CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188762 (2530760)

Formula C₁₃H₁₃NO₂

MW 215.25

InChIKey KGZOGZGPAMDPCN-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 2.4493

PSA 38.33

MR 63.2687

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.31541

PM7_Total_Energy_ev -2546.55681

PM7_Electronic_Energy_ev -15001.57111

PM7_Dipole_Debye 4.91272

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.522

PM7_LUMO_Energy_ev -0.975

PM7_COSMO_Area_square_ang 255.87

PM7_COSMO_Volue_cubic_ang 263.49

PM7_Electron_Affinity_ev 0.975

PM7_Ionization_Energy_ev 8.522

PM7_Energy_Gap_ev 7.547

PM7_Global_Hardness_ev 3.7735

PM7_Global_Softness_ev 0.26500596263415926

PM7_Chemical_Potential_ev -4.7485

PM7_Electronigativity_ev 4.7485

PM7_Back_Donation_Energy_ev -0.943375

PM7_Electrophilicity_ev 2.987710646614549

OPENEYE_Name ~{N}-azulen-2-yl-2-methoxy-acetamide

SMILES c1ccc-2cc(cc2cc1)NC(=O)COC

Canonical_SMILES COCC(=O)Nc1cc2c(c1)ccccc2

InChI 1/C13H13NO2/c1-16-9-13(15)14-12-7-10-5-3-2-4-6-11(10)8-12/h2-8H,9H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H13NO2/c1-16-9-13(15)14-12-7-10-5-3-2-4-6-11(10)8-12/h2-8H,9H2,1H3,(H,14,15)

AuxInfo 1/1/N:12,1,2,3,5,4,7,6,13,9,8,10,11,14,15,16/E:(3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:29nCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;;s4d6;d5s7s8;s6d7;;;s11;s10s11;d11;s12s13;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s14;/rC:;.434,-.9043,0;.4318,.9084,0;1.4123,1.1345,0;1.4131,-1.1217,0;3.1582,.8139,0;3.15,-.8066,0;2.2003,.5077,0;2.1989,-.4923,0;3.7428,.0008,0;5.2385,-.8727,0;3.7255,-3.4633,0;4.7342,-1.7362,0;4.7428,-.0042,0;6.2385,-.8777,0;4.2298,-2.5997,0;-.5,-.0009,0;.1231,-1.2959,0;.1186,1.2982,0;1.5227,1.6222,0;1.5263,-1.6087,0;3.315,1.2887,0;3.3021,-1.2829,0;3.2938,-3.2111,0;4.1573,-3.7154,0;3.4734,-3.895,0;4.3024,-1.4841,0;5.1659,-1.9884,0;4.9949,.4276,0;

Duplicates CHEMBL5188762

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188762.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188762.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188762.sdf

Formula	C₁₃H₁₃NO₂
MW	215.25
InChIKey	KGZOGZGPAMDPCN-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	2.4493
PSA	38.33
MR	63.2687
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.31541
PM7_Total_Energy_ev	-2546.55681
PM7_Electronic_Energy_ev	-15001.57111
PM7_Dipole_Debye	4.91272
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.522
PM7_LUMO_Energy_ev	-0.975
PM7_COSMO_Area_square_ang	255.87
PM7_COSMO_Volue_cubic_ang	263.49
PM7_Electron_Affinity_ev	0.975
PM7_Ionization_Energy_ev	8.522
PM7_Energy_Gap_ev	7.547
PM7_Global_Hardness_ev	3.7735
PM7_Global_Softness_ev	0.26500596263415926
PM7_Chemical_Potential_ev	-4.7485
PM7_Electronigativity_ev	4.7485
PM7_Back_Donation_Energy_ev	-0.943375
PM7_Electrophilicity_ev	2.987710646614549
OPENEYE_Name	~{N}-azulen-2-yl-2-methoxy-acetamide
SMILES	c1ccc-2cc(cc2cc1)NC(=O)COC
Canonical_SMILES	COCC(=O)Nc1cc2c(c1)ccccc2
InChI	1/C13H13NO2/c1-16-9-13(15)14-12-7-10-5-3-2-4-6-11(10)8-12/h2-8H,9H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H13NO2/c1-16-9-13(15)14-12-7-10-5-3-2-4-6-11(10)8-12/h2-8H,9H2,1H3,(H,14,15)
AuxInfo	1/1/N:12,1,2,3,5,4,7,6,13,9,8,10,11,14,15,16/E:(3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:29nCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;;s4d6;d5s7s8;s6d7;;;s11;s10s11;d11;s12s13;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s14;/rC:;.434,-.9043,0;.4318,.9084,0;1.4123,1.1345,0;1.4131,-1.1217,0;3.1582,.8139,0;3.15,-.8066,0;2.2003,.5077,0;2.1989,-.4923,0;3.7428,.0008,0;5.2385,-.8727,0;3.7255,-3.4633,0;4.7342,-1.7362,0;4.7428,-.0042,0;6.2385,-.8777,0;4.2298,-2.5997,0;-.5,-.0009,0;.1231,-1.2959,0;.1186,1.2982,0;1.5227,1.6222,0;1.5263,-1.6087,0;3.315,1.2887,0;3.3021,-1.2829,0;3.2938,-3.2111,0;4.1573,-3.7154,0;3.4734,-3.895,0;4.3024,-1.4841,0;5.1659,-1.9884,0;4.9949,.4276,0;
Duplicates	CHEMBL5188762
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188762.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188762.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188762.sdf