CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31855_p0 (9842)

Formula C₂₉H₃₆NO₅P

MW 509.58

InChIKey QZUHFMXJZOUZFI-WUSLAWIHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.3

logP 6.591

PSA 89.04

MR 146.974

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.2513

PM7_Total_Energy_ev -5888.63983

PM7_Electronic_Energy_ev -54459.3312

PM7_Dipole_Debye 1.78058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 535.22

PM7_COSMO_Volue_cubic_ang 645.24

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 2.9081212160751564

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

SMILES c1cc(ccc1C(=C(c2ccc(cc2)OCCN(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)OCCN(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)/f/h31-32H

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)/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:21,22,23,24,25,26,7,8,1,2,3,4,5,6,9,10,11,12,27,28,29,16,15,13,14,17,18,20,19,30,32,33,31,34,35,36/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(31,32)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;s33;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7335,-3.7475,0;.0015,-3.7475,0;-3.2462,-1.1275,0;-2.3787,.375,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,-4.7527,0;.0015,-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;-3.4641,-8.7604,0;-4.3301,-7.2604,0;.866,-1.5,0;-2.5981,-7.2604,0;-1.732,-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;-2.1662,-3.4969,0;.4341,-3.4969,0;-3.2454,-1.6275,0;-1.9453,.6244,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1673,-5.0014,0;.4352,-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;-2.9641,-8.7604,0;-3.9641,-8.7604,0;-3.4641,-9.2604,0;-4.0801,-6.8274,0;-4.5801,-7.6934,0;-4.7631,-7.0104,0;1.116,-1.067,0;.616,-1.933,0;-2.8481,-6.8274,0;-2.3481,-7.6934,0;-1.482,-7.1934,0;-1.982,-6.3274,0;0,3.5104,0;-7.5042,1.6212,0;-6.2542,-.5438,0;

Duplicates ChEBI31855_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31855_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31855_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31855_p0.sdf

Formula	C₂₉H₃₆NO₅P
MW	509.58
InChIKey	QZUHFMXJZOUZFI-WUSLAWIHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.3
logP	6.591
PSA	89.04
MR	146.974
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.2513
PM7_Total_Energy_ev	-5888.63983
PM7_Electronic_Energy_ev	-54459.3312
PM7_Dipole_Debye	1.78058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	535.22
PM7_COSMO_Volue_cubic_ang	645.24
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	2.9081212160751564
OPENEYE_Name	[4-[(~{E})-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-isopropylphenyl)but-1-enyl]phenyl] dihydrogen phosphate
SMILES	c1cc(ccc1C(=C(c2ccc(cc2)OCCN(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)OCCN(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)/f/h31-32H
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)/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:21,22,23,24,25,26,7,8,1,2,3,4,5,6,9,10,11,12,27,28,29,16,15,13,14,17,18,20,19,30,32,33,31,34,35,36/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(31,32)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;s33;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7335,-3.7475,0;.0015,-3.7475,0;-3.2462,-1.1275,0;-2.3787,.375,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,-4.7527,0;.0015,-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;-3.4641,-8.7604,0;-4.3301,-7.2604,0;.866,-1.5,0;-2.5981,-7.2604,0;-1.732,-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;-2.1662,-3.4969,0;.4341,-3.4969,0;-3.2454,-1.6275,0;-1.9453,.6244,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1673,-5.0014,0;.4352,-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;-2.9641,-8.7604,0;-3.9641,-8.7604,0;-3.4641,-9.2604,0;-4.0801,-6.8274,0;-4.5801,-7.6934,0;-4.7631,-7.0104,0;1.116,-1.067,0;.616,-1.933,0;-2.8481,-6.8274,0;-2.3481,-7.6934,0;-1.482,-7.1934,0;-1.982,-6.3274,0;0,3.5104,0;-7.5042,1.6212,0;-6.2542,-.5438,0;
Duplicates	ChEBI31855_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31855_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31855_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31855_p0.sdf