CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31855_p7 (9843)

Formula C₂₉H₃₅NO₅P

MW 508.57

InChIKey QZUHFMXJZOUZFI-LTRRCRPWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.97

logP 5.1739

PSA 90.24

MR 148.232

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.76455

PM7_Total_Energy_ev -5874.83968

PM7_Electronic_Energy_ev -58078.91624

PM7_Dipole_Debye 20.45604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.117

PM7_LUMO_Energy_ev 2.195

PM7_COSMO_Area_square_ang 476.75

PM7_COSMO_Volue_cubic_ang 633.55

PM7_Electron_Affinity_ev -2.195

PM7_Ionization_Energy_ev 4.117

PM7_Energy_Gap_ev 6.312

PM7_Global_Hardness_ev 3.156

PM7_Global_Softness_ev 0.31685678073510776

PM7_Chemical_Potential_ev -0.961

PM7_Electronigativity_ev 0.961

PM7_Back_Donation_Energy_ev -0.789

PM7_Electrophilicity_ev 0.1463119455006337

OPENEYE_Name [4-[(~{E})-1-[4-[2-(dimethylammonio)ethoxy]phenyl]-2-(4-isopropylphenyl)but-1-enyl]phenyl] phosphate

SMILES c1cc(ccc1C(=C(c2ccc(cc2)OCC[NH+](C)C)c3ccc(cc3)OP(=O)([O-])[O-])CC)C(C)C

Canonical_SMILES CC/C(=C(c1ccc(cc1)OP(=O)(O)O)/c1ccc(cc1)OCC[NH+](C)C)/c1ccc(cc1)C(C)C

InChI 1/C29H36NO5P/c1-6-28(23-9-7-22(8-10-23)21(2)3)29(25-13-17-27(18-14-25)35-36(31,32)33)24-11-15-26(16-12-24)34-20-19-30(4)5/h7-18,21H,6,19-20H2,1-5H3,(H2,31,32,33)/p-1/fC29H35NO5P/h30H/q-1

InChI_3D 1S/C29H36NO5P/c1-6-28(23-9-7-22(8-10-23)21(2)3)29(25-13-17-27(18-14-25)35-36(31,32)33)24-11-15-26(16-12-24)34-20-19-30(4)5/h7-18,21H,6,19-20H2,1-5H3,(H2,31,32,33)/p+1/b29-28+

AuxInfo 1/1/N:21,22,23,24,25,26,7,8,1,2,3,4,5,6,9,10,11,12,27,28,29,16,15,13,14,17,18,20,19,30,31,32,33,34,35,36/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(31,32,33)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-O-OOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s3d4;s5d6;s1d2;s7d8;s9d10;s11d12;s13s14;s15w19;;;;;;s20s21;;s27;s16s22s23;s24s25s27;;;;s17s28;s18;d31s32s33s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;/rC:-.8675,.4975,0;.8675,.4975,0;.0015,-3.7475,0;-1.7335,-3.7475,0;-3.2462,-1.1275,0;-2.3787,.375,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,-4.7527,0;-1.7335,-4.7527,0;-4.1167,-.6249,0;-3.2492,.8776,0;-.866,-3.25,0;-2.3816,-.625,0;;0,2.0104,0;-.866,-5.2604,0;-4.1226,.3802,0;-.866,-1.5,0;0,-1,0;1.7321,-2,0;-1,3.0104,0;1,3.0104,0;-2.9641,-8.6264,0;-4.3301,-8.2604,0;.866,-1.5,0;-2.5981,-7.2604,0;-1.7321,-6.7604,0;0,3.0104,0;-3.4641,-7.7604,0;-7.3702,.2552,0;-7.0042,1.6212,0;-6.0042,-.1108,0;-.866,-6.2604,0;-5.6382,1.2552,0;-6.5042,.7552,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,-3.4969,0;-2.1662,-3.4969,0;-3.2454,-1.6275,0;-1.9453,.6244,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,-5.0014,0;-2.1673,-5.0014,0;-4.549,-.8762,0;-3.2477,1.3776,0;1.9821,-1.567,0;1.4821,-2.433,0;2.1651,-2.25,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1.5,3.0104,0;1,2.5104,0;-2.5311,-8.3764,0;-2.7141,-9.0594,0;-3.3971,-8.8764,0;-4.0801,-8.6934,0;-4.5801,-7.8274,0;-4.7631,-8.5104,0;1.116,-1.067,0;.616,-1.933,0;-2.3481,-7.6934,0;-2.8481,-6.8274,0;-1.4821,-7.1934,0;-1.9821,-6.3274,0;0,3.5104,0;-3.7141,-7.3274,0;

Duplicates ChEBI31855_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31855_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31855_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31855_p7.sdf

Formula	C₂₉H₃₅NO₅P
MW	508.57
InChIKey	QZUHFMXJZOUZFI-LTRRCRPWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.97
logP	5.1739
PSA	90.24
MR	148.232
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.76455
PM7_Total_Energy_ev	-5874.83968
PM7_Electronic_Energy_ev	-58078.91624
PM7_Dipole_Debye	20.45604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.117
PM7_LUMO_Energy_ev	2.195
PM7_COSMO_Area_square_ang	476.75
PM7_COSMO_Volue_cubic_ang	633.55
PM7_Electron_Affinity_ev	-2.195
PM7_Ionization_Energy_ev	4.117
PM7_Energy_Gap_ev	6.312
PM7_Global_Hardness_ev	3.156
PM7_Global_Softness_ev	0.31685678073510776
PM7_Chemical_Potential_ev	-0.961
PM7_Electronigativity_ev	0.961
PM7_Back_Donation_Energy_ev	-0.789
PM7_Electrophilicity_ev	0.1463119455006337
OPENEYE_Name	[4-[(~{E})-1-[4-[2-(dimethylammonio)ethoxy]phenyl]-2-(4-isopropylphenyl)but-1-enyl]phenyl] phosphate
SMILES	c1cc(ccc1C(=C(c2ccc(cc2)OCC[NH+](C)C)c3ccc(cc3)OP(=O)([O-])[O-])CC)C(C)C
Canonical_SMILES	CC/C(=C(c1ccc(cc1)OP(=O)(O)O)/c1ccc(cc1)OCC[NH+](C)C)/c1ccc(cc1)C(C)C
InChI	1/C29H36NO5P/c1-6-28(23-9-7-22(8-10-23)21(2)3)29(25-13-17-27(18-14-25)35-36(31,32)33)24-11-15-26(16-12-24)34-20-19-30(4)5/h7-18,21H,6,19-20H2,1-5H3,(H2,31,32,33)/p-1/fC29H35NO5P/h30H/q-1
InChI_3D	1S/C29H36NO5P/c1-6-28(23-9-7-22(8-10-23)21(2)3)29(25-13-17-27(18-14-25)35-36(31,32)33)24-11-15-26(16-12-24)34-20-19-30(4)5/h7-18,21H,6,19-20H2,1-5H3,(H2,31,32,33)/p+1/b29-28+
AuxInfo	1/1/N:21,22,23,24,25,26,7,8,1,2,3,4,5,6,9,10,11,12,27,28,29,16,15,13,14,17,18,20,19,30,31,32,33,34,35,36/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(31,32,33)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-O-OOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s3d4;s5d6;s1d2;s7d8;s9d10;s11d12;s13s14;s15w19;;;;;;s20s21;;s27;s16s22s23;s24s25s27;;;;s17s28;s18;d31s32s33s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;/rC:-.8675,.4975,0;.8675,.4975,0;.0015,-3.7475,0;-1.7335,-3.7475,0;-3.2462,-1.1275,0;-2.3787,.375,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,-4.7527,0;-1.7335,-4.7527,0;-4.1167,-.6249,0;-3.2492,.8776,0;-.866,-3.25,0;-2.3816,-.625,0;;0,2.0104,0;-.866,-5.2604,0;-4.1226,.3802,0;-.866,-1.5,0;0,-1,0;1.7321,-2,0;-1,3.0104,0;1,3.0104,0;-2.9641,-8.6264,0;-4.3301,-8.2604,0;.866,-1.5,0;-2.5981,-7.2604,0;-1.7321,-6.7604,0;0,3.0104,0;-3.4641,-7.7604,0;-7.3702,.2552,0;-7.0042,1.6212,0;-6.0042,-.1108,0;-.866,-6.2604,0;-5.6382,1.2552,0;-6.5042,.7552,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,-3.4969,0;-2.1662,-3.4969,0;-3.2454,-1.6275,0;-1.9453,.6244,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,-5.0014,0;-2.1673,-5.0014,0;-4.549,-.8762,0;-3.2477,1.3776,0;1.9821,-1.567,0;1.4821,-2.433,0;2.1651,-2.25,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1.5,3.0104,0;1,2.5104,0;-2.5311,-8.3764,0;-2.7141,-9.0594,0;-3.3971,-8.8764,0;-4.0801,-8.6934,0;-4.5801,-7.8274,0;-4.7631,-8.5104,0;1.116,-1.067,0;.616,-1.933,0;-2.3481,-7.6934,0;-2.8481,-6.8274,0;-1.4821,-7.1934,0;-1.9821,-6.3274,0;0,3.5104,0;-3.7141,-7.3274,0;
Duplicates	ChEBI31855_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31855_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31855_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31855_p7.sdf