5,-.366,0;-6.5,-1.366,0;-7.5,-.366,0;-7.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-9.5,-1.366,0;-9.5,-.366,0;-10.5,-1.366,0;-10.5,-.366,0;-11.5,-1.366,0;-11.5,-.366,0;-12.5,-1.366,0;-12.5,-.366,0;-13.5,-1.366,0;-13.5,-.366,0;-14.5,-1.366,0;-14.5,-.366,0;-15.5,-1.366,0;-15.5,-.366,0;-26.5,-.366,0;-26.5,-1.366,0;-25.5,-1.366,0;-25.5,-.366,0;-17.5,-1.366,0;-17.5,-.366,0;-19.5,-1.366,0;-19.5,-.366,0;-21.5,-.366,0;-21.5,-1.366,0;-16.5,-.366,0;-20.5,-1.366,0;-27.5,-.366,0;-27.5,-1.366,0;-20.067,.384,0;-28,-.866,0;

Duplicates ChEBI187138_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187138_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187138_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187138_s0_p7.sdf

Formula	C₃₁H₆₄NO₇P
MW	593.82
InChIKey	MLKNDZMZPJUFPC-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	104
Rotat_Bonds	34
Unbranched_Chain	23
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.8
logP	7.1325
PSA	131.9
MR	169.949
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-424.0455
PM7_Total_Energy_ev	-7103.65523
PM7_Electronic_Energy_ev	-67105.0769
PM7_Dipole_Debye	8.08138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.167
PM7_LUMO_Energy_ev	0.299
PM7_COSMO_Area_square_ang	710.83
PM7_COSMO_Volue_cubic_ang	815.87
PM7_Electron_Affinity_ev	-0.299
PM7_Ionization_Energy_ev	9.167
PM7_Energy_Gap_ev	9.466
PM7_Global_Hardness_ev	4.733
PM7_Global_Softness_ev	0.21128248468201985
PM7_Chemical_Potential_ev	-4.434
PM7_Electronigativity_ev	4.434
PM7_Back_Donation_Energy_ev	-1.18325
PM7_Electrophilicity_ev	2.0769444327065285
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-hydroxy-3-[(~{Z},2~{S})-2-methoxypentacos-18-enoxy]propyl] phosphate
SMILES	C(=CCCCCCCCCCCCCCCCC(COCC(COP(=O)([O-])OCC[NH3+])O)OC)CCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCCCCCCCCC[C@@H](COC[C@H](CO[P@](=O)(OCC[NH3+])O)O)OC
InChI	1/C31H64NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(36-2)29-37-27-30(33)28-39-40(34,35)38-26-25-32/h8-9,30-31,33H,3-7,10-29,32H2,1-2H3,(H,34,35)/f/h32H
InChI_3D	1S/C31H64NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(36-2)29-37-27-30(33)28-39-40(34,35)38-26-25-32/h8-9,30-31,33H,3-7,10-29,32H2,1-2H3,(H,34,35)/p+1/b9-8-/t30-,31+/m1/s1
AuxInfo	1/1/N:3,4,7,10,11,8,5,1,2,6,9,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,28,29,27,31,30,32,34,33,35,36,37,38,39,40/E:(34,35)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s5;s6;s7;s8s10;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;;s25;;;;s24s27;s28s29;s25;;s31;;s4s30;s27s28;s26;s29;d33s35s38s39;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;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;s31;s32;s32;s34;s32;/rC:;-.5,-.866,0;-3,5.1962,0;-16.5,-2.866,0;-.5,.866,0;-1.5,-.866,0;-2.5,4.3301,0;-1,1.7321,0;-2.5,-.866,0;-2,3.4641,0;-1.5,2.5981,0;-3.5,-.866,0;-4.5,-.866,0;-5.5,-.866,0;-6.5,-.866,0;-7.5,-.866,0;-8.5,-.866,0;-9.5,-.866,0;-10.5,-.866,0;-11.5,-.866,0;-12.5,-.866,0;-13.5,-.866,0;-14.5,-.866,0;-15.5,-.866,0;-26.5,-.866,0;-25.5,-.866,0;-17.5,-.866,0;-19.5,-.866,0;-21.5,-.866,0;-16.5,-.866,0;-20.5,-.866,0;-27.5,-.866,0;-23.5,.134,0;-20.5,.134,0;-23.5,-1.866,0;-16.5,-1.866,0;-18.5,-.866,0;-24.5,-.866,0;-22.5,-.866,0;-23.5,-.866,0;.5,0,0;-.25,-1.299,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-16,-2.866,0;-17,-2.866,0;-16.5,-3.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-.366,0;-3.5,-1.366,0;-4.5,-.366,0;-4.5,-1.366,0;-5.5,-.366,0;-5.5,-1.366,0;-6.5,-.366,0;-6.5,-1.366,0;-7.5,-.366,0;-7.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-9.5,-1.366,0;-9.5,-.366,0;-10.5,-1.366,0;-10.5,-.366,0;-11.5,-1.366,0;-11.5,-.366,0;-12.5,-1.366,0;-12.5,-.366,0;-13.5,-1.366,0;-13.5,-.366,0;-14.5,-1.366,0;-14.5,-.366,0;-15.5,-1.366,0;-15.5,-.366,0;-26.5,-.366,0;-26.5,-1.366,0;-25.5,-1.366,0;-25.5,-.366,0;-17.5,-1.366,0;-17.5,-.366,0;-19.5,-1.366,0;-19.5,-.366,0;-21.5,-.366,0;-21.5,-1.366,0;-16.5,-.366,0;-20.5,-1.366,0;-27.5,-.366,0;-27.5,-1.366,0;-20.067,.384,0;-28,-.866,0;
Duplicates	ChEBI187138_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187138_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187138_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187138_s0_p7.sdf