CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3716 (1466)

Formula C₁₂H₁₀N₂O₅

MW 262.22

InChIKey VDUWPHTZYNWKRN-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.69

logP 0.8433

PSA 90.65

MR 65.0943

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.28103

PM7_Total_Energy_ev -3455.57355

PM7_Electronic_Energy_ev -21573.19941

PM7_Dipole_Debye 9.58509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.999

PM7_LUMO_Energy_ev -1.367

PM7_COSMO_Area_square_ang 256.04

PM7_COSMO_Volue_cubic_ang 275.47

PM7_Electron_Affinity_ev 1.367

PM7_Ionization_Energy_ev 8.999

PM7_Energy_Gap_ev 7.632

PM7_Global_Hardness_ev 3.816

PM7_Global_Softness_ev 0.2620545073375262

PM7_Chemical_Potential_ev -5.183

PM7_Electronigativity_ev 5.183

PM7_Back_Donation_Energy_ev -0.954

PM7_Electrophilicity_ev 3.5198491876310274

OPENEYE_Name 1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid

SMILES c1c2c(cc3c1OCO3)n(nc(c2=O)C(=O)O)CC

Canonical_SMILES CCn1nc(C(=O)O)c(=O)c2c1cc1OCOc1c2

InChI 1/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)

AuxInfo 1/1/N:11,12,1,2,10,3,4,5,6,8,7,9,13,14,15,16,19,17,18/E:(16,17)/F:11,12,1,2,10,3,4,5,6,8,7,9,13,14,15,19,16,17,18/rA:29nCCCCCCCCCCCCNNOOOOOHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s7;s8;;;s11;d8;s4s12s13;d7;d9;s5s10;s6s10;s9;s1;s2;s10;s10;s11;s11;s11;s12;s12;s19;/rC:2.6012,.5067,0;2.6037,-1.5046,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;3.4722,-1.0081,0;.8679,.5078,0;;-.8675,.4975,0;5.0234,-.5047,0;.8673,-3.5035,0;.8676,-2.5035,0;0,-1.0057,0;.8679,-1.5035,0;.8679,1.5078,0;-.8704,1.4975,0;4.4313,.3108,0;4.4307,-1.3199,0;-1.732,-.005,0;2.6005,1.0067,0;2.6029,-2.0046,0;5.3951,-.1703,0;5.3949,-.8394,0;1.3673,-3.5037,0;.3673,-3.5033,0;.8671,-4.0035,0;.3676,-2.5033,0;1.3676,-2.5037,0;-2.1658,.2437,0;

Duplicates ChEBI3716

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3716.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3716.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3716.sdf

Formula	C₁₂H₁₀N₂O₅
MW	262.22
InChIKey	VDUWPHTZYNWKRN-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.69
logP	0.8433
PSA	90.65
MR	65.0943
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.28103
PM7_Total_Energy_ev	-3455.57355
PM7_Electronic_Energy_ev	-21573.19941
PM7_Dipole_Debye	9.58509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.999
PM7_LUMO_Energy_ev	-1.367
PM7_COSMO_Area_square_ang	256.04
PM7_COSMO_Volue_cubic_ang	275.47
PM7_Electron_Affinity_ev	1.367
PM7_Ionization_Energy_ev	8.999
PM7_Energy_Gap_ev	7.632
PM7_Global_Hardness_ev	3.816
PM7_Global_Softness_ev	0.2620545073375262
PM7_Chemical_Potential_ev	-5.183
PM7_Electronigativity_ev	5.183
PM7_Back_Donation_Energy_ev	-0.954
PM7_Electrophilicity_ev	3.5198491876310274
OPENEYE_Name	1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid
SMILES	c1c2c(cc3c1OCO3)n(nc(c2=O)C(=O)O)CC
Canonical_SMILES	CCn1nc(C(=O)O)c(=O)c2c1cc1OCOc1c2
InChI	1/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)
AuxInfo	1/1/N:11,12,1,2,10,3,4,5,6,8,7,9,13,14,15,16,19,17,18/E:(16,17)/F:11,12,1,2,10,3,4,5,6,8,7,9,13,14,15,19,16,17,18/rA:29nCCCCCCCCCCCCNNOOOOOHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s7;s8;;;s11;d8;s4s12s13;d7;d9;s5s10;s6s10;s9;s1;s2;s10;s10;s11;s11;s11;s12;s12;s19;/rC:2.6012,.5067,0;2.6037,-1.5046,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;3.4722,-1.0081,0;.8679,.5078,0;;-.8675,.4975,0;5.0234,-.5047,0;.8673,-3.5035,0;.8676,-2.5035,0;0,-1.0057,0;.8679,-1.5035,0;.8679,1.5078,0;-.8704,1.4975,0;4.4313,.3108,0;4.4307,-1.3199,0;-1.732,-.005,0;2.6005,1.0067,0;2.6029,-2.0046,0;5.3951,-.1703,0;5.3949,-.8394,0;1.3673,-3.5037,0;.3673,-3.5033,0;.8671,-4.0035,0;.3676,-2.5033,0;1.3676,-2.5037,0;-2.1658,.2437,0;
Duplicates	ChEBI3716
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3716.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3716.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3716.sdf