CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3038 (985)

Formula C₇H₇O₅P

MW 202.1

InChIKey SYLLWWIXOMLOPY-XMBMESGPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 0.9361

PSA 93.64

MR 43.9016

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.59432

PM7_Total_Energy_ev -2609.60421

PM7_Electronic_Energy_ev -12266.20381

PM7_Dipole_Debye 3.06671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.178

PM7_LUMO_Energy_ev -0.89

PM7_COSMO_Area_square_ang 204.57

PM7_COSMO_Volue_cubic_ang 205.16

PM7_Electron_Affinity_ev 0.89

PM7_Ionization_Energy_ev 10.178

PM7_Energy_Gap_ev 9.288

PM7_Global_Hardness_ev 4.644

PM7_Global_Softness_ev 0.2153316106804479

PM7_Chemical_Potential_ev -5.534

PM7_Electronigativity_ev 5.534

PM7_Back_Donation_Energy_ev -1.161

PM7_Electrophilicity_ev 3.2972820844099915

OPENEYE_Name phosphono benzoate

SMILES c1ccc(cc1)C(=O)OP(=O)(O)O

Canonical_SMILES O=C(c1ccccc1)OP(=O)(O)O

InChI 1/C7H7O5P/c8-7(12-13(9,10)11)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)/f/h9-10H

InChI_3D 1S/C7H7O5P/c8-7(12-13(9,10)11)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(2,3)(4,5)(9,10,11)/F:1,2,3,4,5,6,7,8,10,11,9,12,13/E:(2,3)(4,5)(9,10)/rA:20nCCCCCCCOOOOOPHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;;;s7;d9s10s11s12;s1;s2;s3;s4;s5;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;.866,3.5104,0;-.866,5.5104,0;.134,4.5104,0;-1.866,4.5104,0;-.866,3.5104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.384,4.9434,0;-2.116,4.0774,0;

Duplicates ChEBI3038

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3038.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3038.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3038.sdf

Formula	C₇H₇O₅P
MW	202.1
InChIKey	SYLLWWIXOMLOPY-XMBMESGPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	0.9361
PSA	93.64
MR	43.9016
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.59432
PM7_Total_Energy_ev	-2609.60421
PM7_Electronic_Energy_ev	-12266.20381
PM7_Dipole_Debye	3.06671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.178
PM7_LUMO_Energy_ev	-0.89
PM7_COSMO_Area_square_ang	204.57
PM7_COSMO_Volue_cubic_ang	205.16
PM7_Electron_Affinity_ev	0.89
PM7_Ionization_Energy_ev	10.178
PM7_Energy_Gap_ev	9.288
PM7_Global_Hardness_ev	4.644
PM7_Global_Softness_ev	0.2153316106804479
PM7_Chemical_Potential_ev	-5.534
PM7_Electronigativity_ev	5.534
PM7_Back_Donation_Energy_ev	-1.161
PM7_Electrophilicity_ev	3.2972820844099915
OPENEYE_Name	phosphono benzoate
SMILES	c1ccc(cc1)C(=O)OP(=O)(O)O
Canonical_SMILES	O=C(c1ccccc1)OP(=O)(O)O
InChI	1/C7H7O5P/c8-7(12-13(9,10)11)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)/f/h9-10H
InChI_3D	1S/C7H7O5P/c8-7(12-13(9,10)11)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(2,3)(4,5)(9,10,11)/F:1,2,3,4,5,6,7,8,10,11,9,12,13/E:(2,3)(4,5)(9,10)/rA:20nCCCCCCCOOOOOPHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;;;s7;d9s10s11s12;s1;s2;s3;s4;s5;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;.866,3.5104,0;-.866,5.5104,0;.134,4.5104,0;-1.866,4.5104,0;-.866,3.5104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.384,4.9434,0;-2.116,4.0774,0;
Duplicates	ChEBI3038
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3038.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3038.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3038.sdf