CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190192_s0_t1 (104286)

Formula C₃₂H₅₈NO₇P

MW 599.79

InChIKey MJLDEUVUIHSXNH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 99

Rotat_Bonds 30

Unbranched_Chain 23

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.61

logP 7.4364

PSA 112.1

MR 170.859

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -354.8269

PM7_Total_Energy_ev -7143.49138

PM7_Electronic_Energy_ev -81213.73491

PM7_Dipole_Debye 19.38291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.815

PM7_LUMO_Energy_ev -1.13

PM7_COSMO_Area_square_ang 594.95

PM7_COSMO_Volue_cubic_ang 852.02

PM7_Electron_Affinity_ev 1.13

PM7_Ionization_Energy_ev 7.815

PM7_Energy_Gap_ev 6.685

PM7_Global_Hardness_ev 3.3425

PM7_Global_Softness_ev 0.2991772625280479

PM7_Chemical_Potential_ev -4.4725

PM7_Electronigativity_ev 4.4725

PM7_Back_Donation_Energy_ev -0.835625

PM7_Electrophilicity_ev 2.992259723261032

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(2~{E},6~{E},9~{E},12~{E})-tetracosa-2,6,9,12-tetraenoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCCC=CC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O)CC=CCC=CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCC/C=C/C/C=C/C/C=C/CC/C=C/C(=O)OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O

InChI 1/C32H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32(35)38-29-31(34)30-40-41(36,37)39-28-27-33(2,3)4/h15-16,18-19,21-22,25-26,31,34H,5-14,17,20,23-24,27-30H2,1-4H3

InChI_3D 1S/C32H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32(35)38-29-31(34)30-40-41(36,37)39-28-27-33(2,3)4/h15-16,18-19,21-22,25-26,31,34H,5-14,17,20,23-24,27-30H2,1-4H3/p+1/b16-15+,19-18+,22-21+,26-25+/t31-/m1/s1

AuxInfo 1/0/N:10,11,12,13,19,21,23,25,27,26,24,22,20,18,8,6,16,4,2,14,1,3,15,5,7,17,28,29,30,31,32,9,33,36,34,35,37,38,39,40,41/E:(2,3,4)(36,37)/CRV:33+1,37-1/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s5;w6;;;;;;s1s2;s3s5;s4s6;w7s9;s8;s10;s18;s19;s20;s21;s22;s23;s24;s25s26;;s28;;;s30s31;s11s12s13s28;d9;;s32;;s9s30;s29;s31;d35s37s39s40;s1;s2;s3;s4;s5;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;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;s36;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;-.366,-3.0981,0;-1,5.1962,0;-1.2321,-4.5981,0;-6.5,14.7224,0;-9.8923,-10.5981,0;-9.5263,-9.232,0;-8.5263,-10.9641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-.366,-4.0981,0;-1.5,6.0622,0;-6,13.8564,0;-2,6.9282,0;-5.5,12.9904,0;-2.5,7.7942,0;-5,12.1244,0;-3,8.6603,0;-4.5,11.2583,0;-3.5,9.5263,0;-4,10.3923,0;-8.1603,-9.5981,0;-7.2942,-9.0981,0;-2.0981,-6.0981,0;-3.8301,-7.0981,0;-2.9641,-6.5981,0;-9.0263,-10.0981,0;-2.0981,-4.0981,0;-5.0622,-8.9641,0;-2.4641,-7.4641,0;-6.0622,-7.232,0;-1.2321,-5.5981,0;-6.4282,-8.5981,0;-4.6962,-7.5981,0;-5.5622,-8.0981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;.933,-2.3481,0;.75,-3.0311,0;-2,4.3301,0;-.799,-2.8481,0;-.5,5.1962,0;-6.933,14.4724,0;-6.067,14.9724,0;-6.75,15.1554,0;-9.6423,-11.0311,0;-10.1423,-10.1651,0;-10.3253,-10.8481,0;-9.9593,-9.482,0;-9.0933,-8.982,0;-9.7763,-8.799,0;-8.0933,-10.7141,0;-8.9593,-11.2141,0;-8.2763,-11.3971,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.067,-4.3481,0;-1.933,5.8122,0;-1.067,6.3122,0;-5.567,14.1064,0;-6.433,13.6064,0;-2.433,6.6782,0;-1.567,7.1782,0;-5.067,13.2404,0;-5.933,12.7404,0;-2.933,7.5442,0;-2.067,8.0442,0;-4.567,12.3744,0;-5.433,11.8744,0;-3.433,8.4103,0;-2.567,8.9103,0;-4.067,11.5083,0;-4.933,11.0083,0;-3.933,9.2763,0;-3.067,9.7763,0;-3.567,10.6423,0;-4.433,10.1423,0;-7.9103,-10.0311,0;-8.4103,-9.1651,0;-7.5442,-8.6651,0;-7.0442,-9.5311,0;-2.3481,-5.6651,0;-1.8481,-6.5311,0;-3.5801,-7.5311,0;-4.0801,-6.6651,0;-3.2141,-6.1651,0;-1.9641,-7.4641,0;

Duplicates ChEBI190192_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190192_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190192_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190192_s0_t1.sdf

Formula	C₃₂H₅₈NO₇P
MW	599.79
InChIKey	MJLDEUVUIHSXNH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	99
Rotat_Bonds	30
Unbranched_Chain	23
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.61
logP	7.4364
PSA	112.1
MR	170.859
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-354.8269
PM7_Total_Energy_ev	-7143.49138
PM7_Electronic_Energy_ev	-81213.73491
PM7_Dipole_Debye	19.38291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.815
PM7_LUMO_Energy_ev	-1.13
PM7_COSMO_Area_square_ang	594.95
PM7_COSMO_Volue_cubic_ang	852.02
PM7_Electron_Affinity_ev	1.13
PM7_Ionization_Energy_ev	7.815
PM7_Energy_Gap_ev	6.685
PM7_Global_Hardness_ev	3.3425
PM7_Global_Softness_ev	0.2991772625280479
PM7_Chemical_Potential_ev	-4.4725
PM7_Electronigativity_ev	4.4725
PM7_Back_Donation_Energy_ev	-0.835625
PM7_Electrophilicity_ev	2.992259723261032
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(2~{E},6~{E},9~{E},12~{E})-tetracosa-2,6,9,12-tetraenoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCCC=CC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O)CC=CCC=CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCC/C=C/C/C=C/C/C=C/CC/C=C/C(=O)OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O
InChI	1/C32H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32(35)38-29-31(34)30-40-41(36,37)39-28-27-33(2,3)4/h15-16,18-19,21-22,25-26,31,34H,5-14,17,20,23-24,27-30H2,1-4H3
InChI_3D	1S/C32H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32(35)38-29-31(34)30-40-41(36,37)39-28-27-33(2,3)4/h15-16,18-19,21-22,25-26,31,34H,5-14,17,20,23-24,27-30H2,1-4H3/p+1/b16-15+,19-18+,22-21+,26-25+/t31-/m1/s1
AuxInfo	1/0/N:10,11,12,13,19,21,23,25,27,26,24,22,20,18,8,6,16,4,2,14,1,3,15,5,7,17,28,29,30,31,32,9,33,36,34,35,37,38,39,40,41/E:(2,3,4)(36,37)/CRV:33+1,37-1/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s5;w6;;;;;;s1s2;s3s5;s4s6;w7s9;s8;s10;s18;s19;s20;s21;s22;s23;s24;s25s26;;s28;;;s30s31;s11s12s13s28;d9;;s32;;s9s30;s29;s31;d35s37s39s40;s1;s2;s3;s4;s5;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;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;s36;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;-.366,-3.0981,0;-1,5.1962,0;-1.2321,-4.5981,0;-6.5,14.7224,0;-9.8923,-10.5981,0;-9.5263,-9.232,0;-8.5263,-10.9641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-.366,-4.0981,0;-1.5,6.0622,0;-6,13.8564,0;-2,6.9282,0;-5.5,12.9904,0;-2.5,7.7942,0;-5,12.1244,0;-3,8.6603,0;-4.5,11.2583,0;-3.5,9.5263,0;-4,10.3923,0;-8.1603,-9.5981,0;-7.2942,-9.0981,0;-2.0981,-6.0981,0;-3.8301,-7.0981,0;-2.9641,-6.5981,0;-9.0263,-10.0981,0;-2.0981,-4.0981,0;-5.0622,-8.9641,0;-2.4641,-7.4641,0;-6.0622,-7.232,0;-1.2321,-5.5981,0;-6.4282,-8.5981,0;-4.6962,-7.5981,0;-5.5622,-8.0981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;.933,-2.3481,0;.75,-3.0311,0;-2,4.3301,0;-.799,-2.8481,0;-.5,5.1962,0;-6.933,14.4724,0;-6.067,14.9724,0;-6.75,15.1554,0;-9.6423,-11.0311,0;-10.1423,-10.1651,0;-10.3253,-10.8481,0;-9.9593,-9.482,0;-9.0933,-8.982,0;-9.7763,-8.799,0;-8.0933,-10.7141,0;-8.9593,-11.2141,0;-8.2763,-11.3971,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.067,-4.3481,0;-1.933,5.8122,0;-1.067,6.3122,0;-5.567,14.1064,0;-6.433,13.6064,0;-2.433,6.6782,0;-1.567,7.1782,0;-5.067,13.2404,0;-5.933,12.7404,0;-2.933,7.5442,0;-2.067,8.0442,0;-4.567,12.3744,0;-5.433,11.8744,0;-3.433,8.4103,0;-2.567,8.9103,0;-4.067,11.5083,0;-4.933,11.0083,0;-3.933,9.2763,0;-3.067,9.7763,0;-3.567,10.6423,0;-4.433,10.1423,0;-7.9103,-10.0311,0;-8.4103,-9.1651,0;-7.5442,-8.6651,0;-7.0442,-9.5311,0;-2.3481,-5.6651,0;-1.8481,-6.5311,0;-3.5801,-7.5311,0;-4.0801,-6.6651,0;-3.2141,-6.1651,0;-1.9641,-7.4641,0;
Duplicates	ChEBI190192_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190192_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190192_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190192_s0_t1.sdf