CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112012_s0 (13130)

Formula C₃₀H₆₂NO₇P

MW 579.8

InChIKey VMIYRAKBAHJAQA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 101

Rotat_Bonds 31

Unbranched_Chain 20

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 8.52

logP 7.8162

PSA 101.1

MR 163.064

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -408.7535

PM7_Total_Energy_ev -6953.32093

PM7_Electronic_Energy_ev -70289.5122

PM7_Dipole_Debye 32.96814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.021

PM7_LUMO_Energy_ev -1.997

PM7_COSMO_Area_square_ang 654.09

PM7_COSMO_Volue_cubic_ang 812.08

PM7_Electron_Affinity_ev 1.997

PM7_Ionization_Energy_ev 7.021

PM7_Energy_Gap_ev 5.024

PM7_Global_Hardness_ev 2.512

PM7_Global_Softness_ev 0.3980891719745223

PM7_Chemical_Potential_ev -4.509

PM7_Electronigativity_ev 4.509

PM7_Back_Donation_Energy_ev -0.628

PM7_Electrophilicity_ev 4.046791600318471

OPENEYE_Name [(2~{S})-2-acetoxy-3-octadecoxy-propyl] 4-(trimethylammonio)butyl phosphate

SMILES C(=O)(C)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCCCC[N+](C)(C)C

Canonical_SMILES CCCCCCCCCCCCCCCCCCOC[C@H](OC(=O)C)CO[P@@](=O)(OCCCC[N+](C)(C)C)O

InChI 1/C30H62NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-35-27-30(38-29(2)32)28-37-39(33,34)36-26-23-21-24-31(3,4)5/h30H,6-28H2,1-5H3

InChI_3D 1S/C30H62NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-35-27-30(38-29(2)32)28-37-39(33,34)36-26-23-21-24-31(3,4)5/h30H,6-28H2,1-5H3/p+1/t30-/m0/s1

AuxInfo 1/0/N:3,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,1,30,31,33,32,34,36,37,38,35,39/E:(3,4,5)(33,34)/CRV:31+1,33-1/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;;s21;s22;s22;s23;s24;;;s28s29;s4s5s6s25;;d1;;s1s30;s26s28;s27;s29;s32d34s37s38;s2;s2;s2;s3;s3;s3;s4;s4;s4;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;/rC:;-.5,-.866,0;-21.5,.866,0;-1.5,10.866,0;-.5,9.866,0;-2.5,9.866,0;-20.5,.866,0;-19.5,.866,0;-18.5,.866,0;-17.5,.866,0;-16.5,.866,0;-15.5,.866,0;-14.5,.866,0;-13.5,.866,0;-12.5,.866,0;-11.5,.866,0;-10.5,.866,0;-9.5,.866,0;-8.5,.866,0;-7.5,.866,0;-6.5,.866,0;-1.5,7.866,0;-5.5,.866,0;-1.5,6.866,0;-1.5,8.866,0;-4.5,.866,0;-1.5,5.866,0;-2.5,.866,0;-1.5,1.866,0;-1.5,.866,0;-1.5,9.866,0;-.5,3.866,0;1,0,0;-2.5,3.866,0;-.5,.866,0;-3.5,.866,0;-1.5,4.866,0;-1.5,2.866,0;-1.5,3.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-21.5,1.366,0;-21.5,.366,0;-22,.866,0;-2,10.866,0;-1,10.866,0;-1.5,11.366,0;-.5,10.366,0;-.5,9.366,0;0,9.866,0;-2.5,9.366,0;-2.5,10.366,0;-3,9.866,0;-20.5,.366,0;-20.5,1.366,0;-19.5,.366,0;-19.5,1.366,0;-18.5,1.366,0;-18.5,.366,0;-17.5,1.366,0;-17.5,.366,0;-16.5,1.366,0;-16.5,.366,0;-15.5,1.366,0;-15.5,.366,0;-14.5,1.366,0;-14.5,.366,0;-13.5,1.366,0;-13.5,.366,0;-12.5,1.366,0;-12.5,.366,0;-11.5,.366,0;-11.5,1.366,0;-10.5,.366,0;-10.5,1.366,0;-9.5,.366,0;-9.5,1.366,0;-8.5,.366,0;-8.5,1.366,0;-7.5,.366,0;-7.5,1.366,0;-6.5,.366,0;-6.5,1.366,0;-2,7.866,0;-1,7.866,0;-5.5,.366,0;-5.5,1.366,0;-1,6.866,0;-2,6.866,0;-2,8.866,0;-1,8.866,0;-4.5,.366,0;-4.5,1.366,0;-2,5.866,0;-1,5.866,0;-2.5,1.366,0;-2.5,.366,0;-1,1.866,0;-2,1.866,0;-1.5,.366,0;

Duplicates CHEMBL112012_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112012_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112012_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112012_s0.sdf

Formula	C₃₀H₆₂NO₇P
MW	579.8
InChIKey	VMIYRAKBAHJAQA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	101
Rotat_Bonds	31
Unbranched_Chain	20
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	8.52
logP	7.8162
PSA	101.1
MR	163.064
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-408.7535
PM7_Total_Energy_ev	-6953.32093
PM7_Electronic_Energy_ev	-70289.5122
PM7_Dipole_Debye	32.96814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.021
PM7_LUMO_Energy_ev	-1.997
PM7_COSMO_Area_square_ang	654.09
PM7_COSMO_Volue_cubic_ang	812.08
PM7_Electron_Affinity_ev	1.997
PM7_Ionization_Energy_ev	7.021
PM7_Energy_Gap_ev	5.024
PM7_Global_Hardness_ev	2.512
PM7_Global_Softness_ev	0.3980891719745223
PM7_Chemical_Potential_ev	-4.509
PM7_Electronigativity_ev	4.509
PM7_Back_Donation_Energy_ev	-0.628
PM7_Electrophilicity_ev	4.046791600318471
OPENEYE_Name	[(2~{S})-2-acetoxy-3-octadecoxy-propyl] 4-(trimethylammonio)butyl phosphate
SMILES	C(=O)(C)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCCCC[N+](C)(C)C
Canonical_SMILES	CCCCCCCCCCCCCCCCCCOC[C@H](OC(=O)C)CO[P@@](=O)(OCCCC[N+](C)(C)C)O
InChI	1/C30H62NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-35-27-30(38-29(2)32)28-37-39(33,34)36-26-23-21-24-31(3,4)5/h30H,6-28H2,1-5H3
InChI_3D	1S/C30H62NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-35-27-30(38-29(2)32)28-37-39(33,34)36-26-23-21-24-31(3,4)5/h30H,6-28H2,1-5H3/p+1/t30-/m0/s1
AuxInfo	1/0/N:3,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,1,30,31,33,32,34,36,37,38,35,39/E:(3,4,5)(33,34)/CRV:31+1,33-1/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;;s21;s22;s22;s23;s24;;;s28s29;s4s5s6s25;;d1;;s1s30;s26s28;s27;s29;s32d34s37s38;s2;s2;s2;s3;s3;s3;s4;s4;s4;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;/rC:;-.5,-.866,0;-21.5,.866,0;-1.5,10.866,0;-.5,9.866,0;-2.5,9.866,0;-20.5,.866,0;-19.5,.866,0;-18.5,.866,0;-17.5,.866,0;-16.5,.866,0;-15.5,.866,0;-14.5,.866,0;-13.5,.866,0;-12.5,.866,0;-11.5,.866,0;-10.5,.866,0;-9.5,.866,0;-8.5,.866,0;-7.5,.866,0;-6.5,.866,0;-1.5,7.866,0;-5.5,.866,0;-1.5,6.866,0;-1.5,8.866,0;-4.5,.866,0;-1.5,5.866,0;-2.5,.866,0;-1.5,1.866,0;-1.5,.866,0;-1.5,9.866,0;-.5,3.866,0;1,0,0;-2.5,3.866,0;-.5,.866,0;-3.5,.866,0;-1.5,4.866,0;-1.5,2.866,0;-1.5,3.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-21.5,1.366,0;-21.5,.366,0;-22,.866,0;-2,10.866,0;-1,10.866,0;-1.5,11.366,0;-.5,10.366,0;-.5,9.366,0;0,9.866,0;-2.5,9.366,0;-2.5,10.366,0;-3,9.866,0;-20.5,.366,0;-20.5,1.366,0;-19.5,.366,0;-19.5,1.366,0;-18.5,1.366,0;-18.5,.366,0;-17.5,1.366,0;-17.5,.366,0;-16.5,1.366,0;-16.5,.366,0;-15.5,1.366,0;-15.5,.366,0;-14.5,1.366,0;-14.5,.366,0;-13.5,1.366,0;-13.5,.366,0;-12.5,1.366,0;-12.5,.366,0;-11.5,.366,0;-11.5,1.366,0;-10.5,.366,0;-10.5,1.366,0;-9.5,.366,0;-9.5,1.366,0;-8.5,.366,0;-8.5,1.366,0;-7.5,.366,0;-7.5,1.366,0;-6.5,.366,0;-6.5,1.366,0;-2,7.866,0;-1,7.866,0;-5.5,.366,0;-5.5,1.366,0;-1,6.866,0;-2,6.866,0;-2,8.866,0;-1,8.866,0;-4.5,.366,0;-4.5,1.366,0;-2,5.866,0;-1,5.866,0;-2.5,1.366,0;-2.5,.366,0;-1,1.866,0;-2,1.866,0;-1.5,.366,0;
Duplicates	CHEMBL112012_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112012_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112012_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112012_s0.sdf