CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29676_s0 (8771)

Formula C₁₅H₁₂N₂O₃

MW 268.27

InChIKey OWDPOEGUZYTAJW-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 2.5345

PSA 83.31

MR 74.9381

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.92475

PM7_Total_Energy_ev -3261.53076

PM7_Electronic_Energy_ev -21663.34109

PM7_Dipole_Debye 3.19336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.075

PM7_LUMO_Energy_ev -2.228

PM7_COSMO_Area_square_ang 277.08

PM7_COSMO_Volue_cubic_ang 303.06

PM7_Electron_Affinity_ev 2.228

PM7_Ionization_Energy_ev 9.075

PM7_Energy_Gap_ev 6.847

PM7_Global_Hardness_ev 3.4235

PM7_Global_Softness_ev 0.2920987293705272

PM7_Chemical_Potential_ev -5.6515

PM7_Electronigativity_ev 5.6515

PM7_Back_Donation_Energy_ev -0.855875

PM7_Electrophilicity_ev 4.664736709507814

OPENEYE_Name 6-[(1~{S})-1-hydroxyethyl]phenazine-1-carboxylic acid

SMILES c1cc(c2c(c1)nc3c(cccc3n2)C(C)O)C(=O)O

Canonical_SMILES C[C@@H](c1cccc2c1nc1cccc(c1n2)C(=O)O)O

InChI 1/C15H12N2O3/c1-8(18)9-4-2-6-11-13(9)16-12-7-3-5-10(15(19)20)14(12)17-11/h2-8,18H,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C15H12N2O3/c1-8(18)9-4-2-6-11-13(9)16-12-7-3-5-10(15(19)20)14(12)17-11/h2-8,18H,1H3,(H,19,20)/t8-/m0/s1

AuxInfo 1/1/N:14,2,1,4,3,6,5,15,8,7,10,9,12,11,13,17,16,20,18,19/E:(19,20)/F:14,2,1,4,3,6,5,15,8,7,10,9,12,11,13,17,16,20,19,18/rA:32cCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;d5;s6;d7s9;s8s10;s7;;s8s14;d10s11;s9d12;d13;s13;s15;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s19;s20;/rC:0,1.0056,0;5.2158,.0003,0;;5.2154,1.0084,0;.8679,1.5134,0;4.3422,-.5013,0;.8679,-.4978,0;4.3415,1.5149,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;.8676,-1.4978,0;3.3385,3.2632,0;4.3385,3.2649,0;2.6038,-.4989,0;2.6012,1.5123,0;.0014,-1.9975,0;1.7334,-1.9981,0;4.3367,4.2649,0;-.4337,1.2543,0;5.6486,-.2501,0;-.4327,-.2506,0;5.6486,1.2581,0;.8679,2.0134,0;4.3417,-1.0013,0;3.3376,3.7632,0;3.3393,2.7632,0;2.8385,3.2623,0;4.8385,3.2658,0;1.7333,-2.4981,0;4.7693,4.5156,0;

Duplicates ChEBI29676_s0;ChEBI182621

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29676_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29676_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29676_s0.sdf

Formula	C₁₅H₁₂N₂O₃
MW	268.27
InChIKey	OWDPOEGUZYTAJW-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	2.5345
PSA	83.31
MR	74.9381
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.92475
PM7_Total_Energy_ev	-3261.53076
PM7_Electronic_Energy_ev	-21663.34109
PM7_Dipole_Debye	3.19336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.075
PM7_LUMO_Energy_ev	-2.228
PM7_COSMO_Area_square_ang	277.08
PM7_COSMO_Volue_cubic_ang	303.06
PM7_Electron_Affinity_ev	2.228
PM7_Ionization_Energy_ev	9.075
PM7_Energy_Gap_ev	6.847
PM7_Global_Hardness_ev	3.4235
PM7_Global_Softness_ev	0.2920987293705272
PM7_Chemical_Potential_ev	-5.6515
PM7_Electronigativity_ev	5.6515
PM7_Back_Donation_Energy_ev	-0.855875
PM7_Electrophilicity_ev	4.664736709507814
OPENEYE_Name	6-[(1~{S})-1-hydroxyethyl]phenazine-1-carboxylic acid
SMILES	c1cc(c2c(c1)nc3c(cccc3n2)C(C)O)C(=O)O
Canonical_SMILES	C[C@@H](c1cccc2c1nc1cccc(c1n2)C(=O)O)O
InChI	1/C15H12N2O3/c1-8(18)9-4-2-6-11-13(9)16-12-7-3-5-10(15(19)20)14(12)17-11/h2-8,18H,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C15H12N2O3/c1-8(18)9-4-2-6-11-13(9)16-12-7-3-5-10(15(19)20)14(12)17-11/h2-8,18H,1H3,(H,19,20)/t8-/m0/s1
AuxInfo	1/1/N:14,2,1,4,3,6,5,15,8,7,10,9,12,11,13,17,16,20,18,19/E:(19,20)/F:14,2,1,4,3,6,5,15,8,7,10,9,12,11,13,17,16,20,19,18/rA:32cCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;d5;s6;d7s9;s8s10;s7;;s8s14;d10s11;s9d12;d13;s13;s15;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s19;s20;/rC:0,1.0056,0;5.2158,.0003,0;;5.2154,1.0084,0;.8679,1.5134,0;4.3422,-.5013,0;.8679,-.4978,0;4.3415,1.5149,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;.8676,-1.4978,0;3.3385,3.2632,0;4.3385,3.2649,0;2.6038,-.4989,0;2.6012,1.5123,0;.0014,-1.9975,0;1.7334,-1.9981,0;4.3367,4.2649,0;-.4337,1.2543,0;5.6486,-.2501,0;-.4327,-.2506,0;5.6486,1.2581,0;.8679,2.0134,0;4.3417,-1.0013,0;3.3376,3.7632,0;3.3393,2.7632,0;2.8385,3.2623,0;4.8385,3.2658,0;1.7333,-2.4981,0;4.7693,4.5156,0;
Duplicates	ChEBI29676_s0;ChEBI182621
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29676_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29676_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29676_s0.sdf