CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189189 (103440)

Formula C₁₆H₁₂N₂O₆

MW 328.28

InChIKey PVALJFNMUZXLJQ-ONDATJABNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.2

logP 1.5147

PSA 129.73

MR 84.3008

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.28461

PM7_Total_Energy_ev -4270.13179

PM7_Electronic_Energy_ev -29497.49643

PM7_Dipole_Debye 2.22424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.272

PM7_LUMO_Energy_ev -2.151

PM7_COSMO_Area_square_ang 319.77

PM7_COSMO_Volue_cubic_ang 349.23

PM7_Electron_Affinity_ev 2.151

PM7_Ionization_Energy_ev 9.272

PM7_Energy_Gap_ev 7.121

PM7_Global_Hardness_ev 3.5605

PM7_Global_Softness_ev 0.2808594298553574

PM7_Chemical_Potential_ev -5.7115

PM7_Electronigativity_ev 5.7115

PM7_Back_Donation_Energy_ev -0.890125

PM7_Electrophilicity_ev 4.580990345457098

OPENEYE_Name 2-acetamido-8-(hydroxymethyl)-3-oxo-phenoxazine-1-carboxylic acid

SMILES c1cc2c(cc1CO)nc-3c(c(c(=O)cc3o2)NC(=O)C)C(=O)O

Canonical_SMILES OCc1ccc2c(c1)nc1c(o2)cc(=O)c(c1C(=O)O)NC(=O)C

InChI 1/C16H12N2O6/c1-7(20)17-14-10(21)5-12-15(13(14)16(22)23)18-9-4-8(6-19)2-3-11(9)24-12/h2-5,19H,6H2,1H3,(H,17,20)(H,22,23)/f/h17,22H

InChI_3D 1S/C16H12N2O6/c1-7(20)17-14-10(21)5-12-15(13(14)16(22)23)18-9-4-8(6-19)2-3-11(9)24-12/h2-5,19H,6H2,1H3,(H,17,20)(H,22,23)

AuxInfo 1/1/N:15,1,2,3,7,16,14,4,5,12,6,10,8,9,11,13,18,17,24,21,19,20,23,22/E:(22,23)/F:15,1,2,3,7,16,14,4,5,12,6,10,8,9,11,13,18,17,24,21,19,23,20,22/rA:36nCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;d8;d7;s8s10;s7s9;s8;;s14;s4;s5d11;s9s14;d12;d13;d14;s6s10;s13;s16;s1;s2;s3;s7;s15;s15;s15;s16;s16;s18;s23;s24;/rC:0,-1.0057,0;.8679,-1.5033,0;.8679,.5079,0;;1.7358,0,0;1.7371,-1.0057,0;4.3422,-1.5068,0;4.3415,.5094,0;5.2154,.0028,0;3.4738,-1.0059,0;3.4735,.0022,0;5.2158,-1.0053,0;4.3398,1.5094,0;6.9475,.0016,0;7.8138,.501,0;-.8675,.4975,0;2.6012,.5067,0;6.0818,.5022,0;6.0813,-1.5062,0;5.2049,2.0109,0;6.9468,-.9984,0;2.6038,-1.5046,0;3.4729,2.0079,0;-1.735,.9949,0;-.4326,-1.2564,0;.8677,-2.0033,0;.8679,1.0079,0;4.3417,-2.0068,0;8.0635,.0678,0;7.5641,.9342,0;8.247,.7507,0;-1.1162,.0637,0;-.6188,.9312,0;6.0821,1.0022,0;3.472,2.5079,0;-2.1673,.7436,0;

Duplicates ChEBI189189

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189189.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189189.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189189.sdf

Formula	C₁₆H₁₂N₂O₆
MW	328.28
InChIKey	PVALJFNMUZXLJQ-ONDATJABNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.2
logP	1.5147
PSA	129.73
MR	84.3008
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.28461
PM7_Total_Energy_ev	-4270.13179
PM7_Electronic_Energy_ev	-29497.49643
PM7_Dipole_Debye	2.22424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.272
PM7_LUMO_Energy_ev	-2.151
PM7_COSMO_Area_square_ang	319.77
PM7_COSMO_Volue_cubic_ang	349.23
PM7_Electron_Affinity_ev	2.151
PM7_Ionization_Energy_ev	9.272
PM7_Energy_Gap_ev	7.121
PM7_Global_Hardness_ev	3.5605
PM7_Global_Softness_ev	0.2808594298553574
PM7_Chemical_Potential_ev	-5.7115
PM7_Electronigativity_ev	5.7115
PM7_Back_Donation_Energy_ev	-0.890125
PM7_Electrophilicity_ev	4.580990345457098
OPENEYE_Name	2-acetamido-8-(hydroxymethyl)-3-oxo-phenoxazine-1-carboxylic acid
SMILES	c1cc2c(cc1CO)nc-3c(c(c(=O)cc3o2)NC(=O)C)C(=O)O
Canonical_SMILES	OCc1ccc2c(c1)nc1c(o2)cc(=O)c(c1C(=O)O)NC(=O)C
InChI	1/C16H12N2O6/c1-7(20)17-14-10(21)5-12-15(13(14)16(22)23)18-9-4-8(6-19)2-3-11(9)24-12/h2-5,19H,6H2,1H3,(H,17,20)(H,22,23)/f/h17,22H
InChI_3D	1S/C16H12N2O6/c1-7(20)17-14-10(21)5-12-15(13(14)16(22)23)18-9-4-8(6-19)2-3-11(9)24-12/h2-5,19H,6H2,1H3,(H,17,20)(H,22,23)
AuxInfo	1/1/N:15,1,2,3,7,16,14,4,5,12,6,10,8,9,11,13,18,17,24,21,19,20,23,22/E:(22,23)/F:15,1,2,3,7,16,14,4,5,12,6,10,8,9,11,13,18,17,24,21,19,23,20,22/rA:36nCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;d8;d7;s8s10;s7s9;s8;;s14;s4;s5d11;s9s14;d12;d13;d14;s6s10;s13;s16;s1;s2;s3;s7;s15;s15;s15;s16;s16;s18;s23;s24;/rC:0,-1.0057,0;.8679,-1.5033,0;.8679,.5079,0;;1.7358,0,0;1.7371,-1.0057,0;4.3422,-1.5068,0;4.3415,.5094,0;5.2154,.0028,0;3.4738,-1.0059,0;3.4735,.0022,0;5.2158,-1.0053,0;4.3398,1.5094,0;6.9475,.0016,0;7.8138,.501,0;-.8675,.4975,0;2.6012,.5067,0;6.0818,.5022,0;6.0813,-1.5062,0;5.2049,2.0109,0;6.9468,-.9984,0;2.6038,-1.5046,0;3.4729,2.0079,0;-1.735,.9949,0;-.4326,-1.2564,0;.8677,-2.0033,0;.8679,1.0079,0;4.3417,-2.0068,0;8.0635,.0678,0;7.5641,.9342,0;8.247,.7507,0;-1.1162,.0637,0;-.6188,.9312,0;6.0821,1.0022,0;3.472,2.5079,0;-2.1673,.7436,0;
Duplicates	ChEBI189189
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189189.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189189.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189189.sdf