CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192327_s0_p0 (105963)

Formula C₃₆H₇₂NO₈P

MW 677.94

InChIKey DCIHLTIBNFDPMW-JGQOHXQGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 117

Rotat_Bonds 39

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 11.89

logP 10.8065

PSA 144.19

MR 192.439

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -553.03941

PM7_Total_Energy_ev -8124.51711

PM7_Electronic_Energy_ev -100681.69607

PM7_Dipole_Debye 4.00251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.745

PM7_LUMO_Energy_ev -0.612

PM7_COSMO_Area_square_ang 688.21

PM7_COSMO_Volue_cubic_ang 979.17

PM7_Electron_Affinity_ev 0.612

PM7_Ionization_Energy_ev 9.745

PM7_Energy_Gap_ev 9.133

PM7_Global_Hardness_ev 4.5665

PM7_Global_Softness_ev 0.21898609438300667

PM7_Chemical_Potential_ev -5.1785

PM7_Electronigativity_ev 5.1785

PM7_Back_Donation_Energy_ev -1.141625

PM7_Electrophilicity_ev 2.9362599638672946

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-pentadecanoyloxy-ethyl] hexadecanoate

SMILES C(=O)(CCCCCCCCCCCCCC)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCCCCCCCCCC

InChI 1/C36H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37)32-42-35(38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34H,3-33,37H2,1-2H3,(H,40,41)/f/h40H

InChI_3D 1S/C36H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37)32-42-35(38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34H,3-33,37H2,1-2H3,(H,40,41)/t34-/m1/s1

AuxInfo 1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,28,27,31,29,30,25,26,21,22,17,18,13,14,9,10,5,6,32,33,34,35,36,1,2,37,38,39,40,41,42,44,45,43,46/E:(40,41)/F:4,3,8,7,12,11,16,15,20,19,24,23,28,27,31,29,30,25,26,21,22,17,18,13,14,9,10,5,6,32,33,34,35,36,1,2,37,38,39,41,40,42,44,45,43,46/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s27;s26;s28s30;;s32;;;s34s35;s32;d1;d2;;;s1s34;s2s36;s33;s35;d40s41s44s45;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;s35;s36;s37;s37;s41;/rC:;-1.2321,2.5981,0;-7,-12.1244,0;-14.2224,10.0981,0;-.5,-.866,0;-2.0981,3.0981,0;-6.5,-11.2583,0;-13.3564,9.5981,0;-1,-1.7321,0;-2.9641,3.5981,0;-6,-10.3923,0;-12.4904,9.0981,0;-1.5,-2.5981,0;-3.8301,4.0981,0;-5.5,-9.5263,0;-11.6244,8.5981,0;-2,-3.4641,0;-4.6962,4.5981,0;-5,-8.6603,0;-10.7583,8.0981,0;-2.5,-4.3301,0;-5.5622,5.0981,0;-4.5,-7.7942,0;-9.8923,7.5981,0;-3,-5.1962,0;-6.4282,5.5981,0;-4,-6.9282,0;-9.0263,7.0981,0;-3.5,-6.0622,0;-7.2942,6.0981,0;-8.1603,6.5981,0;-.5981,6.6962,0;.268,6.1962,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;-1.4641,7.1962,0;1,0,0;-1.2321,1.5981,0;2.5,6.0622,0;2.866,4.6962,0;-.5,.866,0;-.366,3.0981,0;1.134,5.6962,0;1.5,4.3301,0;2,5.1962,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;-14.4724,9.6651,0;-13.9724,10.5311,0;-14.6554,10.3481,0;-.933,-.616,0;-.067,-1.116,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-13.1064,10.0311,0;-13.6064,9.1651,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-12.2404,9.5311,0;-12.7404,8.6651,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-10.5083,8.5311,0;-11.0083,7.6651,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-7.5442,5.6651,0;-7.0442,6.5311,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-.8481,6.2631,0;-.3481,7.1292,0;.518,6.6292,0;.018,5.7631,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;-1.8971,6.9462,0;-1.4641,7.6962,0;3.299,4.9462,0;

Duplicates ChEBI192327_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192327_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192327_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192327_s0_p0.sdf

Formula	C₃₆H₇₂NO₈P
MW	677.94
InChIKey	DCIHLTIBNFDPMW-JGQOHXQGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	117
Rotat_Bonds	39
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	11.89
logP	10.8065
PSA	144.19
MR	192.439
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-553.03941
PM7_Total_Energy_ev	-8124.51711
PM7_Electronic_Energy_ev	-100681.69607
PM7_Dipole_Debye	4.00251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.745
PM7_LUMO_Energy_ev	-0.612
PM7_COSMO_Area_square_ang	688.21
PM7_COSMO_Volue_cubic_ang	979.17
PM7_Electron_Affinity_ev	0.612
PM7_Ionization_Energy_ev	9.745
PM7_Energy_Gap_ev	9.133
PM7_Global_Hardness_ev	4.5665
PM7_Global_Softness_ev	0.21898609438300667
PM7_Chemical_Potential_ev	-5.1785
PM7_Electronigativity_ev	5.1785
PM7_Back_Donation_Energy_ev	-1.141625
PM7_Electrophilicity_ev	2.9362599638672946
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-pentadecanoyloxy-ethyl] hexadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCC)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCCCCCCCCCC
InChI	1/C36H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37)32-42-35(38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34H,3-33,37H2,1-2H3,(H,40,41)/f/h40H
InChI_3D	1S/C36H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37)32-42-35(38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34H,3-33,37H2,1-2H3,(H,40,41)/t34-/m1/s1
AuxInfo	1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,28,27,31,29,30,25,26,21,22,17,18,13,14,9,10,5,6,32,33,34,35,36,1,2,37,38,39,40,41,42,44,45,43,46/E:(40,41)/F:4,3,8,7,12,11,16,15,20,19,24,23,28,27,31,29,30,25,26,21,22,17,18,13,14,9,10,5,6,32,33,34,35,36,1,2,37,38,39,41,40,42,44,45,43,46/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s27;s26;s28s30;;s32;;;s34s35;s32;d1;d2;;;s1s34;s2s36;s33;s35;d40s41s44s45;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;s35;s36;s37;s37;s41;/rC:;-1.2321,2.5981,0;-7,-12.1244,0;-14.2224,10.0981,0;-.5,-.866,0;-2.0981,3.0981,0;-6.5,-11.2583,0;-13.3564,9.5981,0;-1,-1.7321,0;-2.9641,3.5981,0;-6,-10.3923,0;-12.4904,9.0981,0;-1.5,-2.5981,0;-3.8301,4.0981,0;-5.5,-9.5263,0;-11.6244,8.5981,0;-2,-3.4641,0;-4.6962,4.5981,0;-5,-8.6603,0;-10.7583,8.0981,0;-2.5,-4.3301,0;-5.5622,5.0981,0;-4.5,-7.7942,0;-9.8923,7.5981,0;-3,-5.1962,0;-6.4282,5.5981,0;-4,-6.9282,0;-9.0263,7.0981,0;-3.5,-6.0622,0;-7.2942,6.0981,0;-8.1603,6.5981,0;-.5981,6.6962,0;.268,6.1962,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;-1.4641,7.1962,0;1,0,0;-1.2321,1.5981,0;2.5,6.0622,0;2.866,4.6962,0;-.5,.866,0;-.366,3.0981,0;1.134,5.6962,0;1.5,4.3301,0;2,5.1962,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;-14.4724,9.6651,0;-13.9724,10.5311,0;-14.6554,10.3481,0;-.933,-.616,0;-.067,-1.116,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-13.1064,10.0311,0;-13.6064,9.1651,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-12.2404,9.5311,0;-12.7404,8.6651,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-10.5083,8.5311,0;-11.0083,7.6651,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-7.5442,5.6651,0;-7.0442,6.5311,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-.8481,6.2631,0;-.3481,7.1292,0;.518,6.6292,0;.018,5.7631,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;-1.8971,6.9462,0;-1.4641,7.6962,0;3.299,4.9462,0;
Duplicates	ChEBI192327_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192327_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192327_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192327_s0_p0.sdf