CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49253 (14205)

Formula C₁₈H₃₇O₇P

MW 396.46

InChIKey UELBXEKQONEDKM-GXSSWUEZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 22

Unbranched_Chain 8

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.34

logP 4.3911

PSA 134.1

MR 103.646

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -451.15762

PM7_Total_Energy_ev -4958.56989

PM7_Electronic_Energy_ev -37478.47065

PM7_Dipole_Debye 0.56613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.91

PM7_LUMO_Energy_ev -0.334

PM7_COSMO_Area_square_ang 465.18

PM7_COSMO_Volue_cubic_ang 512.19

PM7_Electron_Affinity_ev 0.334

PM7_Ionization_Energy_ev 9.91

PM7_Energy_Gap_ev 9.576

PM7_Global_Hardness_ev 4.788

PM7_Global_Softness_ev 0.20885547201336674

PM7_Chemical_Potential_ev -5.122

PM7_Electronigativity_ev 5.122

PM7_Back_Donation_Energy_ev -1.197

PM7_Electrophilicity_ev 2.7396495405179615

OPENEYE_Name (9~{S},10~{S})-10-hydroxy-9-phosphonooxy-octadecanoic acid

SMILES C(=O)(CCCCCCCC(C(CCCCCCCC)O)OP(=O)(O)O)O

Canonical_SMILES CCCCCCCC[C@@H]([C@@H](OP(=O)(O)O)CCCCCCCC(=O)O)O

InChI 1/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/f/h20,22-23H

InChI_3D 1S/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/t16-,17-/m0/s1

AuxInfo 1/1/N:2,4,6,8,10,9,12,11,7,13,14,5,15,16,3,17,18,1,22,19,21,20,23,24,25,26/E:(20,21)(22,23,24)/F:2,4,6,8,10,9,12,11,7,13,14,5,15,16,3,17,18,1,22,21,19,23,24,20,25,26/E:(22,23)/rA:63cCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s11;s13;s14;s15;s16s17;d1;;s1;s17;;;s18;d20s23s24s25;s2;s2;s2;s3;s3;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;s18;s21;s22;s23;s24;/rC:;-8.5,-14.7224,0;-.5,-.866,0;-8,-13.8564,0;-1,-1.7321,0;-7.5,-12.9904,0;-1.5,-2.5981,0;-7,-12.1244,0;-2,-3.4641,0;-6.5,-11.2583,0;-2.5,-4.3301,0;-6,-10.3923,0;-5.5,-9.5263,0;-3,-5.1962,0;-5,-8.6603,0;-3.5,-6.0622,0;-4.5,-7.7942,0;-4,-6.9282,0;1,0,0;-1.4019,-8.4282,0;-.5,.866,0;-5.366,-7.2942,0;-2.768,-8.7942,0;-1.768,-7.0622,0;-3.134,-7.4282,0;-2.268,-7.9282,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-.067,-1.116,0;-.933,-.616,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-.25,1.299,0;-5.799,-7.5442,0;-2.518,-9.2272,0;-2.018,-6.6292,0;

Duplicates ChEBI49253;ChEBI85632

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49253.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49253.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49253.sdf

Formula	C₁₈H₃₇O₇P
MW	396.46
InChIKey	UELBXEKQONEDKM-GXSSWUEZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	22
Unbranched_Chain	8
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.34
logP	4.3911
PSA	134.1
MR	103.646
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-451.15762
PM7_Total_Energy_ev	-4958.56989
PM7_Electronic_Energy_ev	-37478.47065
PM7_Dipole_Debye	0.56613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.91
PM7_LUMO_Energy_ev	-0.334
PM7_COSMO_Area_square_ang	465.18
PM7_COSMO_Volue_cubic_ang	512.19
PM7_Electron_Affinity_ev	0.334
PM7_Ionization_Energy_ev	9.91
PM7_Energy_Gap_ev	9.576
PM7_Global_Hardness_ev	4.788
PM7_Global_Softness_ev	0.20885547201336674
PM7_Chemical_Potential_ev	-5.122
PM7_Electronigativity_ev	5.122
PM7_Back_Donation_Energy_ev	-1.197
PM7_Electrophilicity_ev	2.7396495405179615
OPENEYE_Name	(9~{S},10~{S})-10-hydroxy-9-phosphonooxy-octadecanoic acid
SMILES	C(=O)(CCCCCCCC(C(CCCCCCCC)O)OP(=O)(O)O)O
Canonical_SMILES	CCCCCCCC[C@@H]([C@@H](OP(=O)(O)O)CCCCCCCC(=O)O)O
InChI	1/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/f/h20,22-23H
InChI_3D	1S/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/t16-,17-/m0/s1
AuxInfo	1/1/N:2,4,6,8,10,9,12,11,7,13,14,5,15,16,3,17,18,1,22,19,21,20,23,24,25,26/E:(20,21)(22,23,24)/F:2,4,6,8,10,9,12,11,7,13,14,5,15,16,3,17,18,1,22,21,19,23,24,20,25,26/E:(22,23)/rA:63cCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s11;s13;s14;s15;s16s17;d1;;s1;s17;;;s18;d20s23s24s25;s2;s2;s2;s3;s3;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;s18;s21;s22;s23;s24;/rC:;-8.5,-14.7224,0;-.5,-.866,0;-8,-13.8564,0;-1,-1.7321,0;-7.5,-12.9904,0;-1.5,-2.5981,0;-7,-12.1244,0;-2,-3.4641,0;-6.5,-11.2583,0;-2.5,-4.3301,0;-6,-10.3923,0;-5.5,-9.5263,0;-3,-5.1962,0;-5,-8.6603,0;-3.5,-6.0622,0;-4.5,-7.7942,0;-4,-6.9282,0;1,0,0;-1.4019,-8.4282,0;-.5,.866,0;-5.366,-7.2942,0;-2.768,-8.7942,0;-1.768,-7.0622,0;-3.134,-7.4282,0;-2.268,-7.9282,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-.067,-1.116,0;-.933,-.616,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-.25,1.299,0;-5.799,-7.5442,0;-2.518,-9.2272,0;-2.018,-6.6292,0;
Duplicates	ChEBI49253;ChEBI85632
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49253.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49253.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49253.sdf