CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182706 (97707)

Formula C₁₅H₁₀N₂O₄

MW 282.26

InChIKey YPYRMWFNCMDUIB-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP 2.2678

PSA 89.38

MR 75.2828

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.42748

PM7_Total_Energy_ev -3529.40302

PM7_Electronic_Energy_ev -23170.3933

PM7_Dipole_Debye 2.77327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.383

PM7_LUMO_Energy_ev -2.435

PM7_COSMO_Area_square_ang 283.98

PM7_COSMO_Volue_cubic_ang 307.34

PM7_Electron_Affinity_ev 2.435

PM7_Ionization_Energy_ev 9.383

PM7_Energy_Gap_ev 6.948

PM7_Global_Hardness_ev 3.474

PM7_Global_Softness_ev 0.28785261945883706

PM7_Chemical_Potential_ev -5.909

PM7_Electronigativity_ev 5.909

PM7_Back_Donation_Energy_ev -0.8685

PM7_Electrophilicity_ev 5.025371473805412

OPENEYE_Name 6-methoxycarbonylphenazine-1-carboxylic acid

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

Canonical_SMILES COC(=O)c1cccc2c1nc1cccc(c1n2)C(=O)O

InChI 1/C15H10N2O4/c1-21-15(20)9-5-3-7-11-13(9)17-10-6-2-4-8(14(18)19)12(10)16-11/h2-7H,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C15H10N2O4/c1-21-15(20)9-5-3-7-11-13(9)17-10-6-2-4-8(14(18)19)12(10)16-11/h2-7H,1H3,(H,18,19)

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,17,18,20,19,21/E:(18,19)/F:15,1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,17,20,18,19,21/rA:31nCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;d5;s6;d7s9;s8s10;s7;s8;;d10s11;s9d12;d13;d14;s13;s14s15;s1;s2;s3;s4;s5;s6;s15;s15;s15;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;4.3398,2.5149,0;3.4712,4.0134,0;2.6038,-.4989,0;2.6012,1.5123,0;.0014,-1.9975,0;5.2049,3.0164,0;1.7334,-1.9981,0;3.4729,3.0134,0;-.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;3.9712,4.0143,0;2.9712,4.0125,0;3.4703,4.5134,0;1.7333,-2.4981,0;

Duplicates ChEBI182706

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182706.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182706.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182706.sdf

Formula	C₁₅H₁₀N₂O₄
MW	282.26
InChIKey	YPYRMWFNCMDUIB-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	2.2678
PSA	89.38
MR	75.2828
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.42748
PM7_Total_Energy_ev	-3529.40302
PM7_Electronic_Energy_ev	-23170.3933
PM7_Dipole_Debye	2.77327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.383
PM7_LUMO_Energy_ev	-2.435
PM7_COSMO_Area_square_ang	283.98
PM7_COSMO_Volue_cubic_ang	307.34
PM7_Electron_Affinity_ev	2.435
PM7_Ionization_Energy_ev	9.383
PM7_Energy_Gap_ev	6.948
PM7_Global_Hardness_ev	3.474
PM7_Global_Softness_ev	0.28785261945883706
PM7_Chemical_Potential_ev	-5.909
PM7_Electronigativity_ev	5.909
PM7_Back_Donation_Energy_ev	-0.8685
PM7_Electrophilicity_ev	5.025371473805412
OPENEYE_Name	6-methoxycarbonylphenazine-1-carboxylic acid
SMILES	c1cc(c2c(c1)nc3c(cccc3n2)C(=O)OC)C(=O)O
Canonical_SMILES	COC(=O)c1cccc2c1nc1cccc(c1n2)C(=O)O
InChI	1/C15H10N2O4/c1-21-15(20)9-5-3-7-11-13(9)17-10-6-2-4-8(14(18)19)12(10)16-11/h2-7H,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C15H10N2O4/c1-21-15(20)9-5-3-7-11-13(9)17-10-6-2-4-8(14(18)19)12(10)16-11/h2-7H,1H3,(H,18,19)
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,17,18,20,19,21/E:(18,19)/F:15,1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,17,20,18,19,21/rA:31nCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;d5;s6;d7s9;s8s10;s7;s8;;d10s11;s9d12;d13;d14;s13;s14s15;s1;s2;s3;s4;s5;s6;s15;s15;s15;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;4.3398,2.5149,0;3.4712,4.0134,0;2.6038,-.4989,0;2.6012,1.5123,0;.0014,-1.9975,0;5.2049,3.0164,0;1.7334,-1.9981,0;3.4729,3.0134,0;-.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;3.9712,4.0143,0;2.9712,4.0125,0;3.4703,4.5134,0;1.7333,-2.4981,0;
Duplicates	ChEBI182706
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182706.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182706.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182706.sdf