CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178560_s0_p7 (94682)

Formula C₃₄H₆₅NO₉P

MW 662.86

InChIKey IVTVTYQKHJKCQY-OZSFIFEBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 112

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 111

Rotat_Bonds 37

Unbranched_Chain 18

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 6.99

logP 8.2693

PSA 166.04

MR 185.18

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -611.0923

PM7_Total_Energy_ev -8080.80129

PM7_Electronic_Energy_ev -98363.3018

PM7_Dipole_Debye 22.53499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.197

PM7_LUMO_Energy_ev 2.777

PM7_COSMO_Area_square_ang 627.13

PM7_COSMO_Volue_cubic_ang 943.56

PM7_Electron_Affinity_ev -2.777

PM7_Ionization_Energy_ev 6.197

PM7_Energy_Gap_ev 8.974

PM7_Global_Hardness_ev 4.487

PM7_Global_Softness_ev 0.22286605749944283

PM7_Chemical_Potential_ev -1.71

PM7_Electronigativity_ev 1.71

PM7_Back_Donation_Energy_ev -1.12175

PM7_Electrophilicity_ev 0.3258413193670604

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-dodecanoyloxy-3-[(~{Z})-hexadec-1-enoxy]propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=COCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCC)CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O

InChI 1/C34H66NO9P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-41-28-31(29-42-45(39,40)43-30-32(35)34(37)38)44-33(36)26-24-22-20-18-12-10-8-6-4-2/h25,27,31-32H,3-24,26,28-30,35H2,1-2H3,(H,37,38)(H,39,40)/p-1/fC34H65NO9P/h35H/q-1

InChI_3D 1S/C34H66NO9P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-41-28-31(29-42-45(39,40)43-30-32(35)34(37)38)44-33(36)26-24-22-20-18-12-10-8-6-4-2/h25,27,31-32H,3-24,26,28-30,35H2,1-2H3,(H,37,38)(H,39,40)/p+1/b27-25-/t31-,32+/m1/s1

AuxInfo 1/1/N:6,5,10,9,14,13,18,17,22,21,26,25,28,29,27,23,19,24,15,20,11,16,7,12,1,8,2,31,32,30,34,33,3,4,35,36,37,39,38,40,41,44,43,42,45/E:(37,38)(39,40)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s24;s22;s23;s26;s27s28;;;;s4s30;s31s32;s33;d3;d4;;s4;;s2s31;s3s34;s30;s32;d38s40s43s44;s1;s2;s5;s5;s5;s6;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;s35;/rC:;-.5,-.866,0;-3.366,-1.0981,0;-4.634,-8.2942,0;-12.8923,4.4019,0;-7,12.1244,0;-.5,.866,0;-4.2321,-.5981,0;-12.0263,3.9019,0;-6.5,11.2583,0;-1,1.7321,0;-5.0981,-.0981,0;-11.1603,3.4019,0;-6,10.3923,0;-1.5,2.5981,0;-5.9641,.4019,0;-10.2942,2.9019,0;-5.5,9.5263,0;-2,3.4641,0;-6.8301,.9019,0;-9.4282,2.4019,0;-5,8.6603,0;-2.5,4.3301,0;-7.6962,1.4019,0;-8.5622,1.9019,0;-4.5,7.7942,0;-3,5.1962,0;-4,6.9282,0;-3.5,6.0622,0;-5,-6.9282,0;-2,-1.7321,0;-3,-3.4641,0;-5.5,-7.7942,0;-2.5,-2.5981,0;-6,-8.6603,0;-2.5,-.5981,0;-3.7679,-7.7942,0;-4.866,-4.6962,0;-4.634,-9.2942,0;-3.134,-5.6962,0;-1.5,-.866,0;-3.366,-2.0981,0;-4.5,-6.0622,0;-3.5,-4.3301,0;-4,-5.1962,0;.5,0,0;-.25,-1.299,0;-12.6423,4.8349,0;-13.1423,3.9689,0;-13.3253,4.6519,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;-.933,.616,0;-.067,1.116,0;-3.9821,-.1651,0;-4.4821,-1.0311,0;-12.2763,3.4689,0;-11.7763,4.3349,0;-6.067,11.5083,0;-6.933,11.0083,0;-1.433,1.4821,0;-.567,1.9821,0;-4.8481,.3349,0;-5.3481,-.5311,0;-11.4103,2.9689,0;-10.9103,3.8349,0;-5.567,10.6423,0;-6.433,10.1423,0;-1.933,2.3481,0;-1.067,2.8481,0;-5.7141,.8349,0;-6.2141,-.0311,0;-10.5442,2.4689,0;-10.0442,3.3349,0;-5.067,9.7763,0;-5.933,9.2763,0;-2.433,3.2141,0;-1.567,3.7141,0;-6.5801,1.3349,0;-7.0801,.4689,0;-9.6782,1.9689,0;-9.1782,2.8349,0;-4.567,8.9103,0;-5.433,8.4103,0;-2.933,4.0801,0;-2.067,4.5801,0;-7.4462,1.8349,0;-7.9462,.9689,0;-8.8122,1.4689,0;-8.3122,2.3349,0;-4.067,8.0442,0;-4.933,7.5442,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.933,5.8122,0;-3.067,6.3122,0;-4.567,-7.1782,0;-5.433,-6.6782,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-5.933,-7.5442,0;-2.067,-2.8481,0;-6.433,-8.4103,0;-5.567,-8.9103,0;-6.25,-9.0933,0;

Duplicates ChEBI178560_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178560_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178560_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178560_s0_p7.sdf

Formula	C₃₄H₆₅NO₉P
MW	662.86
InChIKey	IVTVTYQKHJKCQY-OZSFIFEBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	112
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	111
Rotat_Bonds	37
Unbranched_Chain	18
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	6.99
logP	8.2693
PSA	166.04
MR	185.18
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-611.0923
PM7_Total_Energy_ev	-8080.80129
PM7_Electronic_Energy_ev	-98363.3018
PM7_Dipole_Debye	22.53499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.197
PM7_LUMO_Energy_ev	2.777
PM7_COSMO_Area_square_ang	627.13
PM7_COSMO_Volue_cubic_ang	943.56
PM7_Electron_Affinity_ev	-2.777
PM7_Ionization_Energy_ev	6.197
PM7_Energy_Gap_ev	8.974
PM7_Global_Hardness_ev	4.487
PM7_Global_Softness_ev	0.22286605749944283
PM7_Chemical_Potential_ev	-1.71
PM7_Electronigativity_ev	1.71
PM7_Back_Donation_Energy_ev	-1.12175
PM7_Electrophilicity_ev	0.3258413193670604
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-dodecanoyloxy-3-[(~{Z})-hexadec-1-enoxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=COCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCC)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C34H66NO9P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-41-28-31(29-42-45(39,40)43-30-32(35)34(37)38)44-33(36)26-24-22-20-18-12-10-8-6-4-2/h25,27,31-32H,3-24,26,28-30,35H2,1-2H3,(H,37,38)(H,39,40)/p-1/fC34H65NO9P/h35H/q-1
InChI_3D	1S/C34H66NO9P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-41-28-31(29-42-45(39,40)43-30-32(35)34(37)38)44-33(36)26-24-22-20-18-12-10-8-6-4-2/h25,27,31-32H,3-24,26,28-30,35H2,1-2H3,(H,37,38)(H,39,40)/p+1/b27-25-/t31-,32+/m1/s1
AuxInfo	1/1/N:6,5,10,9,14,13,18,17,22,21,26,25,28,29,27,23,19,24,15,20,11,16,7,12,1,8,2,31,32,30,34,33,3,4,35,36,37,39,38,40,41,44,43,42,45/E:(37,38)(39,40)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s24;s22;s23;s26;s27s28;;;;s4s30;s31s32;s33;d3;d4;;s4;;s2s31;s3s34;s30;s32;d38s40s43s44;s1;s2;s5;s5;s5;s6;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;s35;/rC:;-.5,-.866,0;-3.366,-1.0981,0;-4.634,-8.2942,0;-12.8923,4.4019,0;-7,12.1244,0;-.5,.866,0;-4.2321,-.5981,0;-12.0263,3.9019,0;-6.5,11.2583,0;-1,1.7321,0;-5.0981,-.0981,0;-11.1603,3.4019,0;-6,10.3923,0;-1.5,2.5981,0;-5.9641,.4019,0;-10.2942,2.9019,0;-5.5,9.5263,0;-2,3.4641,0;-6.8301,.9019,0;-9.4282,2.4019,0;-5,8.6603,0;-2.5,4.3301,0;-7.6962,1.4019,0;-8.5622,1.9019,0;-4.5,7.7942,0;-3,5.1962,0;-4,6.9282,0;-3.5,6.0622,0;-5,-6.9282,0;-2,-1.7321,0;-3,-3.4641,0;-5.5,-7.7942,0;-2.5,-2.5981,0;-6,-8.6603,0;-2.5,-.5981,0;-3.7679,-7.7942,0;-4.866,-4.6962,0;-4.634,-9.2942,0;-3.134,-5.6962,0;-1.5,-.866,0;-3.366,-2.0981,0;-4.5,-6.0622,0;-3.5,-4.3301,0;-4,-5.1962,0;.5,0,0;-.25,-1.299,0;-12.6423,4.8349,0;-13.1423,3.9689,0;-13.3253,4.6519,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;-.933,.616,0;-.067,1.116,0;-3.9821,-.1651,0;-4.4821,-1.0311,0;-12.2763,3.4689,0;-11.7763,4.3349,0;-6.067,11.5083,0;-6.933,11.0083,0;-1.433,1.4821,0;-.567,1.9821,0;-4.8481,.3349,0;-5.3481,-.5311,0;-11.4103,2.9689,0;-10.9103,3.8349,0;-5.567,10.6423,0;-6.433,10.1423,0;-1.933,2.3481,0;-1.067,2.8481,0;-5.7141,.8349,0;-6.2141,-.0311,0;-10.5442,2.4689,0;-10.0442,3.3349,0;-5.067,9.7763,0;-5.933,9.2763,0;-2.433,3.2141,0;-1.567,3.7141,0;-6.5801,1.3349,0;-7.0801,.4689,0;-9.6782,1.9689,0;-9.1782,2.8349,0;-4.567,8.9103,0;-5.433,8.4103,0;-2.933,4.0801,0;-2.067,4.5801,0;-7.4462,1.8349,0;-7.9462,.9689,0;-8.8122,1.4689,0;-8.3122,2.3349,0;-4.067,8.0442,0;-4.933,7.5442,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.933,5.8122,0;-3.067,6.3122,0;-4.567,-7.1782,0;-5.433,-6.6782,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-5.933,-7.5442,0;-2.067,-2.8481,0;-6.433,-8.4103,0;-5.567,-8.9103,0;-6.25,-9.0933,0;
Duplicates	ChEBI178560_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178560_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178560_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178560_s0_p7.sdf