CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193022_s0_p0 (106486)

Formula C₃₄H₆₇N₂O₆P

MW 630.89

InChIKey UKIHGZXTIPYHTA-QSPFTBNGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 109

Rotat_Bonds 35

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 9.56

logP 9.75

PSA 140.92

MR 183.47

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -423.11441

PM7_Total_Energy_ev -7405.65968

PM7_Electronic_Energy_ev -84944.2248

PM7_Dipole_Debye 4.58281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev -0.328

PM7_COSMO_Area_square_ang 681.87

PM7_COSMO_Volue_cubic_ang 884.62

PM7_Electron_Affinity_ev 0.328

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 8.811

PM7_Global_Hardness_ev 4.4055

PM7_Global_Softness_ev 0.22698899103393486

PM7_Chemical_Potential_ev -4.7335

PM7_Electronigativity_ev 4.7335

PM7_Back_Donation_Energy_ev -1.101375

PM7_Electrophilicity_ev 2.5429601918056974

OPENEYE_Name 2-aminoethyl [(2~{S},3~{S},4~{E},6~{E})-2-(hexadecanoylamino)-3-hydroxy-hexadeca-4,6-dienyl] hydrogen phosphate

SMILES C(=CCCCCCCCCC)C=CC(C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)N[C@H]([C@H](/C=C/C=C/CCCCCCCCC)O)CO[P@](=O)(OCCN)O

InChI 1/C34H67N2O6P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-34(38)36-32(31-42-43(39,40)41-30-29-35)33(37)27-25-23-21-19-17-14-12-10-8-6-4-2/h21,23,25,27,32-33,37H,3-20,22,24,26,28-31,35H2,1-2H3,(H,36,38)(H,39,40)/f/h36,39H

InChI_3D 1S/C34H67N2O6P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-34(38)36-32(31-42-43(39,40)41-30-29-35)33(37)27-25-23-21-19-17-14-12-10-8-6-4-2/h21,23,25,27,32-33,37H,3-20,22,24,26,28-31,35H2,1-2H3,(H,36,38)(H,39,40)/b23-21+,27-25+/t32-,33-/m0/s1

AuxInfo 1/1/N:7,6,11,10,15,14,19,18,23,22,25,20,27,16,29,28,12,26,8,24,3,21,1,17,2,13,4,9,30,31,32,34,33,5,35,36,39,37,38,40,41,42,43/E:(39,40)/F:7,6,11,10,15,14,19,18,23,22,25,20,27,16,29,28,12,26,8,24,3,21,1,17,2,13,4,9,30,31,32,34,33,5,35,36,39,37,40,38,41,42,43/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s20;s19;s21;s23;s24;s25;s26;s27s28;;s30;;s4;s32s33;s30;s5s34;d5;;s33;;s31;s32;d38s40s41s42;s1;s2;s3;s4;s6;s6;s6;s7;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;s36;s39;s40;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1.634,-4.0981,0;4,8.6603,0;11.3564,-11.5981,0;0,1.7321,0;-.7679,-4.5981,0;3.5,7.7942,0;10.4904,-11.0981,0;.5,2.5981,0;.0981,-5.0981,0;3,6.9282,0;9.6244,-10.5981,0;1,3.4641,0;.9641,-5.5981,0;2.5,6.0622,0;8.7583,-10.0981,0;1.5,4.3301,0;1.8301,-6.0981,0;2,5.1962,0;7.8923,-9.5981,0;2.6962,-6.5981,0;7.0263,-9.0981,0;3.5622,-7.0981,0;6.1603,-8.5981,0;4.4282,-7.5981,0;5.2942,-8.0981,0;-6.5981,-3.6962,0;-5.7321,-4.1962,0;-3,-3.4641,0;-2,-1.7321,0;-2.5,-2.5981,0;-7.4641,-3.1962,0;-1.634,-3.0981,0;-2.5,-4.5981,0;-4.5,-6.0622,0;-2.866,-1.2321,0;-3.134,-5.6962,0;-4.866,-4.6962,0;-3.5,-4.3301,0;-4,-5.1962,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;11.1064,-12.0311,0;11.6064,-11.1651,0;11.7894,-11.8481,0;-.433,1.9821,0;.433,1.4821,0;-1.0179,-5.0311,0;-.5179,-4.1651,0;3.933,7.5442,0;3.067,8.0442,0;10.7404,-10.6651,0;10.2404,-11.5311,0;.067,2.8481,0;.933,2.3481,0;-.1519,-5.5311,0;.3481,-4.6651,0;3.433,6.6782,0;2.567,7.1782,0;9.8744,-10.1651,0;9.3744,-11.0311,0;.567,3.7141,0;1.433,3.2141,0;.7141,-6.0311,0;1.2141,-5.1651,0;2.933,5.8122,0;2.067,6.3122,0;9.0083,-9.6651,0;8.5083,-10.5311,0;1.067,4.5801,0;1.933,4.0801,0;1.5801,-6.5311,0;2.0801,-5.6651,0;2.433,4.9462,0;1.567,5.4462,0;8.1423,-9.1651,0;7.6423,-10.0311,0;2.4462,-7.0311,0;2.9462,-6.1651,0;7.2763,-8.6651,0;6.7763,-9.5311,0;3.3122,-7.5311,0;3.8122,-6.6651,0;6.4103,-8.1651,0;5.9103,-9.0311,0;4.1782,-8.0311,0;4.6782,-7.1651,0;5.5442,-7.6651,0;5.0442,-8.5311,0;-6.8481,-4.1292,0;-6.3481,-3.2631,0;-5.4821,-3.7631,0;-5.9821,-4.6292,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-1.567,-1.9821,0;-2.933,-2.3481,0;-7.8971,-3.4462,0;-7.4641,-2.6962,0;-1.201,-2.8481,0;-2.866,-.7321,0;-3.134,-6.1962,0;

Duplicates ChEBI193022_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193022_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193022_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193022_s0_p0.sdf

Formula	C₃₄H₆₇N₂O₆P
MW	630.89
InChIKey	UKIHGZXTIPYHTA-QSPFTBNGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	109
Rotat_Bonds	35
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	9.56
logP	9.75
PSA	140.92
MR	183.47
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-423.11441
PM7_Total_Energy_ev	-7405.65968
PM7_Electronic_Energy_ev	-84944.2248
PM7_Dipole_Debye	4.58281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	-0.328
PM7_COSMO_Area_square_ang	681.87
PM7_COSMO_Volue_cubic_ang	884.62
PM7_Electron_Affinity_ev	0.328
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	8.811
PM7_Global_Hardness_ev	4.4055
PM7_Global_Softness_ev	0.22698899103393486
PM7_Chemical_Potential_ev	-4.7335
PM7_Electronigativity_ev	4.7335
PM7_Back_Donation_Energy_ev	-1.101375
PM7_Electrophilicity_ev	2.5429601918056974
OPENEYE_Name	2-aminoethyl [(2~{S},3~{S},4~{E},6~{E})-2-(hexadecanoylamino)-3-hydroxy-hexadeca-4,6-dienyl] hydrogen phosphate
SMILES	C(=CCCCCCCCCC)C=CC(C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)N[C@H]([C@H](/C=C/C=C/CCCCCCCCC)O)CO[P@](=O)(OCCN)O
InChI	1/C34H67N2O6P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-34(38)36-32(31-42-43(39,40)41-30-29-35)33(37)27-25-23-21-19-17-14-12-10-8-6-4-2/h21,23,25,27,32-33,37H,3-20,22,24,26,28-31,35H2,1-2H3,(H,36,38)(H,39,40)/f/h36,39H
InChI_3D	1S/C34H67N2O6P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-34(38)36-32(31-42-43(39,40)41-30-29-35)33(37)27-25-23-21-19-17-14-12-10-8-6-4-2/h21,23,25,27,32-33,37H,3-20,22,24,26,28-31,35H2,1-2H3,(H,36,38)(H,39,40)/b23-21+,27-25+/t32-,33-/m0/s1
AuxInfo	1/1/N:7,6,11,10,15,14,19,18,23,22,25,20,27,16,29,28,12,26,8,24,3,21,1,17,2,13,4,9,30,31,32,34,33,5,35,36,39,37,38,40,41,42,43/E:(39,40)/F:7,6,11,10,15,14,19,18,23,22,25,20,27,16,29,28,12,26,8,24,3,21,1,17,2,13,4,9,30,31,32,34,33,5,35,36,39,37,40,38,41,42,43/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s20;s19;s21;s23;s24;s25;s26;s27s28;;s30;;s4;s32s33;s30;s5s34;d5;;s33;;s31;s32;d38s40s41s42;s1;s2;s3;s4;s6;s6;s6;s7;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;s36;s39;s40;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1.634,-4.0981,0;4,8.6603,0;11.3564,-11.5981,0;0,1.7321,0;-.7679,-4.5981,0;3.5,7.7942,0;10.4904,-11.0981,0;.5,2.5981,0;.0981,-5.0981,0;3,6.9282,0;9.6244,-10.5981,0;1,3.4641,0;.9641,-5.5981,0;2.5,6.0622,0;8.7583,-10.0981,0;1.5,4.3301,0;1.8301,-6.0981,0;2,5.1962,0;7.8923,-9.5981,0;2.6962,-6.5981,0;7.0263,-9.0981,0;3.5622,-7.0981,0;6.1603,-8.5981,0;4.4282,-7.5981,0;5.2942,-8.0981,0;-6.5981,-3.6962,0;-5.7321,-4.1962,0;-3,-3.4641,0;-2,-1.7321,0;-2.5,-2.5981,0;-7.4641,-3.1962,0;-1.634,-3.0981,0;-2.5,-4.5981,0;-4.5,-6.0622,0;-2.866,-1.2321,0;-3.134,-5.6962,0;-4.866,-4.6962,0;-3.5,-4.3301,0;-4,-5.1962,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;11.1064,-12.0311,0;11.6064,-11.1651,0;11.7894,-11.8481,0;-.433,1.9821,0;.433,1.4821,0;-1.0179,-5.0311,0;-.5179,-4.1651,0;3.933,7.5442,0;3.067,8.0442,0;10.7404,-10.6651,0;10.2404,-11.5311,0;.067,2.8481,0;.933,2.3481,0;-.1519,-5.5311,0;.3481,-4.6651,0;3.433,6.6782,0;2.567,7.1782,0;9.8744,-10.1651,0;9.3744,-11.0311,0;.567,3.7141,0;1.433,3.2141,0;.7141,-6.0311,0;1.2141,-5.1651,0;2.933,5.8122,0;2.067,6.3122,0;9.0083,-9.6651,0;8.5083,-10.5311,0;1.067,4.5801,0;1.933,4.0801,0;1.5801,-6.5311,0;2.0801,-5.6651,0;2.433,4.9462,0;1.567,5.4462,0;8.1423,-9.1651,0;7.6423,-10.0311,0;2.4462,-7.0311,0;2.9462,-6.1651,0;7.2763,-8.6651,0;6.7763,-9.5311,0;3.3122,-7.5311,0;3.8122,-6.6651,0;6.4103,-8.1651,0;5.9103,-9.0311,0;4.1782,-8.0311,0;4.6782,-7.1651,0;5.5442,-7.6651,0;5.0442,-8.5311,0;-6.8481,-4.1292,0;-6.3481,-3.2631,0;-5.4821,-3.7631,0;-5.9821,-4.6292,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-1.567,-1.9821,0;-2.933,-2.3481,0;-7.8971,-3.4462,0;-7.4641,-2.6962,0;-1.201,-2.8481,0;-2.866,-.7321,0;-3.134,-6.1962,0;
Duplicates	ChEBI193022_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193022_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193022_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193022_s0_p0.sdf