CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186875_s0 (101358)

Formula C₂₈H₅₅O₁₂P

MW 614.71

InChIKey DKQHHQKSUPFNHU-ACIDLTHQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 41

Number_Rings 1

Number_Bonds 96

Rotat_Bonds 32

Unbranched_Chain 18

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 3.86

logP 2.8624

PSA 213.25

MR 154.847

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -676.48641

PM7_Total_Energy_ev -7906.20779

PM7_Electronic_Energy_ev -81871.941

PM7_Dipole_Debye 3.28576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.097

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 613.12

PM7_COSMO_Volue_cubic_ang 774.37

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 10.097

PM7_Energy_Gap_ev 9.239

PM7_Global_Hardness_ev 4.6195

PM7_Global_Softness_ev 0.21647364433380237

PM7_Chemical_Potential_ev -5.4775

PM7_Electronigativity_ev 5.4775

PM7_Back_Donation_Energy_ev -1.154875

PM7_Electrophilicity_ev 3.2474300519536747

OPENEYE_Name [(2~{R})-2-hydroxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] nonadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C28H55O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(30)38-19-21(29)20-39-41(36,37)40-28-26(34)24(32)23(31)25(33)27(28)35/h21,23-29,31-35H,2-20H2,1H3,(H,36,37)/f/h36H

InChI_3D 1S/C28H55O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(30)38-19-21(29)20-39-41(36,37)40-28-26(34)24(32)23(31)25(33)27(28)35/h21,23-29,31-35H,2-20H2,1H3,(H,36,37)/t21-,23-,24-,25+,26+,27-,28-/m1/s1

AuxInfo 1/1/N:8,10,12,14,16,18,20,22,24,25,23,21,19,17,15,13,11,9,26,27,28,1,2,3,4,5,6,7,36,29,31,32,33,34,35,30,37,38,40,39,41/E:(24,25)(26,27)(32,33)(34,35)(36,37)/F:8,10,12,14,16,18,20,22,24,25,23,21,19,17,15,13,11,9,26,27,28,1,2,3,4,5,6,7,36,29,31,32,33,34,35,37,30,38,40,39,41/E:(24,25)(26,27)(32,33)(34,35)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;;;s26s27;d1;;s2;s3;s4;s5;s6;s28;;s1s26;s7;s27;d30s37s39s40;s2;s3;s4;s5;s6;s7;s8;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;s31;s32;s33;s34;s35;s36;s37;/rC:2.9924,6.9948,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;16.7585,18.5921,0;3.7572,7.6391,0;15.9937,17.9478,0;4.522,8.2834,0;15.2289,17.3035,0;5.2868,8.9277,0;14.4641,16.6592,0;6.0516,9.572,0;13.6993,16.0149,0;6.8163,10.2163,0;12.9346,15.3707,0;7.5811,10.8606,0;12.1698,14.7264,0;8.3459,11.5049,0;11.405,14.0821,0;9.1107,12.1492,0;10.6402,13.4378,0;9.8755,12.7935,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;3.168,6.0104,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;1.1668,5.2816,0;-2.4161,4.8783,0;2.0521,7.335,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;17.0806,18.2097,0;16.4363,18.9745,0;17.1408,18.9143,0;4.0794,7.2567,0;3.4351,8.0215,0;15.6715,18.3302,0;16.3158,17.5654,0;4.8442,7.901,0;4.1999,8.6658,0;14.9068,17.6859,0;15.551,16.9211,0;5.6089,8.5453,0;4.9646,9.3101,0;14.142,17.0416,0;14.7863,16.2769,0;6.3737,9.1896,0;5.7294,9.9544,0;13.3772,16.3973,0;14.0215,15.6326,0;7.1385,9.8339,0;6.4942,10.5987,0;12.6124,15.753,0;13.2567,14.9883,0;7.9033,10.4782,0;7.259,11.243,0;11.8476,15.1088,0;12.4919,14.344,0;8.668,11.1225,0;8.0238,11.8873,0;11.0829,14.4645,0;11.7272,13.6997,0;9.4328,11.7668,0;8.7885,12.5316,0;10.3181,13.8202,0;10.9624,13.0554,0;10.1976,12.4111,0;9.5533,13.1759,0;1.6095,6.3083,0;.9652,7.0731,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;1.6591,5.3694,0;-2.9083,4.7905,0;

Duplicates ChEBI186875_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186875_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186875_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186875_s0.sdf

Formula	C₂₈H₅₅O₁₂P
MW	614.71
InChIKey	DKQHHQKSUPFNHU-ACIDLTHQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	41
Number_Rings	1
Number_Bonds	96
Rotat_Bonds	32
Unbranched_Chain	18
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	3.86
logP	2.8624
PSA	213.25
MR	154.847
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-676.48641
PM7_Total_Energy_ev	-7906.20779
PM7_Electronic_Energy_ev	-81871.941
PM7_Dipole_Debye	3.28576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.097
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	613.12
PM7_COSMO_Volue_cubic_ang	774.37
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	10.097
PM7_Energy_Gap_ev	9.239
PM7_Global_Hardness_ev	4.6195
PM7_Global_Softness_ev	0.21647364433380237
PM7_Chemical_Potential_ev	-5.4775
PM7_Electronigativity_ev	5.4775
PM7_Back_Donation_Energy_ev	-1.154875
PM7_Electrophilicity_ev	3.2474300519536747
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] nonadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C28H55O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(30)38-19-21(29)20-39-41(36,37)40-28-26(34)24(32)23(31)25(33)27(28)35/h21,23-29,31-35H,2-20H2,1H3,(H,36,37)/f/h36H
InChI_3D	1S/C28H55O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(30)38-19-21(29)20-39-41(36,37)40-28-26(34)24(32)23(31)25(33)27(28)35/h21,23-29,31-35H,2-20H2,1H3,(H,36,37)/t21-,23-,24-,25+,26+,27-,28-/m1/s1
AuxInfo	1/1/N:8,10,12,14,16,18,20,22,24,25,23,21,19,17,15,13,11,9,26,27,28,1,2,3,4,5,6,7,36,29,31,32,33,34,35,30,37,38,40,39,41/E:(24,25)(26,27)(32,33)(34,35)(36,37)/F:8,10,12,14,16,18,20,22,24,25,23,21,19,17,15,13,11,9,26,27,28,1,2,3,4,5,6,7,36,29,31,32,33,34,35,37,30,38,40,39,41/E:(24,25)(26,27)(32,33)(34,35)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;;;s26s27;d1;;s2;s3;s4;s5;s6;s28;;s1s26;s7;s27;d30s37s39s40;s2;s3;s4;s5;s6;s7;s8;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;s31;s32;s33;s34;s35;s36;s37;/rC:2.9924,6.9948,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;16.7585,18.5921,0;3.7572,7.6391,0;15.9937,17.9478,0;4.522,8.2834,0;15.2289,17.3035,0;5.2868,8.9277,0;14.4641,16.6592,0;6.0516,9.572,0;13.6993,16.0149,0;6.8163,10.2163,0;12.9346,15.3707,0;7.5811,10.8606,0;12.1698,14.7264,0;8.3459,11.5049,0;11.405,14.0821,0;9.1107,12.1492,0;10.6402,13.4378,0;9.8755,12.7935,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;3.168,6.0104,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;1.1668,5.2816,0;-2.4161,4.8783,0;2.0521,7.335,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;17.0806,18.2097,0;16.4363,18.9745,0;17.1408,18.9143,0;4.0794,7.2567,0;3.4351,8.0215,0;15.6715,18.3302,0;16.3158,17.5654,0;4.8442,7.901,0;4.1999,8.6658,0;14.9068,17.6859,0;15.551,16.9211,0;5.6089,8.5453,0;4.9646,9.3101,0;14.142,17.0416,0;14.7863,16.2769,0;6.3737,9.1896,0;5.7294,9.9544,0;13.3772,16.3973,0;14.0215,15.6326,0;7.1385,9.8339,0;6.4942,10.5987,0;12.6124,15.753,0;13.2567,14.9883,0;7.9033,10.4782,0;7.259,11.243,0;11.8476,15.1088,0;12.4919,14.344,0;8.668,11.1225,0;8.0238,11.8873,0;11.0829,14.4645,0;11.7272,13.6997,0;9.4328,11.7668,0;8.7885,12.5316,0;10.3181,13.8202,0;10.9624,13.0554,0;10.1976,12.4111,0;9.5533,13.1759,0;1.6095,6.3083,0;.9652,7.0731,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;1.6591,5.3694,0;-2.9083,4.7905,0;
Duplicates	ChEBI186875_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186875_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186875_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186875_s0.sdf