CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI604731 (108798)

Formula C₆H₇NO₂

MW 125.13

InChIKey SRPREECLSOIPNK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP 0.3195

PSA 53.09

MR 32.308

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.31438

PM7_Total_Energy_ev -1607.54606

PM7_Electronic_Energy_ev -6952.14634

PM7_Dipole_Debye 4.05157

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.339

PM7_LUMO_Energy_ev -0.243

PM7_COSMO_Area_square_ang 157.28

PM7_COSMO_Volue_cubic_ang 148.18

PM7_Electron_Affinity_ev 0.243

PM7_Ionization_Energy_ev 9.339

PM7_Energy_Gap_ev 9.096

PM7_Global_Hardness_ev 4.548

PM7_Global_Softness_ev 0.2198768689533861

PM7_Chemical_Potential_ev -4.791

PM7_Electronigativity_ev 4.791

PM7_Back_Donation_Energy_ev -1.137

PM7_Electrophilicity_ev 2.5234917546174143

OPENEYE_Name 5-(hydroxymethyl)-1~{H}-pyrrole-2-carbaldehyde

SMILES c1cc([nH]c1C=O)CO

Canonical_SMILES OCc1ccc([nH]1)C=O

InChI 1/C6H7NO2/c8-3-5-1-2-6(4-9)7-5/h1-3,7,9H,4H2

InChI_3D 1S/C6H7NO2/c8-3-5-1-2-6(4-9)7-5/h1-3,7,9H,4H2

AuxInfo 1/0/N:1,2,5,6,3,4,7,8,9/rA:16nCCCCCCNOOHHHHHHH/rB:s1;d1;d2;s3;s4;s3s4;d5;s6;s1;s2;s5;s6;s6;s7;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;.5008,1.5426,0;-1.466,2.2385,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.6291,.9257,0;2.1109,1.7352,0;2.4186,.7837,0;.5,2.0426,0;3.3209,2.0561,0;

Duplicates ChEBI604731

mol2_Path /CCDB/ChEBI/Database/Compound-0000600000-0000649999/Compound-0000604500-0000604749/ChEBI604731.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000600000-0000649999/Compound-0000604500-0000604749/ChEBI604731.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000600000-0000649999/Compound-0000604500-0000604749/ChEBI604731.sdf

Formula	C₆H₇NO₂
MW	125.13
InChIKey	SRPREECLSOIPNK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	0.3195
PSA	53.09
MR	32.308
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.31438
PM7_Total_Energy_ev	-1607.54606
PM7_Electronic_Energy_ev	-6952.14634
PM7_Dipole_Debye	4.05157
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.339
PM7_LUMO_Energy_ev	-0.243
PM7_COSMO_Area_square_ang	157.28
PM7_COSMO_Volue_cubic_ang	148.18
PM7_Electron_Affinity_ev	0.243
PM7_Ionization_Energy_ev	9.339
PM7_Energy_Gap_ev	9.096
PM7_Global_Hardness_ev	4.548
PM7_Global_Softness_ev	0.2198768689533861
PM7_Chemical_Potential_ev	-4.791
PM7_Electronigativity_ev	4.791
PM7_Back_Donation_Energy_ev	-1.137
PM7_Electrophilicity_ev	2.5234917546174143
OPENEYE_Name	5-(hydroxymethyl)-1~{H}-pyrrole-2-carbaldehyde
SMILES	c1cc([nH]c1C=O)CO
Canonical_SMILES	OCc1ccc([nH]1)C=O
InChI	1/C6H7NO2/c8-3-5-1-2-6(4-9)7-5/h1-3,7,9H,4H2
InChI_3D	1S/C6H7NO2/c8-3-5-1-2-6(4-9)7-5/h1-3,7,9H,4H2
AuxInfo	1/0/N:1,2,5,6,3,4,7,8,9/rA:16nCCCCCCNOOHHHHHHH/rB:s1;d1;d2;s3;s4;s3s4;d5;s6;s1;s2;s5;s6;s6;s7;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;.5008,1.5426,0;-1.466,2.2385,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.6291,.9257,0;2.1109,1.7352,0;2.4186,.7837,0;.5,2.0426,0;3.3209,2.0561,0;
Duplicates	ChEBI604731
mol2_Path	/CCDB/ChEBI/Database/Compound-0000600000-0000649999/Compound-0000604500-0000604749/ChEBI604731.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000600000-0000649999/Compound-0000604500-0000604749/ChEBI604731.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000600000-0000649999/Compound-0000604500-0000604749/ChEBI604731.sdf