CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182500 (97584)

Formula C₉H₈N₂O₂

MW 176.17

InChIKey XIVRMAVPWKOXMR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 1.5279

PSA 68.88

MR 47.9899

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.27333

PM7_Total_Energy_ev -2175.25445

PM7_Electronic_Energy_ev -11254.07353

PM7_Dipole_Debye 5.36621

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -0.521

PM7_COSMO_Area_square_ang 201.78

PM7_COSMO_Volue_cubic_ang 201.78

PM7_Electron_Affinity_ev 0.521

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 8.208

PM7_Global_Hardness_ev 4.104

PM7_Global_Softness_ev 0.24366471734892786

PM7_Chemical_Potential_ev -4.625

PM7_Electronigativity_ev 4.625

PM7_Back_Donation_Energy_ev -1.026

PM7_Electrophilicity_ev 2.6060702972709553

OPENEYE_Name 3-hydroxy-5-(1~{H}-pyrrol-2-yl)-1~{H}-pyrrole-2-carbaldehyde

SMILES c1cc([nH]c1)c2cc(c([nH]2)C=O)O

Canonical_SMILES O=Cc1[nH]c(cc1O)c1ccc[nH]1

InChI 1/C9H8N2O2/c12-5-8-9(13)4-7(11-8)6-2-1-3-10-6/h1-5,10-11,13H

InChI_3D 1S/C9H8N2O2/c12-5-8-9(13)4-7(11-8)6-2-1-3-10-6/h1-5,10-11,13H

AuxInfo 1/0/N:1,2,4,3,9,6,7,8,5,10,11,12,13/rA:21nCCCCCCCCCNNOOHHHHHHHH/rB:s1;;d1;s3;d2;d3s6;d5;s8;s4s6;s7s8;d9;s5;s1;s2;s3;s4;s9;s10;s11;s13;/rC:;1.0015,0,0;3.0711,.6682,0;-.3065,.9518,0;3.8824,1.2554,0;1.3133,.9518,0;2.2648,1.2595,0;3.577,2.2092,0;4.1673,3.0163,0;.5008,1.5426,0;2.5724,2.2114,0;5.1615,2.9086,0;4.8326,.9435,0;-.2944,-.4041,0;1.2949,-.4049,0;3.0696,.1682,0;-.7821,1.1061,0;3.9654,3.4737,0;.5,2.0426,0;2.2786,2.616,0;5.2051,1.2769,0;

Duplicates ChEBI182500

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182500.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182500.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182500.sdf

Formula	C₉H₈N₂O₂
MW	176.17
InChIKey	XIVRMAVPWKOXMR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	1.5279
PSA	68.88
MR	47.9899
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.27333
PM7_Total_Energy_ev	-2175.25445
PM7_Electronic_Energy_ev	-11254.07353
PM7_Dipole_Debye	5.36621
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-0.521
PM7_COSMO_Area_square_ang	201.78
PM7_COSMO_Volue_cubic_ang	201.78
PM7_Electron_Affinity_ev	0.521
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	8.208
PM7_Global_Hardness_ev	4.104
PM7_Global_Softness_ev	0.24366471734892786
PM7_Chemical_Potential_ev	-4.625
PM7_Electronigativity_ev	4.625
PM7_Back_Donation_Energy_ev	-1.026
PM7_Electrophilicity_ev	2.6060702972709553
OPENEYE_Name	3-hydroxy-5-(1~{H}-pyrrol-2-yl)-1~{H}-pyrrole-2-carbaldehyde
SMILES	c1cc([nH]c1)c2cc(c([nH]2)C=O)O
Canonical_SMILES	O=Cc1[nH]c(cc1O)c1ccc[nH]1
InChI	1/C9H8N2O2/c12-5-8-9(13)4-7(11-8)6-2-1-3-10-6/h1-5,10-11,13H
InChI_3D	1S/C9H8N2O2/c12-5-8-9(13)4-7(11-8)6-2-1-3-10-6/h1-5,10-11,13H
AuxInfo	1/0/N:1,2,4,3,9,6,7,8,5,10,11,12,13/rA:21nCCCCCCCCCNNOOHHHHHHHH/rB:s1;;d1;s3;d2;d3s6;d5;s8;s4s6;s7s8;d9;s5;s1;s2;s3;s4;s9;s10;s11;s13;/rC:;1.0015,0,0;3.0711,.6682,0;-.3065,.9518,0;3.8824,1.2554,0;1.3133,.9518,0;2.2648,1.2595,0;3.577,2.2092,0;4.1673,3.0163,0;.5008,1.5426,0;2.5724,2.2114,0;5.1615,2.9086,0;4.8326,.9435,0;-.2944,-.4041,0;1.2949,-.4049,0;3.0696,.1682,0;-.7821,1.1061,0;3.9654,3.4737,0;.5,2.0426,0;2.2786,2.616,0;5.2051,1.2769,0;
Duplicates	ChEBI182500
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182500.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182500.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182500.sdf