CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187293_s0_p0 (101725)

Formula C₃₁H₆₀NO₁₀P

MW 637.79

InChIKey XOIRUWADSSLMFL-YESWCKIVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 102

Rotat_Bonds 35

Unbranched_Chain 12

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 5.47

logP 7.9191

PSA 181.49

MR 170.176

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -610.7351

PM7_Total_Energy_ev -7938.70941

PM7_Electronic_Energy_ev -85933.31055

PM7_Dipole_Debye 2.09166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.062

PM7_LUMO_Energy_ev -0.741

PM7_COSMO_Area_square_ang 650.3

PM7_COSMO_Volue_cubic_ang 856.77

PM7_Electron_Affinity_ev 0.741

PM7_Ionization_Energy_ev 10.062

PM7_Energy_Gap_ev 9.321

PM7_Global_Hardness_ev 4.6605

PM7_Global_Softness_ev 0.214569252226156

PM7_Chemical_Potential_ev -5.4015

PM7_Electronigativity_ev 5.4015

PM7_Back_Donation_Energy_ev -1.165125

PM7_Electrophilicity_ev 3.130157949790795

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-2-dodecanoyloxy-3-tridecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

SMILES C(=O)(CCCCCCCCCCCC)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O

InChI 1/C31H60NO10P/c1-3-5-7-9-11-13-15-16-18-20-22-29(33)39-24-27(25-40-43(37,38)41-26-28(32)31(35)36)42-30(34)23-21-19-17-14-12-10-8-6-4-2/h27-28H,3-26,32H2,1-2H3,(H,35,36)(H,37,38)/f/h35,37H

InChI_3D 1S/C31H60NO10P/c1-3-5-7-9-11-13-15-16-18-20-22-29(33)39-24-27(25-40-43(37,38)41-26-28(32)31(35)36)42-30(34)23-21-19-17-14-12-10-8-6-4-2/h27-28H,3-26,32H2,1-2H3,(H,35,36)(H,37,38)/t27-,28+/m1/s1

AuxInfo 1/1/N:5,4,9,8,13,12,17,16,21,20,25,24,26,23,22,18,19,14,15,10,11,6,7,28,29,27,31,30,1,2,3,32,33,34,35,37,36,38,39,42,41,40,43/E:(35,36)(37,38)/F:5,4,9,8,13,12,17,16,21,20,25,24,26,23,22,18,19,14,15,10,11,6,7,28,29,27,31,30,1,2,3,32,33,34,37,35,38,36,39,42,41,40,43/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s23;s21;s22s25;;;;s3s27;s28s29;s30;d1;d2;d3;;s3;;s1s28;s2s31;s27;s29;d36s38s41s42;s4;s4;s4;s5;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;s37;s38;/rC:;-1.634,2.366,0;-4.5,3.866,0;-1.634,13.366,0;-6,-10.3923,0;-.5,-.866,0;-1.634,3.366,0;-1.634,12.366,0;-5.5,-9.5263,0;-1,-1.7321,0;-1.634,4.366,0;-1.634,11.366,0;-5,-8.6603,0;-1.5,-2.5981,0;-1.634,5.366,0;-1.634,10.366,0;-4.5,-7.7942,0;-2,-3.4641,0;-1.634,6.366,0;-1.634,9.366,0;-4,-6.9282,0;-2.5,-4.3301,0;-1.634,7.366,0;-1.634,8.366,0;-3.5,-6.0622,0;-3,-5.1962,0;-5.5,2.866,0;-1.5,.866,0;-3.5,.866,0;-5.5,3.866,0;-2.5,.866,0;-5.5,4.866,0;1,0,0;-.7679,1.866,0;-4,4.7321,0;-6.5,.866,0;-4,3,0;-5.5,-.134,0;-.5,.866,0;-2.5,1.866,0;-5.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-1.134,13.366,0;-2.134,13.366,0;-1.634,13.866,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;-.933,-.616,0;-.067,-1.116,0;-1.134,3.366,0;-2.134,3.366,0;-2.134,12.366,0;-1.134,12.366,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-2.134,11.366,0;-1.134,11.366,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.134,5.366,0;-2.134,5.366,0;-2.134,10.366,0;-1.134,10.366,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.134,6.366,0;-2.134,6.366,0;-2.134,9.366,0;-1.134,9.366,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.134,7.366,0;-2.134,7.366,0;-2.134,8.366,0;-1.134,8.366,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6,2.866,0;-5,2.866,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-6,3.866,0;-2.5,.366,0;-5.067,5.116,0;-5.933,5.116,0;-3.5,3,0;-5.933,-.384,0;

Duplicates ChEBI187293_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187293_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187293_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187293_s0_p0.sdf

Formula	C₃₁H₆₀NO₁₀P
MW	637.79
InChIKey	XOIRUWADSSLMFL-YESWCKIVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	102
Rotat_Bonds	35
Unbranched_Chain	12
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	5.47
logP	7.9191
PSA	181.49
MR	170.176
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-610.7351
PM7_Total_Energy_ev	-7938.70941
PM7_Electronic_Energy_ev	-85933.31055
PM7_Dipole_Debye	2.09166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.062
PM7_LUMO_Energy_ev	-0.741
PM7_COSMO_Area_square_ang	650.3
PM7_COSMO_Volue_cubic_ang	856.77
PM7_Electron_Affinity_ev	0.741
PM7_Ionization_Energy_ev	10.062
PM7_Energy_Gap_ev	9.321
PM7_Global_Hardness_ev	4.6605
PM7_Global_Softness_ev	0.214569252226156
PM7_Chemical_Potential_ev	-5.4015
PM7_Electronigativity_ev	5.4015
PM7_Back_Donation_Energy_ev	-1.165125
PM7_Electrophilicity_ev	3.130157949790795
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-2-dodecanoyloxy-3-tridecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=O)(CCCCCCCCCCCC)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C31H60NO10P/c1-3-5-7-9-11-13-15-16-18-20-22-29(33)39-24-27(25-40-43(37,38)41-26-28(32)31(35)36)42-30(34)23-21-19-17-14-12-10-8-6-4-2/h27-28H,3-26,32H2,1-2H3,(H,35,36)(H,37,38)/f/h35,37H
InChI_3D	1S/C31H60NO10P/c1-3-5-7-9-11-13-15-16-18-20-22-29(33)39-24-27(25-40-43(37,38)41-26-28(32)31(35)36)42-30(34)23-21-19-17-14-12-10-8-6-4-2/h27-28H,3-26,32H2,1-2H3,(H,35,36)(H,37,38)/t27-,28+/m1/s1
AuxInfo	1/1/N:5,4,9,8,13,12,17,16,21,20,25,24,26,23,22,18,19,14,15,10,11,6,7,28,29,27,31,30,1,2,3,32,33,34,35,37,36,38,39,42,41,40,43/E:(35,36)(37,38)/F:5,4,9,8,13,12,17,16,21,20,25,24,26,23,22,18,19,14,15,10,11,6,7,28,29,27,31,30,1,2,3,32,33,34,37,35,38,36,39,42,41,40,43/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s23;s21;s22s25;;;;s3s27;s28s29;s30;d1;d2;d3;;s3;;s1s28;s2s31;s27;s29;d36s38s41s42;s4;s4;s4;s5;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;s37;s38;/rC:;-1.634,2.366,0;-4.5,3.866,0;-1.634,13.366,0;-6,-10.3923,0;-.5,-.866,0;-1.634,3.366,0;-1.634,12.366,0;-5.5,-9.5263,0;-1,-1.7321,0;-1.634,4.366,0;-1.634,11.366,0;-5,-8.6603,0;-1.5,-2.5981,0;-1.634,5.366,0;-1.634,10.366,0;-4.5,-7.7942,0;-2,-3.4641,0;-1.634,6.366,0;-1.634,9.366,0;-4,-6.9282,0;-2.5,-4.3301,0;-1.634,7.366,0;-1.634,8.366,0;-3.5,-6.0622,0;-3,-5.1962,0;-5.5,2.866,0;-1.5,.866,0;-3.5,.866,0;-5.5,3.866,0;-2.5,.866,0;-5.5,4.866,0;1,0,0;-.7679,1.866,0;-4,4.7321,0;-6.5,.866,0;-4,3,0;-5.5,-.134,0;-.5,.866,0;-2.5,1.866,0;-5.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-1.134,13.366,0;-2.134,13.366,0;-1.634,13.866,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;-.933,-.616,0;-.067,-1.116,0;-1.134,3.366,0;-2.134,3.366,0;-2.134,12.366,0;-1.134,12.366,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-2.134,11.366,0;-1.134,11.366,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.134,5.366,0;-2.134,5.366,0;-2.134,10.366,0;-1.134,10.366,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.134,6.366,0;-2.134,6.366,0;-2.134,9.366,0;-1.134,9.366,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.134,7.366,0;-2.134,7.366,0;-2.134,8.366,0;-1.134,8.366,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6,2.866,0;-5,2.866,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-6,3.866,0;-2.5,.366,0;-5.067,5.116,0;-5.933,5.116,0;-3.5,3,0;-5.933,-.384,0;
Duplicates	ChEBI187293_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187293_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187293_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187293_s0_p0.sdf