CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189909_s0_p0 (104023)

Formula C₃₄H₆₉N₂O₇P

MW 648.9

InChIKey MMDJJZHVBVYAGY-QFERODJJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 112

Rotat_Bonds 37

Unbranched_Chain 16

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 8.86

logP 8.9448

PSA 161.15

MR 185.106

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -478.87894

PM7_Total_Energy_ev -7728.31825

PM7_Electronic_Energy_ev -87720.47724

PM7_Dipole_Debye 8.21169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.634

PM7_LUMO_Energy_ev -0.435

PM7_COSMO_Area_square_ang 694.83

PM7_COSMO_Volue_cubic_ang 919.64

PM7_Electron_Affinity_ev 0.435

PM7_Ionization_Energy_ev 9.634

PM7_Energy_Gap_ev 9.199

PM7_Global_Hardness_ev 4.5995

PM7_Global_Softness_ev 0.2174149364061311

PM7_Chemical_Potential_ev -5.0345

PM7_Electronigativity_ev 5.0345

PM7_Back_Donation_Energy_ev -1.149875

PM7_Electrophilicity_ev 2.755320170670725

OPENEYE_Name 2-aminoethyl [(~{E},2~{S},3~{S})-3-hydroxy-2-[[(2~{S})-2-hydroxyoctadecanoyl]amino]tetradec-4-enyl] hydrogen phosphate

SMILES C(=CC(C(COP(=O)(O)OCCN)NC(=O)C(CCCCCCCCCCCCCCCC)O)O)CCCCCCCCC

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

InChI 1/C34H69N2O7P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-33(38)34(39)36-31(30-43-44(40,41)42-29-28-35)32(37)26-24-22-20-18-12-10-8-6-4-2/h24,26,31-33,37-38H,3-23,25,27-30,35H2,1-2H3,(H,36,39)(H,40,41)/f/h36,40H

InChI_3D 1S/C34H69N2O7P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-33(38)34(39)36-31(30-43-44(40,41)42-29-28-35)32(37)26-24-22-20-18-12-10-8-6-4-2/h24,26,31-33,37-38H,3-23,25,27-30,35H2,1-2H3,(H,36,39)(H,40,41)/b26-24+/t31-,32-,33-/m0/s1

AuxInfo 1/1/N:5,4,8,7,11,10,14,13,17,16,18,15,19,20,21,22,23,12,24,9,25,6,26,1,27,2,28,29,30,31,34,32,33,3,35,36,39,40,37,38,41,42,43,44/E:(40,41)/F:5,4,8,7,11,10,14,13,17,16,18,15,19,20,21,22,23,12,24,9,25,6,26,1,27,2,28,29,30,31,34,32,33,3,35,36,39,40,37,41,38,42,43,44/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;;s29;;s2;s3s28;s31s32;s29;s3s34;d3;;s32;s33;;s30;s31;d38s41s42s43;s1;s2;s4;s4;s4;s5;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;s33;s34;s35;s35;s36;s39;s40;s41;/rC:;-.5,-.866,0;2.2321,-2.5981,0;-4.5,7.7942,0;16.9545,5.9019,0;-.5,.866,0;-4,6.9282,0;16.0885,5.4019,0;-1,1.7321,0;-3.5,6.0622,0;15.2224,4.9019,0;-1.5,2.5981,0;-3,5.1962,0;14.3564,4.4019,0;-2,3.4641,0;-2.5,4.3301,0;13.4904,3.9019,0;12.6244,3.4019,0;11.7583,2.9019,0;10.8923,2.4019,0;10.0263,1.9019,0;9.1603,1.4019,0;8.2942,.9019,0;7.4282,.4019,0;6.5622,-.0981,0;5.6962,-.5981,0;4.8301,-1.0981,0;3.9641,-1.5981,0;-.5981,-6.6962,0;.2679,-6.1962,0;1,-3.4641,0;0,-1.7321,0;3.0981,-2.0981,0;.5,-2.5981,0;-1.4641,-7.1962,0;1.366,-2.0981,0;2.2321,-3.5981,0;2.5,-6.0622,0;-.866,-2.2321,0;3.5981,-2.9641,0;2.866,-4.6962,0;1.134,-5.6962,0;1.5,-4.3301,0;2,-5.1962,0;.5,0,0;-1,-.866,0;-4.933,7.5442,0;-4.067,8.0442,0;-4.75,8.2272,0;17.2045,5.4689,0;16.7045,6.3349,0;17.3875,6.1519,0;-.933,.616,0;-.067,1.116,0;-3.567,7.1782,0;-4.433,6.6782,0;15.8385,5.8349,0;16.3385,4.9689,0;-1.433,1.4821,0;-.567,1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;14.9724,5.3349,0;15.4724,4.4689,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;14.1064,4.8349,0;14.6064,3.9689,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;13.2404,4.3349,0;13.7404,3.4689,0;12.3744,3.8349,0;12.8744,2.9689,0;11.5083,3.3349,0;12.0083,2.4689,0;10.6423,2.8349,0;11.1423,1.9689,0;9.7763,2.3349,0;10.2763,1.4689,0;8.9103,1.8349,0;9.4103,.9689,0;8.0442,1.3349,0;8.5442,.4689,0;7.1782,.8349,0;7.6782,-.0311,0;6.3122,.3349,0;6.8122,-.5311,0;5.4462,-.1651,0;5.9462,-1.0311,0;4.5801,-.6651,0;5.0801,-1.5311,0;3.7141,-1.1651,0;4.2141,-2.0311,0;-.8481,-6.2631,0;-.3481,-7.1292,0;.5179,-6.6292,0;.0179,-5.7631,0;.567,-3.7141,0;1.433,-3.2141,0;.433,-1.4821,0;2.8481,-1.6651,0;.067,-2.8481,0;-1.8971,-6.9462,0;-1.4641,-7.6962,0;1.366,-1.5981,0;-1.299,-1.9821,0;3.3481,-3.3971,0;3.299,-4.9462,0;

Duplicates ChEBI189909_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189909_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189909_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189909_s0_p0.sdf

Formula	C₃₄H₆₉N₂O₇P
MW	648.9
InChIKey	MMDJJZHVBVYAGY-QFERODJJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	112
Rotat_Bonds	37
Unbranched_Chain	16
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	8.86
logP	8.9448
PSA	161.15
MR	185.106
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-478.87894
PM7_Total_Energy_ev	-7728.31825
PM7_Electronic_Energy_ev	-87720.47724
PM7_Dipole_Debye	8.21169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.634
PM7_LUMO_Energy_ev	-0.435
PM7_COSMO_Area_square_ang	694.83
PM7_COSMO_Volue_cubic_ang	919.64
PM7_Electron_Affinity_ev	0.435
PM7_Ionization_Energy_ev	9.634
PM7_Energy_Gap_ev	9.199
PM7_Global_Hardness_ev	4.5995
PM7_Global_Softness_ev	0.2174149364061311
PM7_Chemical_Potential_ev	-5.0345
PM7_Electronigativity_ev	5.0345
PM7_Back_Donation_Energy_ev	-1.149875
PM7_Electrophilicity_ev	2.755320170670725
OPENEYE_Name	2-aminoethyl [(~{E},2~{S},3~{S})-3-hydroxy-2-[[(2~{S})-2-hydroxyoctadecanoyl]amino]tetradec-4-enyl] hydrogen phosphate
SMILES	C(=CC(C(COP(=O)(O)OCCN)NC(=O)C(CCCCCCCCCCCCCCCC)O)O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@H]([C@H](/C=C/CCCCCCCCC)O)CO[P@](=O)(OCCN)O)O
InChI	1/C34H69N2O7P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-33(38)34(39)36-31(30-43-44(40,41)42-29-28-35)32(37)26-24-22-20-18-12-10-8-6-4-2/h24,26,31-33,37-38H,3-23,25,27-30,35H2,1-2H3,(H,36,39)(H,40,41)/f/h36,40H
InChI_3D	1S/C34H69N2O7P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-33(38)34(39)36-31(30-43-44(40,41)42-29-28-35)32(37)26-24-22-20-18-12-10-8-6-4-2/h24,26,31-33,37-38H,3-23,25,27-30,35H2,1-2H3,(H,36,39)(H,40,41)/b26-24+/t31-,32-,33-/m0/s1
AuxInfo	1/1/N:5,4,8,7,11,10,14,13,17,16,18,15,19,20,21,22,23,12,24,9,25,6,26,1,27,2,28,29,30,31,34,32,33,3,35,36,39,40,37,38,41,42,43,44/E:(40,41)/F:5,4,8,7,11,10,14,13,17,16,18,15,19,20,21,22,23,12,24,9,25,6,26,1,27,2,28,29,30,31,34,32,33,3,35,36,39,40,37,41,38,42,43,44/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;;s29;;s2;s3s28;s31s32;s29;s3s34;d3;;s32;s33;;s30;s31;d38s41s42s43;s1;s2;s4;s4;s4;s5;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;s33;s34;s35;s35;s36;s39;s40;s41;/rC:;-.5,-.866,0;2.2321,-2.5981,0;-4.5,7.7942,0;16.9545,5.9019,0;-.5,.866,0;-4,6.9282,0;16.0885,5.4019,0;-1,1.7321,0;-3.5,6.0622,0;15.2224,4.9019,0;-1.5,2.5981,0;-3,5.1962,0;14.3564,4.4019,0;-2,3.4641,0;-2.5,4.3301,0;13.4904,3.9019,0;12.6244,3.4019,0;11.7583,2.9019,0;10.8923,2.4019,0;10.0263,1.9019,0;9.1603,1.4019,0;8.2942,.9019,0;7.4282,.4019,0;6.5622,-.0981,0;5.6962,-.5981,0;4.8301,-1.0981,0;3.9641,-1.5981,0;-.5981,-6.6962,0;.2679,-6.1962,0;1,-3.4641,0;0,-1.7321,0;3.0981,-2.0981,0;.5,-2.5981,0;-1.4641,-7.1962,0;1.366,-2.0981,0;2.2321,-3.5981,0;2.5,-6.0622,0;-.866,-2.2321,0;3.5981,-2.9641,0;2.866,-4.6962,0;1.134,-5.6962,0;1.5,-4.3301,0;2,-5.1962,0;.5,0,0;-1,-.866,0;-4.933,7.5442,0;-4.067,8.0442,0;-4.75,8.2272,0;17.2045,5.4689,0;16.7045,6.3349,0;17.3875,6.1519,0;-.933,.616,0;-.067,1.116,0;-3.567,7.1782,0;-4.433,6.6782,0;15.8385,5.8349,0;16.3385,4.9689,0;-1.433,1.4821,0;-.567,1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;14.9724,5.3349,0;15.4724,4.4689,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;14.1064,4.8349,0;14.6064,3.9689,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;13.2404,4.3349,0;13.7404,3.4689,0;12.3744,3.8349,0;12.8744,2.9689,0;11.5083,3.3349,0;12.0083,2.4689,0;10.6423,2.8349,0;11.1423,1.9689,0;9.7763,2.3349,0;10.2763,1.4689,0;8.9103,1.8349,0;9.4103,.9689,0;8.0442,1.3349,0;8.5442,.4689,0;7.1782,.8349,0;7.6782,-.0311,0;6.3122,.3349,0;6.8122,-.5311,0;5.4462,-.1651,0;5.9462,-1.0311,0;4.5801,-.6651,0;5.0801,-1.5311,0;3.7141,-1.1651,0;4.2141,-2.0311,0;-.8481,-6.2631,0;-.3481,-7.1292,0;.5179,-6.6292,0;.0179,-5.7631,0;.567,-3.7141,0;1.433,-3.2141,0;.433,-1.4821,0;2.8481,-1.6651,0;.067,-2.8481,0;-1.8971,-6.9462,0;-1.4641,-7.6962,0;1.366,-1.5981,0;-1.299,-1.9821,0;3.3481,-3.3971,0;3.299,-4.9462,0;
Duplicates	ChEBI189909_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189909_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189909_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189909_s0_p0.sdf