CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03979_s0 (4271)

Formula C₃₉H₇₅O₁₀P

MW 734.99

InChIKey JWIOKCJPLNKYBQ-UWJYMYAYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 125

Number_Heavy_Atoms 50

Number_Rings 1

Number_Bonds 125

Rotat_Bonds 42

Unbranched_Chain 15

Chiral_Centers 4

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 11.49

logP 9.7467

PSA 158.63

MR 204.362

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -627.86925

PM7_Total_Energy_ev -8937.25995

PM7_Electronic_Energy_ev -111355.71985

PM7_Dipole_Debye 4.56159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.007

PM7_LUMO_Energy_ev -0.493

PM7_COSMO_Area_square_ang 720.4

PM7_COSMO_Volue_cubic_ang 1034.73

PM7_Electron_Affinity_ev 0.493

PM7_Ionization_Energy_ev 10.007

PM7_Energy_Gap_ev 9.514

PM7_Global_Hardness_ev 4.757

PM7_Global_Softness_ev 0.21021652301870927

PM7_Chemical_Potential_ev -5.25

PM7_Electronigativity_ev 5.25

PM7_Back_Donation_Energy_ev -1.18925

PM7_Electrophilicity_ev 2.8970464578515873

OPENEYE_Name [(2~{R})-3-[[(2~{R})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[8-[(1~{S},2~{R})-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC1CC1CCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC[C@H]1C[C@H]1CCCCCC)CO[P@@](=O)(OC[C@@H](CO)O)O

InChI 1/C39H75O10P/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-38(42)46-32-37(33-48-50(44,45)47-31-36(41)30-40)49-39(43)28-24-20-17-18-22-26-35-29-34(35)25-21-8-6-4-2/h34-37,40-41H,3-33H2,1-2H3,(H,44,45)/f/h44H

InChI_3D 1S/C39H75O10P/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-38(42)46-32-37(33-48-50(44,45)47-31-36(41)30-40)49-39(43)28-24-20-17-18-22-26-35-29-34(35)25-21-8-6-4-2/h34-37,40-41H,3-33H2,1-2H3,(H,44,45)/t34-,35+,36-,37-/m1/s1

AuxInfo 1/1/N:7,6,13,12,19,18,24,22,27,29,31,33,32,30,28,25,26,23,20,21,16,17,14,15,10,11,8,9,3,34,36,35,37,4,5,38,39,1,2,43,44,40,41,42,45,46,48,49,47,50/E:(44,45)/F:7,6,13,12,19,18,24,22,27,29,31,33,32,30,28,25,26,23,20,21,16,17,14,15,10,11,8,9,3,34,36,35,37,4,5,38,39,1,2,43,44,40,41,45,42,46,48,49,47,50/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17;s19;s20;s21s23;s24;s25;s27;s28;s29;s30;s31s32;;;;;s34s36;s35s37;d1;d2;;s34;s38;;s1s35;s2s39;s36;s37;d42s45s48s49;s3;s3;s4;s5;s6;s6;s6;s7;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;s36;s37;s37;s38;s39;s43;s44;s45;/rC:-6.9681,9.2624,0;-6.2049,6.4902,0;;1,0,0;.5,.8682,0;2.0398,-5.9092,0;-21.7412,11.8618,0;-7.953,9.4357,0;-5.4386,5.8477,0;1.1733,-.9849,0;-.841,1.9926,0;1.8665,-4.9244,0;-20.7563,11.6885,0;-8.9378,9.609,0;-4.6724,5.2051,0;1.3466,-1.9697,0;-1.6073,2.6351,0;1.6932,-3.9395,0;-19.7714,11.5152,0;-9.9227,9.7823,0;-3.9061,4.5626,0;1.5199,-2.9546,0;-2.3735,3.2776,0;-18.7866,11.3419,0;-10.9076,9.9556,0;-3.1398,3.9201,0;-17.8017,11.1686,0;-11.8925,10.1289,0;-16.8168,10.9954,0;-12.8773,10.3022,0;-15.8319,10.8221,0;-13.8622,10.4755,0;-14.8471,10.6488,0;-6.7732,1.9214,0;-7.2683,7.5566,0;-8.3057,3.2065,0;-8.5533,6.024,0;-7.5395,2.564,0;-7.9108,6.7903,0;-6.3256,10.0287,0;-6.0316,7.475,0;-10.4808,3.7252,0;-6.0069,1.2789,0;-8.182,1.7977,0;-10.6046,5.134,0;-6.6257,8.3229,0;-7.1445,6.1478,0;-9.072,3.849,0;-9.1958,5.2578,0;-9.8383,4.4915,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;.8831,1.1895,0;1.5473,-5.9959,0;2.5322,-5.8226,0;2.1264,-6.4017,0;-21.8278,11.3694,0;-21.6545,12.3542,0;-22.2336,11.9485,0;-7.8663,9.9282,0;-8.0396,8.9433,0;-5.1174,6.2308,0;-5.7599,5.4645,0;.6809,-1.0715,0;1.6657,-.8982,0;-1.1622,1.6095,0;-.5197,2.3757,0;2.3589,-4.8377,0;1.374,-5.011,0;-20.6697,12.181,0;-20.8429,11.1961,0;-8.8512,10.1015,0;-9.0245,9.1166,0;-4.3511,5.5883,0;-4.9936,4.822,0;.8541,-2.0564,0;1.839,-1.8831,0;-1.9285,2.252,0;-1.286,3.0182,0;2.1856,-3.8528,0;1.2007,-4.0261,0;-19.6848,12.0077,0;-19.8581,11.0228,0;-9.8361,10.2748,0;-10.0094,9.2899,0;-3.5848,4.9458,0;-4.2273,4.1795,0;1.0274,-3.0413,0;2.0123,-2.868,0;-2.6948,2.8945,0;-2.0523,3.6608,0;-18.6999,11.8344,0;-18.8732,10.8495,0;-10.8209,10.448,0;-10.9942,9.4632,0;-2.8186,4.3033,0;-3.4611,3.537,0;-17.715,11.6611,0;-17.8883,10.6762,0;-11.8058,10.6213,0;-11.9791,9.6365,0;-16.7302,11.4878,0;-16.9035,10.5029,0;-12.7907,10.7946,0;-12.964,9.8098,0;-15.7453,11.3145,0;-15.9186,10.3296,0;-13.9488,9.983,0;-13.7756,10.9679,0;-14.7604,11.1412,0;-14.9337,10.1563,0;-6.4519,2.3046,0;-7.0944,1.5383,0;-7.6514,7.8779,0;-6.8851,7.2353,0;-8.627,2.8233,0;-7.9845,3.5896,0;-8.1701,5.7028,0;-8.9364,6.3453,0;-7.2182,2.9471,0;-8.2939,7.1116,0;-5.5371,1.4501,0;-8.0108,1.3279,0;-11.0744,4.9628,0;

Duplicates DB03979_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03979_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03979_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03979_s0.sdf

Formula	C₃₉H₇₅O₁₀P
MW	734.99
InChIKey	JWIOKCJPLNKYBQ-UWJYMYAYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	125
Number_Heavy_Atoms	50
Number_Rings	1
Number_Bonds	125
Rotat_Bonds	42
Unbranched_Chain	15
Chiral_Centers	4
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	11.49
logP	9.7467
PSA	158.63
MR	204.362
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-627.86925
PM7_Total_Energy_ev	-8937.25995
PM7_Electronic_Energy_ev	-111355.71985
PM7_Dipole_Debye	4.56159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.007
PM7_LUMO_Energy_ev	-0.493
PM7_COSMO_Area_square_ang	720.4
PM7_COSMO_Volue_cubic_ang	1034.73
PM7_Electron_Affinity_ev	0.493
PM7_Ionization_Energy_ev	10.007
PM7_Energy_Gap_ev	9.514
PM7_Global_Hardness_ev	4.757
PM7_Global_Softness_ev	0.21021652301870927
PM7_Chemical_Potential_ev	-5.25
PM7_Electronigativity_ev	5.25
PM7_Back_Donation_Energy_ev	-1.18925
PM7_Electrophilicity_ev	2.8970464578515873
OPENEYE_Name	[(2~{R})-3-[[(2~{R})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[8-[(1~{S},2~{R})-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC1CC1CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC[C@H]1C[C@H]1CCCCCC)CO[P@@](=O)(OC[C@@H](CO)O)O
InChI	1/C39H75O10P/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-38(42)46-32-37(33-48-50(44,45)47-31-36(41)30-40)49-39(43)28-24-20-17-18-22-26-35-29-34(35)25-21-8-6-4-2/h34-37,40-41H,3-33H2,1-2H3,(H,44,45)/f/h44H
InChI_3D	1S/C39H75O10P/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-38(42)46-32-37(33-48-50(44,45)47-31-36(41)30-40)49-39(43)28-24-20-17-18-22-26-35-29-34(35)25-21-8-6-4-2/h34-37,40-41H,3-33H2,1-2H3,(H,44,45)/t34-,35+,36-,37-/m1/s1
AuxInfo	1/1/N:7,6,13,12,19,18,24,22,27,29,31,33,32,30,28,25,26,23,20,21,16,17,14,15,10,11,8,9,3,34,36,35,37,4,5,38,39,1,2,43,44,40,41,42,45,46,48,49,47,50/E:(44,45)/F:7,6,13,12,19,18,24,22,27,29,31,33,32,30,28,25,26,23,20,21,16,17,14,15,10,11,8,9,3,34,36,35,37,4,5,38,39,1,2,43,44,40,41,45,42,46,48,49,47,50/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17;s19;s20;s21s23;s24;s25;s27;s28;s29;s30;s31s32;;;;;s34s36;s35s37;d1;d2;;s34;s38;;s1s35;s2s39;s36;s37;d42s45s48s49;s3;s3;s4;s5;s6;s6;s6;s7;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;s36;s37;s37;s38;s39;s43;s44;s45;/rC:-6.9681,9.2624,0;-6.2049,6.4902,0;;1,0,0;.5,.8682,0;2.0398,-5.9092,0;-21.7412,11.8618,0;-7.953,9.4357,0;-5.4386,5.8477,0;1.1733,-.9849,0;-.841,1.9926,0;1.8665,-4.9244,0;-20.7563,11.6885,0;-8.9378,9.609,0;-4.6724,5.2051,0;1.3466,-1.9697,0;-1.6073,2.6351,0;1.6932,-3.9395,0;-19.7714,11.5152,0;-9.9227,9.7823,0;-3.9061,4.5626,0;1.5199,-2.9546,0;-2.3735,3.2776,0;-18.7866,11.3419,0;-10.9076,9.9556,0;-3.1398,3.9201,0;-17.8017,11.1686,0;-11.8925,10.1289,0;-16.8168,10.9954,0;-12.8773,10.3022,0;-15.8319,10.8221,0;-13.8622,10.4755,0;-14.8471,10.6488,0;-6.7732,1.9214,0;-7.2683,7.5566,0;-8.3057,3.2065,0;-8.5533,6.024,0;-7.5395,2.564,0;-7.9108,6.7903,0;-6.3256,10.0287,0;-6.0316,7.475,0;-10.4808,3.7252,0;-6.0069,1.2789,0;-8.182,1.7977,0;-10.6046,5.134,0;-6.6257,8.3229,0;-7.1445,6.1478,0;-9.072,3.849,0;-9.1958,5.2578,0;-9.8383,4.4915,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;.8831,1.1895,0;1.5473,-5.9959,0;2.5322,-5.8226,0;2.1264,-6.4017,0;-21.8278,11.3694,0;-21.6545,12.3542,0;-22.2336,11.9485,0;-7.8663,9.9282,0;-8.0396,8.9433,0;-5.1174,6.2308,0;-5.7599,5.4645,0;.6809,-1.0715,0;1.6657,-.8982,0;-1.1622,1.6095,0;-.5197,2.3757,0;2.3589,-4.8377,0;1.374,-5.011,0;-20.6697,12.181,0;-20.8429,11.1961,0;-8.8512,10.1015,0;-9.0245,9.1166,0;-4.3511,5.5883,0;-4.9936,4.822,0;.8541,-2.0564,0;1.839,-1.8831,0;-1.9285,2.252,0;-1.286,3.0182,0;2.1856,-3.8528,0;1.2007,-4.0261,0;-19.6848,12.0077,0;-19.8581,11.0228,0;-9.8361,10.2748,0;-10.0094,9.2899,0;-3.5848,4.9458,0;-4.2273,4.1795,0;1.0274,-3.0413,0;2.0123,-2.868,0;-2.6948,2.8945,0;-2.0523,3.6608,0;-18.6999,11.8344,0;-18.8732,10.8495,0;-10.8209,10.448,0;-10.9942,9.4632,0;-2.8186,4.3033,0;-3.4611,3.537,0;-17.715,11.6611,0;-17.8883,10.6762,0;-11.8058,10.6213,0;-11.9791,9.6365,0;-16.7302,11.4878,0;-16.9035,10.5029,0;-12.7907,10.7946,0;-12.964,9.8098,0;-15.7453,11.3145,0;-15.9186,10.3296,0;-13.9488,9.983,0;-13.7756,10.9679,0;-14.7604,11.1412,0;-14.9337,10.1563,0;-6.4519,2.3046,0;-7.0944,1.5383,0;-7.6514,7.8779,0;-6.8851,7.2353,0;-8.627,2.8233,0;-7.9845,3.5896,0;-8.1701,5.7028,0;-8.9364,6.3453,0;-7.2182,2.9471,0;-8.2939,7.1116,0;-5.5371,1.4501,0;-8.0108,1.3279,0;-11.0744,4.9628,0;
Duplicates	DB03979_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03979_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03979_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03979_s0.sdf