CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191286_s0 (105123)

Formula C₃₄H₆₈NO₈P

MW 649.89

InChIKey VBWSYJOSSOZQOH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 112

Rotat_Bonds 35

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 9.79

logP 8.9032

PSA 118.17

MR 182.492

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -503.33812

PM7_Total_Energy_ev -7823.05356

PM7_Electronic_Energy_ev -89128.16364

PM7_Dipole_Debye 17.09874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.195

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 692.15

PM7_COSMO_Volue_cubic_ang 915.39

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 8.195

PM7_Energy_Gap_ev 7.506

PM7_Global_Hardness_ev 3.753

PM7_Global_Softness_ev 0.2664535038635758

PM7_Chemical_Potential_ev -4.442

PM7_Electronigativity_ev 4.442

PM7_Back_Donation_Energy_ev -0.93825

PM7_Electrophilicity_ev 2.62874553690381

OPENEYE_Name [(2~{R})-3-decanoyloxy-2-hexadecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=O)(CCCCCCCCC)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCC

InChI 1/C34H68NO8P/c1-6-8-10-12-14-15-16-17-18-19-21-23-25-27-34(37)43-32(31-42-44(38,39)41-29-28-35(3,4)5)30-40-33(36)26-24-22-20-13-11-9-7-2/h32H,6-31H2,1-5H3

InChI_3D 1S/C34H68NO8P/c1-6-8-10-12-14-15-16-17-18-19-21-23-25-27-34(37)43-32(31-42-44(38,39)41-29-28-35(3,4)5)30-40-33(36)26-24-22-20-13-11-9-7-2/h32H,6-31H2,1-5H3/p+1/t32-/m1/s1

AuxInfo 1/0/N:4,3,5,6,7,11,10,15,14,19,18,23,22,25,27,29,28,26,24,20,21,16,17,12,13,8,9,30,31,32,33,34,1,2,35,37,38,36,39,40,42,43,41,44/E:(3,4,5)(38,39)/CRV:35+1,38-1/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s20;s19;s21;s23;s24;s25;s26;s27s28;;s30;;;s32s33;s5s6s7s30;;d1;d2;;s1s32;s2s34;s31;s33;s36d39s42s43;s3;s3;s3;s4;s4;s4;s5;s5;s5;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;s33;s34;/rC:;-4,1.7321,0;-4.5,-7.7942,0;-19,1.732,0;-2.5,8.866,0;-3.5,7.866,0;-1.5,7.866,0;-.5,-.866,0;-5,1.7321,0;-4,-6.9282,0;-18,1.732,0;-1,-1.7321,0;-6,1.7321,0;-3.5,-6.0622,0;-17,1.732,0;-1.5,-2.5981,0;-7,1.7321,0;-3,-5.1962,0;-16,1.732,0;-2,-3.4641,0;-8,1.7321,0;-2.5,-4.3301,0;-15,1.732,0;-9,1.7321,0;-14,1.732,0;-10,1.7321,0;-13,1.732,0;-11,1.7321,0;-12,1.732,0;-2.5,6.866,0;-2.5,5.866,0;-1.5,.866,0;-2.5,1.866,0;-2.5,.866,0;-2.5,7.866,0;-1.5,3.866,0;1,0,0;-3.5,2.5981,0;-3.5,3.866,0;-.5,.866,0;-3.5,.866,0;-2.5,4.866,0;-2.5,2.866,0;-2.5,3.866,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-19,2.232,0;-19,1.232,0;-19.5,1.732,0;-3,8.866,0;-2,8.866,0;-2.5,9.366,0;-3.5,8.366,0;-3.5,7.366,0;-4,7.866,0;-1.5,7.366,0;-1.5,8.366,0;-1,7.866,0;-.067,-1.116,0;-.933,-.616,0;-5,2.2321,0;-5,1.2321,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-18,1.232,0;-18,2.232,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6,2.2321,0;-6,1.2321,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-17,1.232,0;-17,2.232,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-7,2.2321,0;-7,1.2321,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-16,1.232,0;-16,2.232,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-8,2.2321,0;-8,1.2321,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-15,1.232,0;-15,2.232,0;-9,2.2321,0;-9,1.2321,0;-14,1.232,0;-14,2.232,0;-10,2.2321,0;-10,1.2321,0;-13,1.232,0;-13,2.232,0;-11,2.2321,0;-11,1.2321,0;-12,1.232,0;-12,2.232,0;-2,6.866,0;-3,6.866,0;-3,5.866,0;-2,5.866,0;-1.5,.366,0;-1.5,1.366,0;-2,1.866,0;-3,1.866,0;-2.5,.366,0;

Duplicates ChEBI191286_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191286_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191286_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191286_s0.sdf

Formula	C₃₄H₆₈NO₈P
MW	649.89
InChIKey	VBWSYJOSSOZQOH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	112
Rotat_Bonds	35
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	9.79
logP	8.9032
PSA	118.17
MR	182.492
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-503.33812
PM7_Total_Energy_ev	-7823.05356
PM7_Electronic_Energy_ev	-89128.16364
PM7_Dipole_Debye	17.09874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.195
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	692.15
PM7_COSMO_Volue_cubic_ang	915.39
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	8.195
PM7_Energy_Gap_ev	7.506
PM7_Global_Hardness_ev	3.753
PM7_Global_Softness_ev	0.2664535038635758
PM7_Chemical_Potential_ev	-4.442
PM7_Electronigativity_ev	4.442
PM7_Back_Donation_Energy_ev	-0.93825
PM7_Electrophilicity_ev	2.62874553690381
OPENEYE_Name	[(2~{R})-3-decanoyloxy-2-hexadecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=O)(CCCCCCCCC)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCC
InChI	1/C34H68NO8P/c1-6-8-10-12-14-15-16-17-18-19-21-23-25-27-34(37)43-32(31-42-44(38,39)41-29-28-35(3,4)5)30-40-33(36)26-24-22-20-13-11-9-7-2/h32H,6-31H2,1-5H3
InChI_3D	1S/C34H68NO8P/c1-6-8-10-12-14-15-16-17-18-19-21-23-25-27-34(37)43-32(31-42-44(38,39)41-29-28-35(3,4)5)30-40-33(36)26-24-22-20-13-11-9-7-2/h32H,6-31H2,1-5H3/p+1/t32-/m1/s1
AuxInfo	1/0/N:4,3,5,6,7,11,10,15,14,19,18,23,22,25,27,29,28,26,24,20,21,16,17,12,13,8,9,30,31,32,33,34,1,2,35,37,38,36,39,40,42,43,41,44/E:(3,4,5)(38,39)/CRV:35+1,38-1/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s20;s19;s21;s23;s24;s25;s26;s27s28;;s30;;;s32s33;s5s6s7s30;;d1;d2;;s1s32;s2s34;s31;s33;s36d39s42s43;s3;s3;s3;s4;s4;s4;s5;s5;s5;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;s33;s34;/rC:;-4,1.7321,0;-4.5,-7.7942,0;-19,1.732,0;-2.5,8.866,0;-3.5,7.866,0;-1.5,7.866,0;-.5,-.866,0;-5,1.7321,0;-4,-6.9282,0;-18,1.732,0;-1,-1.7321,0;-6,1.7321,0;-3.5,-6.0622,0;-17,1.732,0;-1.5,-2.5981,0;-7,1.7321,0;-3,-5.1962,0;-16,1.732,0;-2,-3.4641,0;-8,1.7321,0;-2.5,-4.3301,0;-15,1.732,0;-9,1.7321,0;-14,1.732,0;-10,1.7321,0;-13,1.732,0;-11,1.7321,0;-12,1.732,0;-2.5,6.866,0;-2.5,5.866,0;-1.5,.866,0;-2.5,1.866,0;-2.5,.866,0;-2.5,7.866,0;-1.5,3.866,0;1,0,0;-3.5,2.5981,0;-3.5,3.866,0;-.5,.866,0;-3.5,.866,0;-2.5,4.866,0;-2.5,2.866,0;-2.5,3.866,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-19,2.232,0;-19,1.232,0;-19.5,1.732,0;-3,8.866,0;-2,8.866,0;-2.5,9.366,0;-3.5,8.366,0;-3.5,7.366,0;-4,7.866,0;-1.5,7.366,0;-1.5,8.366,0;-1,7.866,0;-.067,-1.116,0;-.933,-.616,0;-5,2.2321,0;-5,1.2321,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-18,1.232,0;-18,2.232,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6,2.2321,0;-6,1.2321,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-17,1.232,0;-17,2.232,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-7,2.2321,0;-7,1.2321,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-16,1.232,0;-16,2.232,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-8,2.2321,0;-8,1.2321,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-15,1.232,0;-15,2.232,0;-9,2.2321,0;-9,1.2321,0;-14,1.232,0;-14,2.232,0;-10,2.2321,0;-10,1.2321,0;-13,1.232,0;-13,2.232,0;-11,2.2321,0;-11,1.2321,0;-12,1.232,0;-12,2.232,0;-2,6.866,0;-3,6.866,0;-3,5.866,0;-2,5.866,0;-1.5,.366,0;-1.5,1.366,0;-2,1.866,0;-3,1.866,0;-2.5,.366,0;
Duplicates	ChEBI191286_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191286_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191286_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191286_s0.sdf