CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187440 (2529356)

Formula C₁₀H₁₁N₂O₅P

MW 270.18

InChIKey FFBYVAOYTAGQCL-DEOJTUCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.33

logP -0.0634

PSA 133.06

MR 65.9495

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.27399

PM7_Total_Energy_ev -3404.32742

PM7_Electronic_Energy_ev -19242.11867

PM7_Dipole_Debye 4.77074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.168

PM7_LUMO_Energy_ev -1.028

PM7_COSMO_Area_square_ang 269.11

PM7_COSMO_Volue_cubic_ang 285.09

PM7_Electron_Affinity_ev 1.028

PM7_Ionization_Energy_ev 9.168

PM7_Energy_Gap_ev 8.14

PM7_Global_Hardness_ev 4.07

PM7_Global_Softness_ev 0.2457002457002457

PM7_Chemical_Potential_ev -5.098

PM7_Electronigativity_ev 5.098

PM7_Back_Donation_Energy_ev -1.0175

PM7_Electrophilicity_ev 3.1928260442260443

OPENEYE_Name 2-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)ethylphosphonic acid

SMILES c1cc2c(cc1CCP(=O)(O)O)[nH]c(=O)c(=O)[nH]2

Canonical_SMILES O=c1[nH]c2ccc(cc2[nH]c1=O)CCP(=O)(O)O

InChI 1/C10H11N2O5P/c13-9-10(14)12-8-5-6(1-2-7(8)11-9)3-4-18(15,16)17/h1-2,5H,3-4H2,(H,11,13)(H,12,14)(H2,15,16,17)/f/h11-12,15-16H

InChI_3D 1S/C10H11N2O5P/c13-9-10(14)12-8-5-6(1-2-7(8)11-9)3-4-18(15,16)17/h1-2,5H,3-4H2,(H,11,13)(H,12,14)(H2,15,16,17)

AuxInfo 1/1/N:1,2,9,10,3,4,5,6,7,8,11,12,13,14,15,16,17,18/E:(15,16,17)/F:1,2,9,10,3,4,5,6,7,8,11,12,13,14,16,17,15,18/E:(15,16)/rA:29nCCCCCCCCCCNNOOOOOPHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s4;s9;s5s7;s6s8;d7;d8;;;;s10d15s16s17;s1;s2;s3;s9;s9;s10;s10;s11;s12;s16;s17;/rC:;.8679,.5078,0;.8679,-1.5035,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;-.8653,-1.5069,0;-1.7306,-2.0082,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;-2.0947,-3.3747,0;-3.0972,-1.6441,0;-3.4613,-3.0106,0;-2.5959,-2.5094,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;-.6147,-1.9396,0;-1.1159,-1.0743,0;-1.48,-2.4408,0;-1.9812,-1.5755,0;2.5999,1.0067,0;2.6037,-2.0046,0;-3.5972,-1.6448,0;-3.4605,-3.5106,0;

Duplicates CHEMBL5187440

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187440.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187440.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187440.sdf

Formula	C₁₀H₁₁N₂O₅P
MW	270.18
InChIKey	FFBYVAOYTAGQCL-DEOJTUCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.33
logP	-0.0634
PSA	133.06
MR	65.9495
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.27399
PM7_Total_Energy_ev	-3404.32742
PM7_Electronic_Energy_ev	-19242.11867
PM7_Dipole_Debye	4.77074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.168
PM7_LUMO_Energy_ev	-1.028
PM7_COSMO_Area_square_ang	269.11
PM7_COSMO_Volue_cubic_ang	285.09
PM7_Electron_Affinity_ev	1.028
PM7_Ionization_Energy_ev	9.168
PM7_Energy_Gap_ev	8.14
PM7_Global_Hardness_ev	4.07
PM7_Global_Softness_ev	0.2457002457002457
PM7_Chemical_Potential_ev	-5.098
PM7_Electronigativity_ev	5.098
PM7_Back_Donation_Energy_ev	-1.0175
PM7_Electrophilicity_ev	3.1928260442260443
OPENEYE_Name	2-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)ethylphosphonic acid
SMILES	c1cc2c(cc1CCP(=O)(O)O)[nH]c(=O)c(=O)[nH]2
Canonical_SMILES	O=c1[nH]c2ccc(cc2[nH]c1=O)CCP(=O)(O)O
InChI	1/C10H11N2O5P/c13-9-10(14)12-8-5-6(1-2-7(8)11-9)3-4-18(15,16)17/h1-2,5H,3-4H2,(H,11,13)(H,12,14)(H2,15,16,17)/f/h11-12,15-16H
InChI_3D	1S/C10H11N2O5P/c13-9-10(14)12-8-5-6(1-2-7(8)11-9)3-4-18(15,16)17/h1-2,5H,3-4H2,(H,11,13)(H,12,14)(H2,15,16,17)
AuxInfo	1/1/N:1,2,9,10,3,4,5,6,7,8,11,12,13,14,15,16,17,18/E:(15,16,17)/F:1,2,9,10,3,4,5,6,7,8,11,12,13,14,16,17,15,18/E:(15,16)/rA:29nCCCCCCCCCCNNOOOOOPHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s4;s9;s5s7;s6s8;d7;d8;;;;s10d15s16s17;s1;s2;s3;s9;s9;s10;s10;s11;s12;s16;s17;/rC:;.8679,.5078,0;.8679,-1.5035,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;-.8653,-1.5069,0;-1.7306,-2.0082,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;-2.0947,-3.3747,0;-3.0972,-1.6441,0;-3.4613,-3.0106,0;-2.5959,-2.5094,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;-.6147,-1.9396,0;-1.1159,-1.0743,0;-1.48,-2.4408,0;-1.9812,-1.5755,0;2.5999,1.0067,0;2.6037,-2.0046,0;-3.5972,-1.6448,0;-3.4605,-3.5106,0;
Duplicates	CHEMBL5187440
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187440.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187440.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187440.sdf