CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193607 (106921)

Formula C₆H₇NO

MW 109.13

InChIKey OUKQTRFCDKSEPL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 0.8376

PSA 22

MR 31.0815

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.12076

PM7_Total_Energy_ev -1311.94269

PM7_Electronic_Energy_ev -5640.22788

PM7_Dipole_Debye 5.21586

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.443

PM7_LUMO_Energy_ev -0.203

PM7_COSMO_Area_square_ang 146.24

PM7_COSMO_Volue_cubic_ang 138.43

PM7_Electron_Affinity_ev 0.203

PM7_Ionization_Energy_ev 9.443

PM7_Energy_Gap_ev 9.24

PM7_Global_Hardness_ev 4.62

PM7_Global_Softness_ev 0.21645021645021645

PM7_Chemical_Potential_ev -4.823

PM7_Electronigativity_ev 4.823

PM7_Back_Donation_Energy_ev -1.155

PM7_Electrophilicity_ev 2.5174598484848483

OPENEYE_Name 1-methylpyrrole-2-carbaldehyde

SMILES c1cc(n(c1)C)C=O

Canonical_SMILES O=Cc1cccn1C

InChI 1/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3

InChI_3D 1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3

AuxInfo 1/0/N:6,1,2,3,5,4,7,8/rA:15nCCCCCCNOHHHHHHH/rB:s1;d1;d2;s4;;s3s4s6;d5;s1;s2;s3;s5;s6;s6;s6;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;.4993,2.5426,0;.5008,1.5426,0;3.007,.5893,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.3694,1.7484,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;

Duplicates ChEBI193607

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193607.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193607.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193607.sdf

Formula	C₆H₇NO
MW	109.13
InChIKey	OUKQTRFCDKSEPL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	0.8376
PSA	22
MR	31.0815
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.12076
PM7_Total_Energy_ev	-1311.94269
PM7_Electronic_Energy_ev	-5640.22788
PM7_Dipole_Debye	5.21586
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.443
PM7_LUMO_Energy_ev	-0.203
PM7_COSMO_Area_square_ang	146.24
PM7_COSMO_Volue_cubic_ang	138.43
PM7_Electron_Affinity_ev	0.203
PM7_Ionization_Energy_ev	9.443
PM7_Energy_Gap_ev	9.24
PM7_Global_Hardness_ev	4.62
PM7_Global_Softness_ev	0.21645021645021645
PM7_Chemical_Potential_ev	-4.823
PM7_Electronigativity_ev	4.823
PM7_Back_Donation_Energy_ev	-1.155
PM7_Electrophilicity_ev	2.5174598484848483
OPENEYE_Name	1-methylpyrrole-2-carbaldehyde
SMILES	c1cc(n(c1)C)C=O
Canonical_SMILES	O=Cc1cccn1C
InChI	1/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3
InChI_3D	1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3
AuxInfo	1/0/N:6,1,2,3,5,4,7,8/rA:15nCCCCCCNOHHHHHHH/rB:s1;d1;d2;s4;;s3s4s6;d5;s1;s2;s3;s5;s6;s6;s6;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;.4993,2.5426,0;.5008,1.5426,0;3.007,.5893,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.3694,1.7484,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;
Duplicates	ChEBI193607
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193607.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193607.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193607.sdf