CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184856_s0_p7 (99546)

Formula C₃₈H₆₉NO₁₀P

MW 730.94

InChIKey DBTOZHFBGMHQOG-QIXQHPHINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 121

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 120

Rotat_Bonds 40

Unbranched_Chain 16

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 7.25

logP 8.7847

PSA 183.11

MR 204.134

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -642.28772

PM7_Total_Energy_ev -8921.5302

PM7_Electronic_Energy_ev -101449.44098

PM7_Dipole_Debye 43.09116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.136

PM7_LUMO_Energy_ev 1.867

PM7_COSMO_Area_square_ang 748.95

PM7_COSMO_Volue_cubic_ang 997.99

PM7_Electron_Affinity_ev -1.867

PM7_Ionization_Energy_ev 6.136

PM7_Energy_Gap_ev 8.003

PM7_Global_Hardness_ev 4.0015

PM7_Global_Softness_ev 0.24990628514307134

PM7_Chemical_Potential_ev -2.1345

PM7_Electronigativity_ev 2.1345

PM7_Back_Donation_Energy_ev -1.000375

PM7_Electrophilicity_ev 0.5692977945770337

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-2-pentadecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCCCCC/C=CC/C=CCCCC

InChI 1/C38H70NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-19-16-14-12-10-8-6-4-2/h9,11,15,17,34-35H,3-8,10,12-14,16,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/p-1/fC38H69NO10P/h39H/q-1

InChI_3D 1S/C38H70NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-19-16-14-12-10-8-6-4-2/h9,11,15,17,34-35H,3-8,10,12-14,16,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/p+1/b11-9-,17-15-/t34-,35+/m1/s1

AuxInfo 1/1/N:8,9,15,16,17,21,11,25,3,28,1,30,10,32,2,33,4,12,31,18,22,29,26,27,23,24,19,20,13,14,35,36,34,38,37,5,6,7,39,40,41,42,44,43,45,46,49,48,47,50/E:(42,43)(44,45)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s8;s9;s11s15;s12;s13;s14;s16;s18;s19;s20;s21;s22s23;s24;s25;s27;s28;s29;s30;s31s32;;;;s7s34;s35s36;s37;d5;d6;d7;;s7;;s5s35;s6s38;s34;s36;d43s45s48s49;s1;s2;s3;s4;s8;s8;s8;s9;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;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s39;s39;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;7.5,2.5981,0;9.134,4.9641,0;16,2.4641,0;1.5,-4.3301,0;9.134,18.9641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;6.5,2.5981,0;9.134,5.9641,0;1,-3.4641,0;9.134,17.9641,0;.5,-2.5981,0;1.5,2.5981,0;5.5,2.5981,0;9.134,6.9641,0;9.134,16.9641,0;2.5,2.5981,0;4.5,2.5981,0;9.134,7.9641,0;9.134,15.9641,0;3.5,2.5981,0;9.134,8.9641,0;9.134,14.9641,0;9.134,9.9641,0;9.134,13.9641,0;9.134,10.9641,0;9.134,12.9641,0;9.134,11.9641,0;15,3.4641,0;9,3.4641,0;11,3.4641,0;16,3.4641,0;10,3.4641,0;17,3.4641,0;8,1.7321,0;8.2679,4.4641,0;15.134,1.9641,0;13,4.4641,0;16.866,1.9641,0;13,2.4641,0;8,3.4641,0;10,4.4641,0;14,3.4641,0;12,3.4641,0;13,3.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;8.634,18.9641,0;9.634,18.9641,0;9.134,19.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;6.5,2.0981,0;6.5,3.0981,0;8.634,5.9641,0;9.634,5.9641,0;1.433,-3.2141,0;.567,-3.7141,0;9.634,17.9641,0;8.634,17.9641,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;8.634,6.9641,0;9.634,6.9641,0;9.634,16.9641,0;8.634,16.9641,0;2.5,2.0981,0;2.5,3.0981,0;4.5,3.0981,0;4.5,2.0981,0;8.634,7.9641,0;9.634,7.9641,0;9.634,15.9641,0;8.634,15.9641,0;3.5,2.0981,0;3.5,3.0981,0;8.634,8.9641,0;9.634,8.9641,0;9.634,14.9641,0;8.634,14.9641,0;8.634,9.9641,0;9.634,9.9641,0;9.634,13.9641,0;8.634,13.9641,0;8.634,10.9641,0;9.634,10.9641,0;9.634,12.9641,0;8.634,12.9641,0;8.634,11.9641,0;9.634,11.9641,0;15,2.9641,0;15,3.9641,0;9,2.9641,0;9,3.9641,0;11,3.9641,0;11,2.9641,0;16,3.9641,0;10,2.9641,0;17,3.9641,0;17,2.9641,0;17.5,3.4641,0;

Duplicates ChEBI184856_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184856_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184856_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184856_s0_p7.sdf

Formula	C₃₈H₆₉NO₁₀P
MW	730.94
InChIKey	DBTOZHFBGMHQOG-QIXQHPHINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	121
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	120
Rotat_Bonds	40
Unbranched_Chain	16
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	7.25
logP	8.7847
PSA	183.11
MR	204.134
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-642.28772
PM7_Total_Energy_ev	-8921.5302
PM7_Electronic_Energy_ev	-101449.44098
PM7_Dipole_Debye	43.09116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.136
PM7_LUMO_Energy_ev	1.867
PM7_COSMO_Area_square_ang	748.95
PM7_COSMO_Volue_cubic_ang	997.99
PM7_Electron_Affinity_ev	-1.867
PM7_Ionization_Energy_ev	6.136
PM7_Energy_Gap_ev	8.003
PM7_Global_Hardness_ev	4.0015
PM7_Global_Softness_ev	0.24990628514307134
PM7_Chemical_Potential_ev	-2.1345
PM7_Electronigativity_ev	2.1345
PM7_Back_Donation_Energy_ev	-1.000375
PM7_Electrophilicity_ev	0.5692977945770337
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-2-pentadecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCCCCC/C=CC/C=CCCCC
InChI	1/C38H70NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-19-16-14-12-10-8-6-4-2/h9,11,15,17,34-35H,3-8,10,12-14,16,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/p-1/fC38H69NO10P/h39H/q-1
InChI_3D	1S/C38H70NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-19-16-14-12-10-8-6-4-2/h9,11,15,17,34-35H,3-8,10,12-14,16,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/p+1/b11-9-,17-15-/t34-,35+/m1/s1
AuxInfo	1/1/N:8,9,15,16,17,21,11,25,3,28,1,30,10,32,2,33,4,12,31,18,22,29,26,27,23,24,19,20,13,14,35,36,34,38,37,5,6,7,39,40,41,42,44,43,45,46,49,48,47,50/E:(42,43)(44,45)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s8;s9;s11s15;s12;s13;s14;s16;s18;s19;s20;s21;s22s23;s24;s25;s27;s28;s29;s30;s31s32;;;;s7s34;s35s36;s37;d5;d6;d7;;s7;;s5s35;s6s38;s34;s36;d43s45s48s49;s1;s2;s3;s4;s8;s8;s8;s9;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;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s39;s39;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;7.5,2.5981,0;9.134,4.9641,0;16,2.4641,0;1.5,-4.3301,0;9.134,18.9641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;6.5,2.5981,0;9.134,5.9641,0;1,-3.4641,0;9.134,17.9641,0;.5,-2.5981,0;1.5,2.5981,0;5.5,2.5981,0;9.134,6.9641,0;9.134,16.9641,0;2.5,2.5981,0;4.5,2.5981,0;9.134,7.9641,0;9.134,15.9641,0;3.5,2.5981,0;9.134,8.9641,0;9.134,14.9641,0;9.134,9.9641,0;9.134,13.9641,0;9.134,10.9641,0;9.134,12.9641,0;9.134,11.9641,0;15,3.4641,0;9,3.4641,0;11,3.4641,0;16,3.4641,0;10,3.4641,0;17,3.4641,0;8,1.7321,0;8.2679,4.4641,0;15.134,1.9641,0;13,4.4641,0;16.866,1.9641,0;13,2.4641,0;8,3.4641,0;10,4.4641,0;14,3.4641,0;12,3.4641,0;13,3.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;8.634,18.9641,0;9.634,18.9641,0;9.134,19.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;6.5,2.0981,0;6.5,3.0981,0;8.634,5.9641,0;9.634,5.9641,0;1.433,-3.2141,0;.567,-3.7141,0;9.634,17.9641,0;8.634,17.9641,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;8.634,6.9641,0;9.634,6.9641,0;9.634,16.9641,0;8.634,16.9641,0;2.5,2.0981,0;2.5,3.0981,0;4.5,3.0981,0;4.5,2.0981,0;8.634,7.9641,0;9.634,7.9641,0;9.634,15.9641,0;8.634,15.9641,0;3.5,2.0981,0;3.5,3.0981,0;8.634,8.9641,0;9.634,8.9641,0;9.634,14.9641,0;8.634,14.9641,0;8.634,9.9641,0;9.634,9.9641,0;9.634,13.9641,0;8.634,13.9641,0;8.634,10.9641,0;9.634,10.9641,0;9.634,12.9641,0;8.634,12.9641,0;8.634,11.9641,0;9.634,11.9641,0;15,2.9641,0;15,3.9641,0;9,2.9641,0;9,3.9641,0;11,3.9641,0;11,2.9641,0;16,3.9641,0;10,2.9641,0;17,3.9641,0;17,2.9641,0;17.5,3.4641,0;
Duplicates	ChEBI184856_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184856_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184856_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184856_s0_p7.sdf