CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189600_s0_t1 (103791)

Formula C₃₂H₆₂NO₇P

MW 603.82

InChIKey WZROONYOBBPVNU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 103

Rotat_Bonds 32

Unbranched_Chain 23

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.92

logP 7.8844

PSA 112.1

MR 171.807

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -406.44136

PM7_Total_Energy_ev -7199.17298

PM7_Electronic_Energy_ev -80901.16516

PM7_Dipole_Debye 15.67089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.218

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 628.02

PM7_COSMO_Volue_cubic_ang 850.76

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 8.218

PM7_Energy_Gap_ev 7.546

PM7_Global_Hardness_ev 3.773

PM7_Global_Softness_ev 0.26504108136761195

PM7_Chemical_Potential_ev -4.445

PM7_Electronigativity_ev 4.445

PM7_Back_Donation_Energy_ev -0.94325

PM7_Electrophilicity_ev 2.618344155844156

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(2~{E},6~{E})-tetracosa-2,6-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(C=CC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O)CC=CCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(=O)OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O

InChI 1/C32H62NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32(35)38-29-31(34)30-40-41(36,37)39-28-27-33(2,3)4/h21-22,25-26,31,34H,5-20,23-24,27-30H2,1-4H3

InChI_3D 1S/C32H62NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32(35)38-29-31(34)30-40-41(36,37)39-28-27-33(2,3)4/h21-22,25-26,31,34H,5-20,23-24,27-30H2,1-4H3/p+1/b22-21+,26-25+/t31-/m1/s1

AuxInfo 1/0/N:6,7,8,9,13,15,17,19,21,23,25,27,26,24,22,20,18,16,14,12,4,2,10,1,3,11,28,29,30,31,32,5,33,36,34,35,37,38,39,40,41/E:(2,3,4)(36,37)/CRV:33+1,37-1/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;w2;;;;;;s1s2;w3s5;s4;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s26;;s28;;;s30s31;s7s8s9s28;d5;;s32;;s5s30;s29;s31;d35s37s39s40;s1;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;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;s36;/rC:;-2,0,0;1,0,0;-2.5,.866,0;2.5,.866,0;-19.5,.866,0;6,-5.2679,0;5,-4.2679,0;7,-4.2679,0;-1,0,0;1.5,.866,0;-3.5,.866,0;-18.5,.866,0;-4.5,.866,0;-17.5,.866,0;-5.5,.866,0;-16.5,.866,0;-6.5,.866,0;-15.5,.866,0;-7.5,.866,0;-14.5,.866,0;-8.5,.866,0;-13.5,.866,0;-9.5,.866,0;-12.5,.866,0;-10.5,.866,0;-11.5,.866,0;6,-3.2679,0;6,-2.2679,0;4,1.7321,0;6,1.7321,0;5,1.7321,0;6,-4.2679,0;3,0,0;7,-.2679,0;5,2.7321,0;5,-.2679,0;3,1.7321,0;6,-1.2679,0;6,.7321,0;6,-.2679,0;0,-.5,0;0,.5,0;-2.25,-.433,0;1.25,-.433,0;-2.25,1.299,0;-19.5,1.366,0;-19.5,.366,0;-20,.866,0;5.5,-5.2679,0;6.5,-5.2679,0;6,-5.7679,0;5,-4.7679,0;5,-3.7679,0;4.5,-4.2679,0;7,-3.7679,0;7,-4.7679,0;7.5,-4.2679,0;-1,-.5,0;-1,.5,0;1.25,1.299,0;-3.5,1.366,0;-3.5,.366,0;-18.5,.366,0;-18.5,1.366,0;-4.5,1.366,0;-4.5,.366,0;-17.5,.366,0;-17.5,1.366,0;-5.5,1.366,0;-5.5,.366,0;-16.5,.366,0;-16.5,1.366,0;-6.5,1.366,0;-6.5,.366,0;-15.5,.366,0;-15.5,1.366,0;-7.5,1.366,0;-7.5,.366,0;-14.5,.366,0;-14.5,1.366,0;-8.5,1.366,0;-8.5,.366,0;-13.5,.366,0;-13.5,1.366,0;-9.5,1.366,0;-9.5,.366,0;-12.5,.366,0;-12.5,1.366,0;-10.5,1.366,0;-10.5,.366,0;-11.5,.366,0;-11.5,1.366,0;6.5,-3.2679,0;5.5,-3.2679,0;5.5,-2.2679,0;6.5,-2.2679,0;4,1.2321,0;4,2.2321,0;6.5,1.7321,0;6,2.2321,0;5,1.2321,0;4.567,2.9821,0;

Duplicates ChEBI189600_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189600_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189600_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189600_s0_t1.sdf

Formula	C₃₂H₆₂NO₇P
MW	603.82
InChIKey	WZROONYOBBPVNU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	103
Rotat_Bonds	32
Unbranched_Chain	23
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.92
logP	7.8844
PSA	112.1
MR	171.807
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-406.44136
PM7_Total_Energy_ev	-7199.17298
PM7_Electronic_Energy_ev	-80901.16516
PM7_Dipole_Debye	15.67089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.218
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	628.02
PM7_COSMO_Volue_cubic_ang	850.76
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	8.218
PM7_Energy_Gap_ev	7.546
PM7_Global_Hardness_ev	3.773
PM7_Global_Softness_ev	0.26504108136761195
PM7_Chemical_Potential_ev	-4.445
PM7_Electronigativity_ev	4.445
PM7_Back_Donation_Energy_ev	-0.94325
PM7_Electrophilicity_ev	2.618344155844156
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(2~{E},6~{E})-tetracosa-2,6-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(C=CC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O)CC=CCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(=O)OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O
InChI	1/C32H62NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32(35)38-29-31(34)30-40-41(36,37)39-28-27-33(2,3)4/h21-22,25-26,31,34H,5-20,23-24,27-30H2,1-4H3
InChI_3D	1S/C32H62NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32(35)38-29-31(34)30-40-41(36,37)39-28-27-33(2,3)4/h21-22,25-26,31,34H,5-20,23-24,27-30H2,1-4H3/p+1/b22-21+,26-25+/t31-/m1/s1
AuxInfo	1/0/N:6,7,8,9,13,15,17,19,21,23,25,27,26,24,22,20,18,16,14,12,4,2,10,1,3,11,28,29,30,31,32,5,33,36,34,35,37,38,39,40,41/E:(2,3,4)(36,37)/CRV:33+1,37-1/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;w2;;;;;;s1s2;w3s5;s4;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s26;;s28;;;s30s31;s7s8s9s28;d5;;s32;;s5s30;s29;s31;d35s37s39s40;s1;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;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;s36;/rC:;-2,0,0;1,0,0;-2.5,.866,0;2.5,.866,0;-19.5,.866,0;6,-5.2679,0;5,-4.2679,0;7,-4.2679,0;-1,0,0;1.5,.866,0;-3.5,.866,0;-18.5,.866,0;-4.5,.866,0;-17.5,.866,0;-5.5,.866,0;-16.5,.866,0;-6.5,.866,0;-15.5,.866,0;-7.5,.866,0;-14.5,.866,0;-8.5,.866,0;-13.5,.866,0;-9.5,.866,0;-12.5,.866,0;-10.5,.866,0;-11.5,.866,0;6,-3.2679,0;6,-2.2679,0;4,1.7321,0;6,1.7321,0;5,1.7321,0;6,-4.2679,0;3,0,0;7,-.2679,0;5,2.7321,0;5,-.2679,0;3,1.7321,0;6,-1.2679,0;6,.7321,0;6,-.2679,0;0,-.5,0;0,.5,0;-2.25,-.433,0;1.25,-.433,0;-2.25,1.299,0;-19.5,1.366,0;-19.5,.366,0;-20,.866,0;5.5,-5.2679,0;6.5,-5.2679,0;6,-5.7679,0;5,-4.7679,0;5,-3.7679,0;4.5,-4.2679,0;7,-3.7679,0;7,-4.7679,0;7.5,-4.2679,0;-1,-.5,0;-1,.5,0;1.25,1.299,0;-3.5,1.366,0;-3.5,.366,0;-18.5,.366,0;-18.5,1.366,0;-4.5,1.366,0;-4.5,.366,0;-17.5,.366,0;-17.5,1.366,0;-5.5,1.366,0;-5.5,.366,0;-16.5,.366,0;-16.5,1.366,0;-6.5,1.366,0;-6.5,.366,0;-15.5,.366,0;-15.5,1.366,0;-7.5,1.366,0;-7.5,.366,0;-14.5,.366,0;-14.5,1.366,0;-8.5,1.366,0;-8.5,.366,0;-13.5,.366,0;-13.5,1.366,0;-9.5,1.366,0;-9.5,.366,0;-12.5,.366,0;-12.5,1.366,0;-10.5,1.366,0;-10.5,.366,0;-11.5,.366,0;-11.5,1.366,0;6.5,-3.2679,0;5.5,-3.2679,0;5.5,-2.2679,0;6.5,-2.2679,0;4,1.2321,0;4,2.2321,0;6.5,1.7321,0;6,2.2321,0;5,1.2321,0;4.567,2.9821,0;
Duplicates	ChEBI189600_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189600_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189600_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189600_s0_t1.sdf