CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185063_s0_p7 (99730)

Formula C₃₄H₆₄NO₈P

MW 645.86

InChIKey HKRDLLPZKPKLLN-CSKMVECVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 108

Rotat_Bonds 35

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 8.12

logP 7.7224

PSA 134.78

MR 183.229

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -481.46093

PM7_Total_Energy_ev -7768.45487

PM7_Electronic_Energy_ev -93768.04027

PM7_Dipole_Debye 9.03243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.69

PM7_LUMO_Energy_ev 0.721

PM7_COSMO_Area_square_ang 619.93

PM7_COSMO_Volue_cubic_ang 939.35

PM7_Electron_Affinity_ev -0.721

PM7_Ionization_Energy_ev 8.69

PM7_Energy_Gap_ev 9.411

PM7_Global_Hardness_ev 4.7055

PM7_Global_Softness_ev 0.21251726702794602

PM7_Chemical_Potential_ev -3.9845

PM7_Electronigativity_ev 3.9845

PM7_Back_Donation_Energy_ev -1.176375

PM7_Electrophilicity_ev 1.6869875943045372

OPENEYE_Name [(2~{S})-2,3-bis[[(~{Z})-tetradec-9-enoyl]oxy]propyl] 2-(methylammonio)ethyl phosphate

SMILES C(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH2+]C)OC(=O)CCCCCCCC=CCCCC)CCCC

Canonical_SMILES CCCC/C=CCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=CCCCC)CO[P@](=O)(OCC[NH2+]C)O

InChI 1/C34H64NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-33(36)40-30-32(31-42-44(38,39)41-29-28-35-3)43-34(37)27-25-23-21-19-17-15-13-11-9-7-5-2/h10-13,32,35H,4-9,14-31H2,1-3H3,(H,38,39)/f/h35H

InChI_3D 1S/C34H64NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-33(36)40-30-32(31-42-44(38,39)41-29-28-35-3)43-34(37)27-25-23-21-19-17-15-13-11-9-7-5-2/h10-13,32,35H,4-9,14-31H2,1-3H3,(H,38,39)/p+1/b12-10-,13-11-/t32-/m0/s1

AuxInfo 1/1/N:7,8,9,16,17,18,19,10,11,1,2,3,4,12,13,20,21,24,25,28,29,26,27,22,23,14,15,30,31,32,33,34,5,6,35,36,37,38,39,40,42,43,41,44/E:(38,39)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s10s16;s11s17;s12;s13;s14;s15;s20;s21;s22;s23;s24s26;s25s27;;s30;;;s32s33;s9s30;d5;d6;;;s5s32;s6s34;s31;s33;d38s39s42s43;s1;s2;s3;s4;s7;s7;s7;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;s35;s35;/rC:;-11,-11.7321,0;-.5,-.866,0;-10.134,-11.2321,0;-8.5,-.866,0;-10.134,-3.2321,0;-2,3.4641,0;-11,-15.7321,0;-19,-1.7321,0;-.5,.866,0;-11,-12.7321,0;-1.5,-.866,0;-10.134,-10.2321,0;-7.5,-.866,0;-10.134,-4.2321,0;-1.5,2.5981,0;-11,-14.7321,0;-1,1.7321,0;-11,-13.7321,0;-2.5,-.866,0;-10.134,-9.2321,0;-6.5,-.866,0;-10.134,-5.2321,0;-3.5,-.866,0;-10.134,-8.2321,0;-5.5,-.866,0;-10.134,-6.2321,0;-4.5,-.866,0;-10.134,-7.2321,0;-17,-1.7321,0;-16,-1.7321,0;-10,-1.7321,0;-12,-1.7321,0;-11,-1.7321,0;-18,-1.7321,0;-9,0,0;-9.2679,-2.7321,0;-14,-2.7321,0;-14,-.7321,0;-9,-1.7321,0;-11,-2.7321,0;-15,-1.7321,0;-13,-1.7321,0;-14,-1.7321,0;.5,0,0;-11.433,-11.4821,0;-.25,-1.299,0;-9.701,-11.4821,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-10.5,-15.7321,0;-11.5,-15.7321,0;-11,-16.2321,0;-19,-2.2321,0;-19,-1.2321,0;-19.5,-1.7321,0;-.067,1.116,0;-.933,.616,0;-10.5,-12.7321,0;-11.5,-12.7321,0;-1.5,-.366,0;-1.5,-1.366,0;-10.634,-10.2321,0;-9.634,-10.2321,0;-7.5,-.366,0;-7.5,-1.366,0;-9.634,-4.2321,0;-10.634,-4.2321,0;-1.933,2.3481,0;-1.067,2.8481,0;-11.5,-14.7321,0;-10.5,-14.7321,0;-.567,1.9821,0;-1.433,1.4821,0;-10.5,-13.7321,0;-11.5,-13.7321,0;-2.5,-.366,0;-2.5,-1.366,0;-10.634,-9.2321,0;-9.634,-9.2321,0;-6.5,-.366,0;-6.5,-1.366,0;-9.634,-5.2321,0;-10.634,-5.2321,0;-3.5,-1.366,0;-3.5,-.366,0;-10.634,-8.2321,0;-9.634,-8.2321,0;-5.5,-.366,0;-5.5,-1.366,0;-9.634,-6.2321,0;-10.634,-6.2321,0;-4.5,-1.366,0;-4.5,-.366,0;-10.634,-7.2321,0;-9.634,-7.2321,0;-17,-2.2321,0;-17,-1.2321,0;-16,-1.2321,0;-16,-2.2321,0;-10,-1.2321,0;-10,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-11,-1.2321,0;-18,-1.2321,0;-18,-2.2321,0;

Duplicates ChEBI185063_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185063_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185063_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185063_s0_p7.sdf

Formula	C₃₄H₆₄NO₈P
MW	645.86
InChIKey	HKRDLLPZKPKLLN-CSKMVECVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	108
Rotat_Bonds	35
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	8.12
logP	7.7224
PSA	134.78
MR	183.229
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-481.46093
PM7_Total_Energy_ev	-7768.45487
PM7_Electronic_Energy_ev	-93768.04027
PM7_Dipole_Debye	9.03243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.69
PM7_LUMO_Energy_ev	0.721
PM7_COSMO_Area_square_ang	619.93
PM7_COSMO_Volue_cubic_ang	939.35
PM7_Electron_Affinity_ev	-0.721
PM7_Ionization_Energy_ev	8.69
PM7_Energy_Gap_ev	9.411
PM7_Global_Hardness_ev	4.7055
PM7_Global_Softness_ev	0.21251726702794602
PM7_Chemical_Potential_ev	-3.9845
PM7_Electronigativity_ev	3.9845
PM7_Back_Donation_Energy_ev	-1.176375
PM7_Electrophilicity_ev	1.6869875943045372
OPENEYE_Name	[(2~{S})-2,3-bis[[(~{Z})-tetradec-9-enoyl]oxy]propyl] 2-(methylammonio)ethyl phosphate
SMILES	C(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH2+]C)OC(=O)CCCCCCCC=CCCCC)CCCC
Canonical_SMILES	CCCC/C=CCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=CCCCC)CO[P@](=O)(OCC[NH2+]C)O
InChI	1/C34H64NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-33(36)40-30-32(31-42-44(38,39)41-29-28-35-3)43-34(37)27-25-23-21-19-17-15-13-11-9-7-5-2/h10-13,32,35H,4-9,14-31H2,1-3H3,(H,38,39)/f/h35H
InChI_3D	1S/C34H64NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-33(36)40-30-32(31-42-44(38,39)41-29-28-35-3)43-34(37)27-25-23-21-19-17-15-13-11-9-7-5-2/h10-13,32,35H,4-9,14-31H2,1-3H3,(H,38,39)/p+1/b12-10-,13-11-/t32-/m0/s1
AuxInfo	1/1/N:7,8,9,16,17,18,19,10,11,1,2,3,4,12,13,20,21,24,25,28,29,26,27,22,23,14,15,30,31,32,33,34,5,6,35,36,37,38,39,40,42,43,41,44/E:(38,39)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s10s16;s11s17;s12;s13;s14;s15;s20;s21;s22;s23;s24s26;s25s27;;s30;;;s32s33;s9s30;d5;d6;;;s5s32;s6s34;s31;s33;d38s39s42s43;s1;s2;s3;s4;s7;s7;s7;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;s35;s35;/rC:;-11,-11.7321,0;-.5,-.866,0;-10.134,-11.2321,0;-8.5,-.866,0;-10.134,-3.2321,0;-2,3.4641,0;-11,-15.7321,0;-19,-1.7321,0;-.5,.866,0;-11,-12.7321,0;-1.5,-.866,0;-10.134,-10.2321,0;-7.5,-.866,0;-10.134,-4.2321,0;-1.5,2.5981,0;-11,-14.7321,0;-1,1.7321,0;-11,-13.7321,0;-2.5,-.866,0;-10.134,-9.2321,0;-6.5,-.866,0;-10.134,-5.2321,0;-3.5,-.866,0;-10.134,-8.2321,0;-5.5,-.866,0;-10.134,-6.2321,0;-4.5,-.866,0;-10.134,-7.2321,0;-17,-1.7321,0;-16,-1.7321,0;-10,-1.7321,0;-12,-1.7321,0;-11,-1.7321,0;-18,-1.7321,0;-9,0,0;-9.2679,-2.7321,0;-14,-2.7321,0;-14,-.7321,0;-9,-1.7321,0;-11,-2.7321,0;-15,-1.7321,0;-13,-1.7321,0;-14,-1.7321,0;.5,0,0;-11.433,-11.4821,0;-.25,-1.299,0;-9.701,-11.4821,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-10.5,-15.7321,0;-11.5,-15.7321,0;-11,-16.2321,0;-19,-2.2321,0;-19,-1.2321,0;-19.5,-1.7321,0;-.067,1.116,0;-.933,.616,0;-10.5,-12.7321,0;-11.5,-12.7321,0;-1.5,-.366,0;-1.5,-1.366,0;-10.634,-10.2321,0;-9.634,-10.2321,0;-7.5,-.366,0;-7.5,-1.366,0;-9.634,-4.2321,0;-10.634,-4.2321,0;-1.933,2.3481,0;-1.067,2.8481,0;-11.5,-14.7321,0;-10.5,-14.7321,0;-.567,1.9821,0;-1.433,1.4821,0;-10.5,-13.7321,0;-11.5,-13.7321,0;-2.5,-.366,0;-2.5,-1.366,0;-10.634,-9.2321,0;-9.634,-9.2321,0;-6.5,-.366,0;-6.5,-1.366,0;-9.634,-5.2321,0;-10.634,-5.2321,0;-3.5,-1.366,0;-3.5,-.366,0;-10.634,-8.2321,0;-9.634,-8.2321,0;-5.5,-.366,0;-5.5,-1.366,0;-9.634,-6.2321,0;-10.634,-6.2321,0;-4.5,-1.366,0;-4.5,-.366,0;-10.634,-7.2321,0;-9.634,-7.2321,0;-17,-2.2321,0;-17,-1.2321,0;-16,-1.2321,0;-16,-2.2321,0;-10,-1.2321,0;-10,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-11,-1.2321,0;-18,-1.2321,0;-18,-2.2321,0;
Duplicates	ChEBI185063_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185063_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185063_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185063_s0_p7.sdf