CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189961_s0 (104070)

Formula C₃₁H₆₁O₁₀P

MW 624.79

InChIKey SHJITKGNMNMLLJ-ACIDLTHQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 102

Rotat_Bonds 34

Unbranched_Chain 8

Chiral_Centers 3

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 7.92

logP 6.8719

PSA 158.63

MR 168.02

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -612.68068

PM7_Total_Energy_ev -7765.60688

PM7_Electronic_Energy_ev -83950.81053

PM7_Dipole_Debye 5.04036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.095

PM7_LUMO_Energy_ev -0.535

PM7_COSMO_Area_square_ang 633.35

PM7_COSMO_Volue_cubic_ang 845.2

PM7_Electron_Affinity_ev 0.535

PM7_Ionization_Energy_ev 10.095

PM7_Energy_Gap_ev 9.56

PM7_Global_Hardness_ev 4.78

PM7_Global_Softness_ev 0.20920502092050208

PM7_Chemical_Potential_ev -5.315

PM7_Electronigativity_ev 5.315

PM7_Back_Donation_Energy_ev -1.195

PM7_Electrophilicity_ev 2.9549398535564855

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] (10~{R})-10-methyldodecanoate

SMILES C(=O)(CCCCCCCCC(C)CC)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCC(C)C

Canonical_SMILES OC[C@@H](CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCCCC(C)C)COC(=O)CCCCCCCC[C@@H](CC)C)O)O

InChI 1/C31H61O10P/c1-5-27(4)19-15-11-7-9-12-16-20-30(34)38-24-29(25-40-42(36,37)39-23-28(33)22-32)41-31(35)21-17-13-8-6-10-14-18-26(2)3/h26-29,32-33H,5-25H2,1-4H3,(H,36,37)/f/h36H

InChI_3D 1S/C31H61O10P/c1-5-27(4)19-15-11-7-9-12-16-20-30(34)38-24-29(25-40-42(36,37)39-23-28(33)22-32)41-31(35)21-17-13-8-6-10-14-18-26(2)3/h26-29,32-33H,5-25H2,1-4H3,(H,36,37)/t27-,28+,29-/m1/s1

AuxInfo 1/1/N:3,4,5,6,9,17,16,15,14,19,18,12,13,20,21,10,11,22,23,7,8,24,26,25,27,28,29,30,31,1,2,35,36,32,33,34,37,38,40,41,39,42/E:(2,3)(36,37)/F:3,4,5,6,9,17,16,15,14,19,18,12,13,20,21,10,11,22,23,7,8,24,26,25,27,28,29,30,31,1,2,35,36,32,33,37,34,38,40,41,39,42/E:(2,3)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s19;s18;s20;s21;;;;;s4s5s22;s6s9s23;s24s26;s25s27;d1;d2;;s24;s30;;s1s25;s2s31;s26;s27;d34s37s40s41;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;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;s29;s30;s31;s35;s36;s37;/rC:;-1.2321,2.5981,0;-5.866,-8.1603,0;-9.5263,6.232,0;-9.8923,7.5981,0;-5.7321,-5.9282,0;-.5,-.866,0;-2.0981,3.0981,0;-5.366,-7.2942,0;-1.366,-.366,0;-2.9641,3.5981,0;-1.866,-1.2321,0;-3.8301,4.0981,0;-2.366,-2.0981,0;-4.6962,4.5981,0;-2.866,-2.9641,0;-5.5622,5.0981,0;-3.366,-3.8301,0;-6.4282,5.5981,0;-7.2942,6.0981,0;-3.866,-4.6962,0;-8.1603,6.5981,0;-4.366,-5.5622,0;-1.4641,7.1962,0;0,1.7321,0;.268,6.1962,0;1,3.4641,0;-9.0263,7.0981,0;-4.866,-6.4282,0;-.5981,6.6962,0;.5,2.5981,0;1,0,0;-1.2321,1.5981,0;2.5,6.0622,0;-2.3301,7.6962,0;-.0981,7.5622,0;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;-6.299,-7.9103,0;-5.433,-8.4103,0;-6.116,-8.5933,0;-9.0933,5.982,0;-9.9593,6.482,0;-9.7763,5.799,0;-10.1423,7.1651,0;-9.6423,8.0311,0;-10.3253,7.8481,0;-5.4821,-5.4952,0;-5.9821,-6.3612,0;-6.1651,-5.6782,0;-.067,-1.116,0;-.75,-1.299,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-4.933,-7.5442,0;-5.799,-7.0442,0;-1.799,-.116,0;-1.116,.067,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-1.433,-1.4821,0;-2.299,-.9821,0;-3.5801,4.5311,0;-4.0801,3.6651,0;-2.799,-1.8481,0;-1.933,-2.3481,0;-4.4462,5.0311,0;-4.9462,4.1651,0;-3.299,-2.7141,0;-2.433,-3.2141,0;-5.3122,5.5311,0;-5.8122,4.6651,0;-3.799,-3.5801,0;-2.933,-4.0801,0;-6.1782,6.0311,0;-6.6782,5.1651,0;-7.0442,6.5311,0;-7.5442,5.6651,0;-4.299,-4.4462,0;-3.433,-4.9462,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-4.799,-5.3122,0;-3.933,-5.8122,0;-1.7141,6.7631,0;-1.2141,7.6292,0;.433,1.4821,0;-.433,1.9821,0;.518,6.6292,0;.018,5.7631,0;.567,3.7141,0;1.433,3.2141,0;-8.7763,7.5311,0;-4.433,-6.6782,0;-.8481,6.2631,0;.933,2.3481,0;-2.7631,7.4462,0;-.3481,7.9952,0;3.299,4.9462,0;

Duplicates ChEBI189961_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189961_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189961_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189961_s0.sdf

Formula	C₃₁H₆₁O₁₀P
MW	624.79
InChIKey	SHJITKGNMNMLLJ-ACIDLTHQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	102
Rotat_Bonds	34
Unbranched_Chain	8
Chiral_Centers	3
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	7.92
logP	6.8719
PSA	158.63
MR	168.02
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-612.68068
PM7_Total_Energy_ev	-7765.60688
PM7_Electronic_Energy_ev	-83950.81053
PM7_Dipole_Debye	5.04036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.095
PM7_LUMO_Energy_ev	-0.535
PM7_COSMO_Area_square_ang	633.35
PM7_COSMO_Volue_cubic_ang	845.2
PM7_Electron_Affinity_ev	0.535
PM7_Ionization_Energy_ev	10.095
PM7_Energy_Gap_ev	9.56
PM7_Global_Hardness_ev	4.78
PM7_Global_Softness_ev	0.20920502092050208
PM7_Chemical_Potential_ev	-5.315
PM7_Electronigativity_ev	5.315
PM7_Back_Donation_Energy_ev	-1.195
PM7_Electrophilicity_ev	2.9549398535564855
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] (10~{R})-10-methyldodecanoate
SMILES	C(=O)(CCCCCCCCC(C)CC)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCC(C)C
Canonical_SMILES	OC[C@@H](CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCCCC(C)C)COC(=O)CCCCCCCC[C@@H](CC)C)O)O
InChI	1/C31H61O10P/c1-5-27(4)19-15-11-7-9-12-16-20-30(34)38-24-29(25-40-42(36,37)39-23-28(33)22-32)41-31(35)21-17-13-8-6-10-14-18-26(2)3/h26-29,32-33H,5-25H2,1-4H3,(H,36,37)/f/h36H
InChI_3D	1S/C31H61O10P/c1-5-27(4)19-15-11-7-9-12-16-20-30(34)38-24-29(25-40-42(36,37)39-23-28(33)22-32)41-31(35)21-17-13-8-6-10-14-18-26(2)3/h26-29,32-33H,5-25H2,1-4H3,(H,36,37)/t27-,28+,29-/m1/s1
AuxInfo	1/1/N:3,4,5,6,9,17,16,15,14,19,18,12,13,20,21,10,11,22,23,7,8,24,26,25,27,28,29,30,31,1,2,35,36,32,33,34,37,38,40,41,39,42/E:(2,3)(36,37)/F:3,4,5,6,9,17,16,15,14,19,18,12,13,20,21,10,11,22,23,7,8,24,26,25,27,28,29,30,31,1,2,35,36,32,33,37,34,38,40,41,39,42/E:(2,3)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s19;s18;s20;s21;;;;;s4s5s22;s6s9s23;s24s26;s25s27;d1;d2;;s24;s30;;s1s25;s2s31;s26;s27;d34s37s40s41;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;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;s29;s30;s31;s35;s36;s37;/rC:;-1.2321,2.5981,0;-5.866,-8.1603,0;-9.5263,6.232,0;-9.8923,7.5981,0;-5.7321,-5.9282,0;-.5,-.866,0;-2.0981,3.0981,0;-5.366,-7.2942,0;-1.366,-.366,0;-2.9641,3.5981,0;-1.866,-1.2321,0;-3.8301,4.0981,0;-2.366,-2.0981,0;-4.6962,4.5981,0;-2.866,-2.9641,0;-5.5622,5.0981,0;-3.366,-3.8301,0;-6.4282,5.5981,0;-7.2942,6.0981,0;-3.866,-4.6962,0;-8.1603,6.5981,0;-4.366,-5.5622,0;-1.4641,7.1962,0;0,1.7321,0;.268,6.1962,0;1,3.4641,0;-9.0263,7.0981,0;-4.866,-6.4282,0;-.5981,6.6962,0;.5,2.5981,0;1,0,0;-1.2321,1.5981,0;2.5,6.0622,0;-2.3301,7.6962,0;-.0981,7.5622,0;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;-6.299,-7.9103,0;-5.433,-8.4103,0;-6.116,-8.5933,0;-9.0933,5.982,0;-9.9593,6.482,0;-9.7763,5.799,0;-10.1423,7.1651,0;-9.6423,8.0311,0;-10.3253,7.8481,0;-5.4821,-5.4952,0;-5.9821,-6.3612,0;-6.1651,-5.6782,0;-.067,-1.116,0;-.75,-1.299,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-4.933,-7.5442,0;-5.799,-7.0442,0;-1.799,-.116,0;-1.116,.067,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-1.433,-1.4821,0;-2.299,-.9821,0;-3.5801,4.5311,0;-4.0801,3.6651,0;-2.799,-1.8481,0;-1.933,-2.3481,0;-4.4462,5.0311,0;-4.9462,4.1651,0;-3.299,-2.7141,0;-2.433,-3.2141,0;-5.3122,5.5311,0;-5.8122,4.6651,0;-3.799,-3.5801,0;-2.933,-4.0801,0;-6.1782,6.0311,0;-6.6782,5.1651,0;-7.0442,6.5311,0;-7.5442,5.6651,0;-4.299,-4.4462,0;-3.433,-4.9462,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-4.799,-5.3122,0;-3.933,-5.8122,0;-1.7141,6.7631,0;-1.2141,7.6292,0;.433,1.4821,0;-.433,1.9821,0;.518,6.6292,0;.018,5.7631,0;.567,3.7141,0;1.433,3.2141,0;-8.7763,7.5311,0;-4.433,-6.6782,0;-.8481,6.2631,0;.933,2.3481,0;-2.7631,7.4462,0;-.3481,7.9952,0;3.299,4.9462,0;
Duplicates	ChEBI189961_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189961_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189961_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189961_s0.sdf