CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101015_s0 (1071)

Formula C₃₅H₇₀NO₈P

MW 663.91

InChIKey NYXBLMUEANZOES-QFERODJJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 114

Rotat_Bonds 39

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 10.6

logP 9.7136

PSA 141.2

MR 187.803

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -558.56158

PM7_Total_Energy_ev -7975.11959

PM7_Electronic_Energy_ev -90191.07073

PM7_Dipole_Debye 4.94209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.578

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 710.21

PM7_COSMO_Volue_cubic_ang 929.46

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 9.578

PM7_Energy_Gap_ev 9.135

PM7_Global_Hardness_ev 4.5675

PM7_Global_Softness_ev 0.21893814997263272

PM7_Chemical_Potential_ev -5.0105

PM7_Electronigativity_ev 5.0105

PM7_Back_Donation_Energy_ev -1.141875

PM7_Electrophilicity_ev 2.7482331964969897

OPENEYE_Name [(2~{S})-3-[hydroxy(2-hydroxyethoxy)phosphoryl]oxy-2-(tetradecanoylamino)propyl] hexadecanoate

SMILES C(=O)(CCCCCCCCCCCCC)NC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCO

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@H](NC(=O)CCCCCCCCCCCCC)CO[P@](=O)(OCCO)O

InChI 1/C35H70NO8P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-35(39)42-31-33(32-44-45(40,41)43-30-29-37)36-34(38)27-25-23-21-19-17-14-12-10-8-6-4-2/h33,37H,3-32H2,1-2H3,(H,36,38)(H,40,41)/f/h36,40H

InChI_3D 1S/C35H70NO8P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-35(39)42-31-33(32-44-45(40,41)43-30-29-37)36-34(38)27-25-23-21-19-17-14-12-10-8-6-4-2/h33,37H,3-32H2,1-2H3,(H,36,38)(H,40,41)/t33-/m0/s1

AuxInfo 1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,28,27,30,29,25,26,21,22,17,18,13,14,9,10,5,6,31,32,33,34,35,1,2,36,40,37,38,39,41,42,43,44,45/E:(40,41)/F:4,3,8,7,12,11,16,15,20,19,24,23,28,27,30,29,25,26,21,22,17,18,13,14,9,10,5,6,31,32,33,34,35,1,2,36,40,37,38,41,39,42,43,44,45/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24;s26;s28s29;;s31;;;s33s34;s1s35;d1;d2;;s31;;s2s33;s32;s34;d39s41s43s44;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;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s40;s41;/rC:;2.5981,1.2321,0;-6.5,-11.2583,0;2.5981,16.232,0;-.5,-.866,0;2.5981,2.2321,0;-6,-10.3923,0;2.5981,15.232,0;-1,-1.7321,0;2.5981,3.2321,0;-5.5,-9.5263,0;2.5981,14.232,0;-1.5,-2.5981,0;2.5981,4.232,0;-5,-8.6603,0;2.5981,13.232,0;-2,-3.4641,0;2.5981,5.232,0;-4.5,-7.7942,0;2.5981,12.232,0;-2.5,-4.3301,0;2.5981,6.232,0;-4,-6.9282,0;2.5981,11.232,0;-3,-5.1962,0;2.5981,7.232,0;-3.5,-6.0622,0;2.5981,10.232,0;2.5981,8.232,0;2.5981,9.232,0;-4.0981,.634,0;-3.5981,1.5,0;.866,1.2321,0;-.866,2.2321,0;0,1.7321,0;-.5,.866,0;1,0,0;3.4641,.7321,0;-3.4641,3.7321,0;-4.5981,-.232,0;-2.0981,4.0981,0;1.7321,.7321,0;-3.0981,2.366,0;-1.7321,2.7321,0;-2.5981,3.2321,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;3.0981,16.232,0;2.0981,16.232,0;2.5981,16.732,0;-.933,-.616,0;-.067,-1.116,0;3.0981,2.2321,0;2.0981,2.2321,0;-6.433,-10.1423,0;-5.567,-10.6423,0;2.0981,15.232,0;3.0981,15.232,0;-.567,-1.9821,0;-1.433,-1.4821,0;3.0981,3.2321,0;2.0981,3.2321,0;-5.933,-9.2763,0;-5.067,-9.7763,0;2.0981,14.232,0;3.0981,14.232,0;-1.067,-2.8481,0;-1.933,-2.3481,0;3.0981,4.232,0;2.0981,4.232,0;-5.433,-8.4103,0;-4.567,-8.9103,0;2.0981,13.232,0;3.0981,13.232,0;-1.567,-3.7141,0;-2.433,-3.2141,0;3.0981,5.232,0;2.0981,5.232,0;-4.933,-7.5442,0;-4.067,-8.0442,0;2.0981,12.232,0;3.0981,12.232,0;-2.067,-4.5801,0;-2.933,-4.0801,0;3.0981,6.232,0;2.0981,6.232,0;-4.433,-6.6782,0;-3.567,-7.1782,0;2.0981,11.232,0;3.0981,11.232,0;-2.567,-5.4462,0;-3.433,-4.9462,0;3.0981,7.232,0;2.0981,7.232,0;-3.933,-5.8122,0;-3.067,-6.3122,0;2.0981,10.232,0;3.0981,10.232,0;3.0981,8.232,0;2.0981,8.232,0;2.0981,9.232,0;3.0981,9.232,0;-3.6651,.384,0;-4.5311,.884,0;-4.0311,1.75,0;-3.1651,1.25,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;.25,2.1651,0;-1,.866,0;-4.3481,-.6651,0;-2.3481,4.5311,0;

Duplicates CHEMBL101015_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101015_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101015_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101015_s0.sdf

Formula	C₃₅H₇₀NO₈P
MW	663.91
InChIKey	NYXBLMUEANZOES-QFERODJJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	114
Rotat_Bonds	39
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	10.6
logP	9.7136
PSA	141.2
MR	187.803
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-558.56158
PM7_Total_Energy_ev	-7975.11959
PM7_Electronic_Energy_ev	-90191.07073
PM7_Dipole_Debye	4.94209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.578
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	710.21
PM7_COSMO_Volue_cubic_ang	929.46
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	9.578
PM7_Energy_Gap_ev	9.135
PM7_Global_Hardness_ev	4.5675
PM7_Global_Softness_ev	0.21893814997263272
PM7_Chemical_Potential_ev	-5.0105
PM7_Electronigativity_ev	5.0105
PM7_Back_Donation_Energy_ev	-1.141875
PM7_Electrophilicity_ev	2.7482331964969897
OPENEYE_Name	[(2~{S})-3-[hydroxy(2-hydroxyethoxy)phosphoryl]oxy-2-(tetradecanoylamino)propyl] hexadecanoate
SMILES	C(=O)(CCCCCCCCCCCCC)NC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCO
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@H](NC(=O)CCCCCCCCCCCCC)CO[P@](=O)(OCCO)O
InChI	1/C35H70NO8P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-35(39)42-31-33(32-44-45(40,41)43-30-29-37)36-34(38)27-25-23-21-19-17-14-12-10-8-6-4-2/h33,37H,3-32H2,1-2H3,(H,36,38)(H,40,41)/f/h36,40H
InChI_3D	1S/C35H70NO8P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-35(39)42-31-33(32-44-45(40,41)43-30-29-37)36-34(38)27-25-23-21-19-17-14-12-10-8-6-4-2/h33,37H,3-32H2,1-2H3,(H,36,38)(H,40,41)/t33-/m0/s1
AuxInfo	1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,28,27,30,29,25,26,21,22,17,18,13,14,9,10,5,6,31,32,33,34,35,1,2,36,40,37,38,39,41,42,43,44,45/E:(40,41)/F:4,3,8,7,12,11,16,15,20,19,24,23,28,27,30,29,25,26,21,22,17,18,13,14,9,10,5,6,31,32,33,34,35,1,2,36,40,37,38,41,39,42,43,44,45/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24;s26;s28s29;;s31;;;s33s34;s1s35;d1;d2;;s31;;s2s33;s32;s34;d39s41s43s44;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;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s40;s41;/rC:;2.5981,1.2321,0;-6.5,-11.2583,0;2.5981,16.232,0;-.5,-.866,0;2.5981,2.2321,0;-6,-10.3923,0;2.5981,15.232,0;-1,-1.7321,0;2.5981,3.2321,0;-5.5,-9.5263,0;2.5981,14.232,0;-1.5,-2.5981,0;2.5981,4.232,0;-5,-8.6603,0;2.5981,13.232,0;-2,-3.4641,0;2.5981,5.232,0;-4.5,-7.7942,0;2.5981,12.232,0;-2.5,-4.3301,0;2.5981,6.232,0;-4,-6.9282,0;2.5981,11.232,0;-3,-5.1962,0;2.5981,7.232,0;-3.5,-6.0622,0;2.5981,10.232,0;2.5981,8.232,0;2.5981,9.232,0;-4.0981,.634,0;-3.5981,1.5,0;.866,1.2321,0;-.866,2.2321,0;0,1.7321,0;-.5,.866,0;1,0,0;3.4641,.7321,0;-3.4641,3.7321,0;-4.5981,-.232,0;-2.0981,4.0981,0;1.7321,.7321,0;-3.0981,2.366,0;-1.7321,2.7321,0;-2.5981,3.2321,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;3.0981,16.232,0;2.0981,16.232,0;2.5981,16.732,0;-.933,-.616,0;-.067,-1.116,0;3.0981,2.2321,0;2.0981,2.2321,0;-6.433,-10.1423,0;-5.567,-10.6423,0;2.0981,15.232,0;3.0981,15.232,0;-.567,-1.9821,0;-1.433,-1.4821,0;3.0981,3.2321,0;2.0981,3.2321,0;-5.933,-9.2763,0;-5.067,-9.7763,0;2.0981,14.232,0;3.0981,14.232,0;-1.067,-2.8481,0;-1.933,-2.3481,0;3.0981,4.232,0;2.0981,4.232,0;-5.433,-8.4103,0;-4.567,-8.9103,0;2.0981,13.232,0;3.0981,13.232,0;-1.567,-3.7141,0;-2.433,-3.2141,0;3.0981,5.232,0;2.0981,5.232,0;-4.933,-7.5442,0;-4.067,-8.0442,0;2.0981,12.232,0;3.0981,12.232,0;-2.067,-4.5801,0;-2.933,-4.0801,0;3.0981,6.232,0;2.0981,6.232,0;-4.433,-6.6782,0;-3.567,-7.1782,0;2.0981,11.232,0;3.0981,11.232,0;-2.567,-5.4462,0;-3.433,-4.9462,0;3.0981,7.232,0;2.0981,7.232,0;-3.933,-5.8122,0;-3.067,-6.3122,0;2.0981,10.232,0;3.0981,10.232,0;3.0981,8.232,0;2.0981,8.232,0;2.0981,9.232,0;3.0981,9.232,0;-3.6651,.384,0;-4.5311,.884,0;-4.0311,1.75,0;-3.1651,1.25,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;.25,2.1651,0;-1,.866,0;-4.3481,-.6651,0;-2.3481,4.5311,0;
Duplicates	CHEMBL101015_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101015_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101015_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101015_s0.sdf