CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183474 (98287)

Formula C₈H₁₁NO₂

MW 153.18

InChIKey OQWZEJIISPYZPW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 1.4181

PSA 42.09

MR 42.0042

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.58787

PM7_Total_Energy_ev -1908.20069

PM7_Electronic_Energy_ev -9757.0366

PM7_Dipole_Debye 3.84302

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev 0.467

PM7_COSMO_Area_square_ang 193.89

PM7_COSMO_Volue_cubic_ang 191.28

PM7_Electron_Affinity_ev -0.467

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 9.34

PM7_Global_Hardness_ev 4.67

PM7_Global_Softness_ev 0.21413276231263384

PM7_Chemical_Potential_ev -4.203

PM7_Electronigativity_ev 4.203

PM7_Back_Donation_Energy_ev -1.1675

PM7_Electrophilicity_ev 1.89135

OPENEYE_Name methyl 2,5-dimethyl-1~{H}-pyrrole-3-carboxylate

SMILES c1c(c([nH]c1C)C)C(=O)OC

Canonical_SMILES COC(=O)c1cc([nH]c1C)C

InChI 1/C8H11NO2/c1-5-4-7(6(2)9-5)8(10)11-3/h4,9H,1-3H3

InChI_3D 1S/C8H11NO2/c1-5-4-7(6(2)9-5)8(10)11-3/h4,9H,1-3H3

AuxInfo 1/0/N:6,7,8,1,3,4,2,5,9,10,11/rA:22nCCCCCCCCNOOHHHHHHHHHHH/rB:s1;d1;d2;s2;s3;s4;;s3s4;d5;s5s8;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;3.1698,-1.5161,0;.5008,1.5426,0;1.1805,-1.7228,0;2.583,-.7064,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;3.5746,-1.2227,0;2.7649,-1.8095,0;3.4632,-1.921,0;.5,2.0426,0;

Duplicates ChEBI183474

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183474.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183474.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183474.sdf

Formula	C₈H₁₁NO₂
MW	153.18
InChIKey	OQWZEJIISPYZPW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	1.4181
PSA	42.09
MR	42.0042
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.58787
PM7_Total_Energy_ev	-1908.20069
PM7_Electronic_Energy_ev	-9757.0366
PM7_Dipole_Debye	3.84302
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	0.467
PM7_COSMO_Area_square_ang	193.89
PM7_COSMO_Volue_cubic_ang	191.28
PM7_Electron_Affinity_ev	-0.467
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	9.34
PM7_Global_Hardness_ev	4.67
PM7_Global_Softness_ev	0.21413276231263384
PM7_Chemical_Potential_ev	-4.203
PM7_Electronigativity_ev	4.203
PM7_Back_Donation_Energy_ev	-1.1675
PM7_Electrophilicity_ev	1.89135
OPENEYE_Name	methyl 2,5-dimethyl-1~{H}-pyrrole-3-carboxylate
SMILES	c1c(c([nH]c1C)C)C(=O)OC
Canonical_SMILES	COC(=O)c1cc([nH]c1C)C
InChI	1/C8H11NO2/c1-5-4-7(6(2)9-5)8(10)11-3/h4,9H,1-3H3
InChI_3D	1S/C8H11NO2/c1-5-4-7(6(2)9-5)8(10)11-3/h4,9H,1-3H3
AuxInfo	1/0/N:6,7,8,1,3,4,2,5,9,10,11/rA:22nCCCCCCCCNOOHHHHHHHHHHH/rB:s1;d1;d2;s2;s3;s4;;s3s4;d5;s5s8;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;3.1698,-1.5161,0;.5008,1.5426,0;1.1805,-1.7228,0;2.583,-.7064,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;3.5746,-1.2227,0;2.7649,-1.8095,0;3.4632,-1.921,0;.5,2.0426,0;
Duplicates	ChEBI183474
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183474.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183474.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183474.sdf