CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192331_s0 (105968)

Formula C₄₀H₇₆NO₇P

MW 714.02

InChIKey HBSHQXCUTWXTCM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 38

Unbranched_Chain 20

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 10.63

logP 11.3928

PSA 101.1

MR 209.712

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -423.73117

PM7_Total_Energy_ev -8370.80151

PM7_Electronic_Energy_ev -110125.63005

PM7_Dipole_Debye 19.14474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.779

PM7_LUMO_Energy_ev -0.898

PM7_COSMO_Area_square_ang 669.2

PM7_COSMO_Volue_cubic_ang 1068.3

PM7_Electron_Affinity_ev 0.898

PM7_Ionization_Energy_ev 7.779

PM7_Energy_Gap_ev 6.881

PM7_Global_Hardness_ev 3.4405

PM7_Global_Softness_ev 0.29065542799011773

PM7_Chemical_Potential_ev -4.3385

PM7_Electronigativity_ev 4.3385

PM7_Back_Donation_Energy_ev -0.860125

PM7_Electrophilicity_ev 2.7354428498764713

OPENEYE_Name [(2~{S})-3-[(1~{Z},9~{Z})-octadeca-1,9-dienoxy]-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

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

Canonical_SMILES CCCCCCCC/C=CCCCCCC/C=COC[C@H](OC(=O)CCCCCCC/C=CCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O

InChI 1/C40H76NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-17-15-13-11-9-7-2/h13,15,19-20,32,35,39H,6-12,14,16-18,21-31,33-34,36-38H2,1-5H3

InChI_3D 1S/C40H76NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-17-15-13-11-9-7-2/h13,15,19-20,32,35,39H,6-12,14,16-18,21-31,33-34,36-38H2,1-5H3/p+1/b15-13-,20-19-,35-32-/t39-/m0/s1

AuxInfo 1/0/N:9,8,10,11,12,20,19,27,21,33,13,35,1,30,2,24,14,16,4,3,15,22,23,28,29,31,34,25,32,17,26,5,18,36,6,37,38,39,40,7,41,43,42,44,45,47,48,46,49/E:(3,4,5)(43,44)/CRV:41+1,43-1/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;;;;;;;s1;s2;s3;s4;s5;s7;s8;s9;s13s19;s15;s14;s16;s17;s18;s20;s22;s23;s24;s25s28;s26;s27;s29s32;s30s33;;s36;;;s38s39;s10s11s12s36;;d7;;s6s38;s7s40;s37;s39;s42d44s47s48;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;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;s37;s38;s38;s39;s39;s40;/rC:;-.5,-.866,0;-16.9282,5.268,0;-16.9282,6.268,0;-10.866,1.768,0;-10.866,.768,0;-8.5,-.866,0;-2,3.4641,0;-10,10.268,0;-10,-9.732,0;-11,-8.732,0;-9,-8.732,0;-.5,.866,0;-1.5,-.866,0;-16.0622,4.768,0;-16.0622,6.768,0;-11.732,2.268,0;-7.5,-.866,0;-1.5,2.5981,0;-10.866,9.768,0;-1,1.7321,0;-15.1961,4.268,0;-2.5,-.866,0;-15.1962,7.268,0;-12.5981,2.768,0;-6.5,-.866,0;-11.7321,9.268,0;-14.3301,3.768,0;-3.5,-.866,0;-14.3301,7.768,0;-13.4641,3.268,0;-5.5,-.866,0;-12.5981,8.768,0;-4.5,-.866,0;-13.4641,8.268,0;-10,-7.732,0;-10,-6.732,0;-10,-.732,0;-10,-2.732,0;-10,-1.732,0;-10,-8.732,0;-9,-4.732,0;-9,0,0;-11,-4.732,0;-10,.268,0;-9,-1.732,0;-10,-5.732,0;-10,-3.732,0;-10,-4.732,0;.5,0,0;-.25,-1.299,0;-17.3612,5.018,0;-17.3612,6.518,0;-10.433,2.018,0;-11.299,.518,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-9.75,9.8349,0;-10.25,10.701,0;-9.567,10.518,0;-9.5,-9.732,0;-10.5,-9.732,0;-10,-10.232,0;-11,-9.232,0;-11,-8.232,0;-11.5,-8.732,0;-9,-8.232,0;-9,-9.232,0;-8.5,-8.732,0;-.067,1.116,0;-.933,.616,0;-1.5,-1.366,0;-1.5,-.366,0;-15.8122,5.201,0;-16.3122,4.3349,0;-15.8122,6.3349,0;-16.3122,7.201,0;-11.982,1.8349,0;-11.482,2.701,0;-7.5,-.366,0;-7.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-11.116,10.201,0;-10.616,9.3349,0;-.567,1.9821,0;-1.433,1.4821,0;-14.9461,4.701,0;-15.4461,3.8349,0;-2.5,-1.366,0;-2.5,-.366,0;-14.9462,6.8349,0;-15.4462,7.701,0;-12.8481,2.3349,0;-12.3481,3.201,0;-6.5,-.366,0;-6.5,-1.366,0;-11.9821,9.701,0;-11.4821,8.8349,0;-14.0801,4.201,0;-14.5801,3.3349,0;-3.5,-1.366,0;-3.5,-.366,0;-14.0801,7.3349,0;-14.5801,8.201,0;-13.7141,2.8349,0;-13.2141,3.701,0;-5.5,-.366,0;-5.5,-1.366,0;-12.8481,9.201,0;-12.3481,8.3349,0;-4.5,-1.366,0;-4.5,-.366,0;-13.2141,7.8349,0;-13.7141,8.701,0;-9.5,-7.732,0;-10.5,-7.732,0;-10.5,-6.732,0;-9.5,-6.732,0;-10.5,-.732,0;-9.5,-.732,0;-9.5,-2.732,0;-10.5,-2.732,0;-10.5,-1.732,0;

Duplicates ChEBI192331_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192331_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192331_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192331_s0.sdf

Formula	C₄₀H₇₆NO₇P
MW	714.02
InChIKey	HBSHQXCUTWXTCM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	38
Unbranched_Chain	20
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	10.63
logP	11.3928
PSA	101.1
MR	209.712
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-423.73117
PM7_Total_Energy_ev	-8370.80151
PM7_Electronic_Energy_ev	-110125.63005
PM7_Dipole_Debye	19.14474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.779
PM7_LUMO_Energy_ev	-0.898
PM7_COSMO_Area_square_ang	669.2
PM7_COSMO_Volue_cubic_ang	1068.3
PM7_Electron_Affinity_ev	0.898
PM7_Ionization_Energy_ev	7.779
PM7_Energy_Gap_ev	6.881
PM7_Global_Hardness_ev	3.4405
PM7_Global_Softness_ev	0.29065542799011773
PM7_Chemical_Potential_ev	-4.3385
PM7_Electronigativity_ev	4.3385
PM7_Back_Donation_Energy_ev	-0.860125
PM7_Electrophilicity_ev	2.7354428498764713
OPENEYE_Name	[(2~{S})-3-[(1~{Z},9~{Z})-octadeca-1,9-dienoxy]-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCCCCCCCC(=O)OC(COC=CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCC/C=COC[C@H](OC(=O)CCCCCCC/C=CCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C40H76NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-17-15-13-11-9-7-2/h13,15,19-20,32,35,39H,6-12,14,16-18,21-31,33-34,36-38H2,1-5H3
InChI_3D	1S/C40H76NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-17-15-13-11-9-7-2/h13,15,19-20,32,35,39H,6-12,14,16-18,21-31,33-34,36-38H2,1-5H3/p+1/b15-13-,20-19-,35-32-/t39-/m0/s1
AuxInfo	1/0/N:9,8,10,11,12,20,19,27,21,33,13,35,1,30,2,24,14,16,4,3,15,22,23,28,29,31,34,25,32,17,26,5,18,36,6,37,38,39,40,7,41,43,42,44,45,47,48,46,49/E:(3,4,5)(43,44)/CRV:41+1,43-1/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;;;;;;;s1;s2;s3;s4;s5;s7;s8;s9;s13s19;s15;s14;s16;s17;s18;s20;s22;s23;s24;s25s28;s26;s27;s29s32;s30s33;;s36;;;s38s39;s10s11s12s36;;d7;;s6s38;s7s40;s37;s39;s42d44s47s48;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;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;s37;s38;s38;s39;s39;s40;/rC:;-.5,-.866,0;-16.9282,5.268,0;-16.9282,6.268,0;-10.866,1.768,0;-10.866,.768,0;-8.5,-.866,0;-2,3.4641,0;-10,10.268,0;-10,-9.732,0;-11,-8.732,0;-9,-8.732,0;-.5,.866,0;-1.5,-.866,0;-16.0622,4.768,0;-16.0622,6.768,0;-11.732,2.268,0;-7.5,-.866,0;-1.5,2.5981,0;-10.866,9.768,0;-1,1.7321,0;-15.1961,4.268,0;-2.5,-.866,0;-15.1962,7.268,0;-12.5981,2.768,0;-6.5,-.866,0;-11.7321,9.268,0;-14.3301,3.768,0;-3.5,-.866,0;-14.3301,7.768,0;-13.4641,3.268,0;-5.5,-.866,0;-12.5981,8.768,0;-4.5,-.866,0;-13.4641,8.268,0;-10,-7.732,0;-10,-6.732,0;-10,-.732,0;-10,-2.732,0;-10,-1.732,0;-10,-8.732,0;-9,-4.732,0;-9,0,0;-11,-4.732,0;-10,.268,0;-9,-1.732,0;-10,-5.732,0;-10,-3.732,0;-10,-4.732,0;.5,0,0;-.25,-1.299,0;-17.3612,5.018,0;-17.3612,6.518,0;-10.433,2.018,0;-11.299,.518,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-9.75,9.8349,0;-10.25,10.701,0;-9.567,10.518,0;-9.5,-9.732,0;-10.5,-9.732,0;-10,-10.232,0;-11,-9.232,0;-11,-8.232,0;-11.5,-8.732,0;-9,-8.232,0;-9,-9.232,0;-8.5,-8.732,0;-.067,1.116,0;-.933,.616,0;-1.5,-1.366,0;-1.5,-.366,0;-15.8122,5.201,0;-16.3122,4.3349,0;-15.8122,6.3349,0;-16.3122,7.201,0;-11.982,1.8349,0;-11.482,2.701,0;-7.5,-.366,0;-7.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-11.116,10.201,0;-10.616,9.3349,0;-.567,1.9821,0;-1.433,1.4821,0;-14.9461,4.701,0;-15.4461,3.8349,0;-2.5,-1.366,0;-2.5,-.366,0;-14.9462,6.8349,0;-15.4462,7.701,0;-12.8481,2.3349,0;-12.3481,3.201,0;-6.5,-.366,0;-6.5,-1.366,0;-11.9821,9.701,0;-11.4821,8.8349,0;-14.0801,4.201,0;-14.5801,3.3349,0;-3.5,-1.366,0;-3.5,-.366,0;-14.0801,7.3349,0;-14.5801,8.201,0;-13.7141,2.8349,0;-13.2141,3.701,0;-5.5,-.366,0;-5.5,-1.366,0;-12.8481,9.201,0;-12.3481,8.3349,0;-4.5,-1.366,0;-4.5,-.366,0;-13.2141,7.8349,0;-13.7141,8.701,0;-9.5,-7.732,0;-10.5,-7.732,0;-10.5,-6.732,0;-9.5,-6.732,0;-10.5,-.732,0;-9.5,-.732,0;-9.5,-2.732,0;-10.5,-2.732,0;-10.5,-1.732,0;
Duplicates	ChEBI192331_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192331_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192331_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192331_s0.sdf