CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186734_s0_p0 (101231)

Formula C₃₄H₇₀NO₇P

MW 635.9

InChIKey AGSQYSOGGODQJI-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 112

Rotat_Bonds 37

Unbranched_Chain 26

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 9.95

logP 9.7199

PSA 130.28

MR 183.113

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -469.31369

PM7_Total_Energy_ev -7554.33811

PM7_Electronic_Energy_ev -92860.92969

PM7_Dipole_Debye 7.24295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev -0.249

PM7_COSMO_Area_square_ang 624.77

PM7_COSMO_Volue_cubic_ang 923.87

PM7_Electron_Affinity_ev 0.249

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 8.982

PM7_Global_Hardness_ev 4.491

PM7_Global_Softness_ev 0.22266755733689603

PM7_Chemical_Potential_ev -4.74

PM7_Electronigativity_ev 4.74

PM7_Back_Donation_Energy_ev -1.12275

PM7_Electrophilicity_ev 2.5014028056112223

OPENEYE_Name 2-aminoethyl [(2~{R})-2-hydroxy-3-[(~{Z},2~{S})-2-methoxyoctacos-21-enoxy]propyl] hydrogen phosphate

SMILES C(=CCCCCCCCCCCCCCCCCCCC(COCC(COP(=O)(O)OCCN)O)OC)CCCCCC

Canonical_SMILES CCCCCC/C=CCCCCCCCCCCCCCCCCCC[C@@H](COC[C@H](CO[P@](=O)(OCCN)O)O)OC

InChI 1/C34H70NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-34(39-2)32-40-30-33(36)31-42-43(37,38)41-29-28-35/h8-9,33-34,36H,3-7,10-32,35H2,1-2H3,(H,37,38)/f/h37H

InChI_3D 1S/C34H70NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-34(39-2)32-40-30-33(36)31-42-43(37,38)41-29-28-35/h8-9,33-34,36H,3-7,10-32,35H2,1-2H3,(H,37,38)/b9-8-/t33-,34+/m1/s1

AuxInfo 1/1/N:3,4,7,10,11,8,5,1,2,6,9,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,31,32,30,34,33,35,37,36,38,39,40,41,42,43/E:(37,38)/F:3,4,7,10,11,8,5,1,2,6,9,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,31,32,30,34,33,35,37,38,36,39,40,41,42,43/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s5;s6;s7;s8s10;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;;s28;;;;s27s30;s31s32;s28;;s34;;s4s33;s30s31;s29;s32;d36s38s41s42;s1;s2;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;s34;s35;s35;s37;s38;/rC:;-.5,-.866,0;-3,5.1962,0;7.2679,-18.3205,0;-.5,.866,0;0,-1.7321,0;-2.5,4.3301,0;-1,1.7321,0;.5,-2.5981,0;-2,3.4641,0;-1.5,2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;4,-8.6603,0;4.5,-9.5263,0;5,-10.3923,0;5.5,-11.2583,0;6,-12.1244,0;6.5,-12.9904,0;7,-13.8564,0;7.5,-14.7224,0;8,-15.5885,0;8.5,-16.4545,0;9.9019,-24.8827,0;10.7679,-24.3827,0;9.5,-18.1865,0;10.5,-19.9186,0;11.5,-21.6506,0;9,-17.3205,0;11,-20.7846,0;9.0359,-25.3827,0;13,-24.2487,0;10.134,-21.2846,0;13.366,-22.8827,0;8.134,-17.8205,0;10,-19.0526,0;11.634,-23.8827,0;12,-22.5167,0;12.5,-23.3827,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;7.0179,-17.8875,0;7.5179,-18.7535,0;6.8349,-18.5705,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.933,-7.5442,0;3.067,-8.0442,0;4.433,-8.4103,0;3.567,-8.9103,0;4.933,-9.2763,0;4.067,-9.7763,0;5.433,-10.1423,0;4.567,-10.6423,0;5.933,-11.0083,0;5.067,-11.5083,0;6.433,-11.8744,0;5.567,-12.3744,0;6.067,-13.2404,0;6.933,-12.7404,0;6.567,-14.1064,0;7.433,-13.6064,0;7.067,-14.9724,0;7.933,-14.4724,0;7.567,-15.8385,0;8.433,-15.3385,0;8.067,-16.7045,0;8.933,-16.2045,0;9.6519,-24.4497,0;10.1519,-25.3157,0;11.0179,-24.8157,0;10.5179,-23.9497,0;9.067,-18.4365,0;9.933,-17.9365,0;10.933,-19.6686,0;10.067,-20.1686,0;11.067,-21.9006,0;11.933,-21.4006,0;9.433,-17.0705,0;11.433,-20.5346,0;8.6029,-25.1327,0;9.0359,-25.8827,0;9.7009,-21.0346,0;13.799,-23.1327,0;

Duplicates ChEBI186734_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186734_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186734_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186734_s0_p0.sdf

Formula	C₃₄H₇₀NO₇P
MW	635.9
InChIKey	AGSQYSOGGODQJI-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	112
Rotat_Bonds	37
Unbranched_Chain	26
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	9.95
logP	9.7199
PSA	130.28
MR	183.113
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-469.31369
PM7_Total_Energy_ev	-7554.33811
PM7_Electronic_Energy_ev	-92860.92969
PM7_Dipole_Debye	7.24295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	-0.249
PM7_COSMO_Area_square_ang	624.77
PM7_COSMO_Volue_cubic_ang	923.87
PM7_Electron_Affinity_ev	0.249
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	8.982
PM7_Global_Hardness_ev	4.491
PM7_Global_Softness_ev	0.22266755733689603
PM7_Chemical_Potential_ev	-4.74
PM7_Electronigativity_ev	4.74
PM7_Back_Donation_Energy_ev	-1.12275
PM7_Electrophilicity_ev	2.5014028056112223
OPENEYE_Name	2-aminoethyl [(2~{R})-2-hydroxy-3-[(~{Z},2~{S})-2-methoxyoctacos-21-enoxy]propyl] hydrogen phosphate
SMILES	C(=CCCCCCCCCCCCCCCCCCCC(COCC(COP(=O)(O)OCCN)O)OC)CCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCCCCCCCCCCCC[C@@H](COC[C@H](CO[P@](=O)(OCCN)O)O)OC
InChI	1/C34H70NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-34(39-2)32-40-30-33(36)31-42-43(37,38)41-29-28-35/h8-9,33-34,36H,3-7,10-32,35H2,1-2H3,(H,37,38)/f/h37H
InChI_3D	1S/C34H70NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-34(39-2)32-40-30-33(36)31-42-43(37,38)41-29-28-35/h8-9,33-34,36H,3-7,10-32,35H2,1-2H3,(H,37,38)/b9-8-/t33-,34+/m1/s1
AuxInfo	1/1/N:3,4,7,10,11,8,5,1,2,6,9,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,31,32,30,34,33,35,37,36,38,39,40,41,42,43/E:(37,38)/F:3,4,7,10,11,8,5,1,2,6,9,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,31,32,30,34,33,35,37,38,36,39,40,41,42,43/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s5;s6;s7;s8s10;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;;s28;;;;s27s30;s31s32;s28;;s34;;s4s33;s30s31;s29;s32;d36s38s41s42;s1;s2;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;s34;s35;s35;s37;s38;/rC:;-.5,-.866,0;-3,5.1962,0;7.2679,-18.3205,0;-.5,.866,0;0,-1.7321,0;-2.5,4.3301,0;-1,1.7321,0;.5,-2.5981,0;-2,3.4641,0;-1.5,2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;4,-8.6603,0;4.5,-9.5263,0;5,-10.3923,0;5.5,-11.2583,0;6,-12.1244,0;6.5,-12.9904,0;7,-13.8564,0;7.5,-14.7224,0;8,-15.5885,0;8.5,-16.4545,0;9.9019,-24.8827,0;10.7679,-24.3827,0;9.5,-18.1865,0;10.5,-19.9186,0;11.5,-21.6506,0;9,-17.3205,0;11,-20.7846,0;9.0359,-25.3827,0;13,-24.2487,0;10.134,-21.2846,0;13.366,-22.8827,0;8.134,-17.8205,0;10,-19.0526,0;11.634,-23.8827,0;12,-22.5167,0;12.5,-23.3827,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;7.0179,-17.8875,0;7.5179,-18.7535,0;6.8349,-18.5705,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.933,-7.5442,0;3.067,-8.0442,0;4.433,-8.4103,0;3.567,-8.9103,0;4.933,-9.2763,0;4.067,-9.7763,0;5.433,-10.1423,0;4.567,-10.6423,0;5.933,-11.0083,0;5.067,-11.5083,0;6.433,-11.8744,0;5.567,-12.3744,0;6.067,-13.2404,0;6.933,-12.7404,0;6.567,-14.1064,0;7.433,-13.6064,0;7.067,-14.9724,0;7.933,-14.4724,0;7.567,-15.8385,0;8.433,-15.3385,0;8.067,-16.7045,0;8.933,-16.2045,0;9.6519,-24.4497,0;10.1519,-25.3157,0;11.0179,-24.8157,0;10.5179,-23.9497,0;9.067,-18.4365,0;9.933,-17.9365,0;10.933,-19.6686,0;10.067,-20.1686,0;11.067,-21.9006,0;11.933,-21.4006,0;9.433,-17.0705,0;11.433,-20.5346,0;8.6029,-25.1327,0;9.0359,-25.8827,0;9.7009,-21.0346,0;13.799,-23.1327,0;
Duplicates	ChEBI186734_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186734_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186734_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186734_s0_p0.sdf