CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35033 (11437)

Formula C₁₈H₁₅O₄P

MW 326.29

InChIKey XZZNDPSIHUTMOC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.23

logP 5.3315

PSA 54.57

MR 88.8165

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.07973

PM7_Total_Energy_ev -3771.30319

PM7_Electronic_Energy_ev -26279.0904

PM7_Dipole_Debye 1.08716

PM7_Point_Group C3

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev -1.594

PM7_COSMO_Area_square_ang 336.2

PM7_COSMO_Volue_cubic_ang 369.68

PM7_Electron_Affinity_ev 1.594

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 7.448

PM7_Global_Hardness_ev 3.724

PM7_Global_Softness_ev 0.26852846401718583

PM7_Chemical_Potential_ev -5.318

PM7_Electronigativity_ev 5.318

PM7_Back_Donation_Energy_ev -0.931

PM7_Electrophilicity_ev 3.797143394199785

OPENEYE_Name triphenyl phosphate

SMILES c1ccc(cc1)OP(=O)(Oc2ccccc2)Oc3ccccc3

Canonical_SMILES O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1

InChI 1/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H

InChI_3D 1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(20,21,22)/rA:38nCCCCCCCCCCCCCCCCCCOOOOPHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;s16;s17;s18;d19s20s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;-1.7321,8.5208,0;-5.1264,3.3944,0;-.8675,.4975,0;.8675,.4975,0;-.8646,8.0233,0;-2.5996,8.0233,0;-4.6289,4.2619,0;-4.6289,2.5269,0;-.8675,1.5027,0;.8675,1.5027,0;-.8646,7.0181,0;-2.5996,7.0181,0;-3.6237,4.2619,0;-3.6237,2.5269,0;0,2.0104,0;-1.7321,6.5104,0;-3.116,3.3944,0;-.366,5.1264,0;0,3.7604,0;-1.7321,4.7604,0;-1.366,3.3944,0;-.866,4.2604,0;0,-.5,0;-1.7321,9.0208,0;-5.6264,3.3944,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,8.2739,0;-3.0322,8.2739,0;-4.8796,4.6945,0;-4.8796,2.0942,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,6.7694,0;-3.0333,6.7694,0;-3.375,4.6956,0;-3.375,2.0931,0;

Duplicates ChEBI35033

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35033.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35033.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35033.sdf

Formula	C₁₈H₁₅O₄P
MW	326.29
InChIKey	XZZNDPSIHUTMOC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.23
logP	5.3315
PSA	54.57
MR	88.8165
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.07973
PM7_Total_Energy_ev	-3771.30319
PM7_Electronic_Energy_ev	-26279.0904
PM7_Dipole_Debye	1.08716
PM7_Point_Group	C3
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	-1.594
PM7_COSMO_Area_square_ang	336.2
PM7_COSMO_Volue_cubic_ang	369.68
PM7_Electron_Affinity_ev	1.594
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	7.448
PM7_Global_Hardness_ev	3.724
PM7_Global_Softness_ev	0.26852846401718583
PM7_Chemical_Potential_ev	-5.318
PM7_Electronigativity_ev	5.318
PM7_Back_Donation_Energy_ev	-0.931
PM7_Electrophilicity_ev	3.797143394199785
OPENEYE_Name	triphenyl phosphate
SMILES	c1ccc(cc1)OP(=O)(Oc2ccccc2)Oc3ccccc3
Canonical_SMILES	O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1
InChI	1/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H
InChI_3D	1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(20,21,22)/rA:38nCCCCCCCCCCCCCCCCCCOOOOPHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;s16;s17;s18;d19s20s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;-1.7321,8.5208,0;-5.1264,3.3944,0;-.8675,.4975,0;.8675,.4975,0;-.8646,8.0233,0;-2.5996,8.0233,0;-4.6289,4.2619,0;-4.6289,2.5269,0;-.8675,1.5027,0;.8675,1.5027,0;-.8646,7.0181,0;-2.5996,7.0181,0;-3.6237,4.2619,0;-3.6237,2.5269,0;0,2.0104,0;-1.7321,6.5104,0;-3.116,3.3944,0;-.366,5.1264,0;0,3.7604,0;-1.7321,4.7604,0;-1.366,3.3944,0;-.866,4.2604,0;0,-.5,0;-1.7321,9.0208,0;-5.6264,3.3944,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,8.2739,0;-3.0322,8.2739,0;-4.8796,4.6945,0;-4.8796,2.0942,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,6.7694,0;-3.0333,6.7694,0;-3.375,4.6956,0;-3.375,2.0931,0;
Duplicates	ChEBI35033
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35033.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35033.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35033.sdf