CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181942 (97280)

Formula C₁₀H₁₀N₂O₂

MW 190.2

InChIKey MQCYELLGZFKAFD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 1.8309

PSA 57.88

MR 52.4589

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.58346

PM7_Total_Energy_ev -2324.78108

PM7_Electronic_Energy_ev -12813.94086

PM7_Dipole_Debye 5.67872

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.595

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 220.97

PM7_COSMO_Volue_cubic_ang 224.04

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 8.595

PM7_Energy_Gap_ev 8.175

PM7_Global_Hardness_ev 4.0875

PM7_Global_Softness_ev 0.24464831804281345

PM7_Chemical_Potential_ev -4.5075

PM7_Electronigativity_ev 4.5075

PM7_Back_Donation_Energy_ev -1.021875

PM7_Electrophilicity_ev 2.485327981651376

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

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

Canonical_SMILES COc1cc([nH]c1C=O)c1ccc[nH]1

InChI 1/C10H10N2O2/c1-14-10-5-8(12-9(10)6-13)7-3-2-4-11-7/h2-6,11-12H,1H3

InChI_3D 1S/C10H10N2O2/c1-14-10-5-8(12-9(10)6-13)7-3-2-4-11-7/h2-6,11-12H,1H3

AuxInfo 1/0/N:10,1,2,4,3,9,6,7,8,5,11,12,13,14/rA:24nCCCCCCCCCCNNOOHHHHHHHHHH/rB:s1;;d1;s3;d2;d3s6;d5;s8;;s4s6;s7s8;d9;s5s10;s1;s2;s3;s4;s9;s10;s10;s10;s11;s12;/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;5.0375,-.0353,0;.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;4.5481,-.1378,0;5.5269,.0672,0;5.14,-.5247,0;.5,2.0426,0;2.2786,2.616,0;

Duplicates ChEBI181942

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181942.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181942.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181942.sdf

Formula	C₁₀H₁₀N₂O₂
MW	190.2
InChIKey	MQCYELLGZFKAFD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	1.8309
PSA	57.88
MR	52.4589
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.58346
PM7_Total_Energy_ev	-2324.78108
PM7_Electronic_Energy_ev	-12813.94086
PM7_Dipole_Debye	5.67872
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.595
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	220.97
PM7_COSMO_Volue_cubic_ang	224.04
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	8.595
PM7_Energy_Gap_ev	8.175
PM7_Global_Hardness_ev	4.0875
PM7_Global_Softness_ev	0.24464831804281345
PM7_Chemical_Potential_ev	-4.5075
PM7_Electronigativity_ev	4.5075
PM7_Back_Donation_Energy_ev	-1.021875
PM7_Electrophilicity_ev	2.485327981651376
OPENEYE_Name	3-methoxy-5-(1~{H}-pyrrol-2-yl)-1~{H}-pyrrole-2-carbaldehyde
SMILES	c1cc([nH]c1)c2cc(c([nH]2)C=O)OC
Canonical_SMILES	COc1cc([nH]c1C=O)c1ccc[nH]1
InChI	1/C10H10N2O2/c1-14-10-5-8(12-9(10)6-13)7-3-2-4-11-7/h2-6,11-12H,1H3
InChI_3D	1S/C10H10N2O2/c1-14-10-5-8(12-9(10)6-13)7-3-2-4-11-7/h2-6,11-12H,1H3
AuxInfo	1/0/N:10,1,2,4,3,9,6,7,8,5,11,12,13,14/rA:24nCCCCCCCCCCNNOOHHHHHHHHHH/rB:s1;;d1;s3;d2;d3s6;d5;s8;;s4s6;s7s8;d9;s5s10;s1;s2;s3;s4;s9;s10;s10;s10;s11;s12;/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;5.0375,-.0353,0;.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;4.5481,-.1378,0;5.5269,.0672,0;5.14,-.5247,0;.5,2.0426,0;2.2786,2.616,0;
Duplicates	ChEBI181942
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181942.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181942.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181942.sdf