CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110013_s0 (10800)

Formula C₁₄H₁₈N₂O₂

MW 246.31

InChIKey MDWADVJIXWKSDT-GFJIPZKJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 2.129

PSA 72.19

MR 72.6501

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.36405

PM7_Total_Energy_ev -2926.03193

PM7_Electronic_Energy_ev -21090.13325

PM7_Dipole_Debye 4.10853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.58

PM7_LUMO_Energy_ev -0.117

PM7_COSMO_Area_square_ang 259.69

PM7_COSMO_Volue_cubic_ang 303.89

PM7_Electron_Affinity_ev 0.117

PM7_Ionization_Energy_ev 9.58

PM7_Energy_Gap_ev 9.463

PM7_Global_Hardness_ev 4.7315

PM7_Global_Softness_ev 0.2113494663425975

PM7_Chemical_Potential_ev -4.8485

PM7_Electronigativity_ev 4.8485

PM7_Back_Donation_Energy_ev -1.182875

PM7_Electrophilicity_ev 2.484196581422382

OPENEYE_Name (3~{R})-2-oxo-3-phenyl-azocane-3-carboxamide

SMILES c1ccc(cc1)C2(C(=O)NCCCCC2)C(=O)N

Canonical_SMILES NC(=O)[C@@]1(CCCCCNC1=O)c1ccccc1

InChI 1/C14H18N2O2/c15-12(17)14(11-7-3-1-4-8-11)9-5-2-6-10-16-13(14)18/h1,3-4,7-8H,2,5-6,9-10H2,(H2,15,17)(H,16,18)/f/h16H,15H2

InChI_3D 1S/C14H18N2O2/c15-12(17)14(11-7-3-1-4-8-11)9-5-2-6-10-16-13(14)18/h1,3-4,7-8H,2,5-6,9-10H2,(H2,15,17)(H,16,18)/t14-/m1/s1

AuxInfo 1/1/N:1,9,2,3,10,11,4,5,12,13,6,8,7,14,16,15,18,17/E:(3,4)(7,8)/F:m/E:m/rA:36cCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;s11;s6s7s8s12;s7s13;s8;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s16;/rC:-4.3423,.7588,0;-4.0819,1.7243,0;-3.6405,.0464,0;-3.1098,1.9801,0;-2.6684,.3022,0;-2.3981,1.2703,0;.0101,2.4262,0;-1.5745,3.2347,0;1.005,0,0;;1.7156,.7157,0;-.7107,.7106,0;1.7259,1.7156,0;-.7057,1.7156,0;1.0151,2.4262,0;-1.071,4.0987,0;-.3709,3.3508,0;-2.5745,3.2388,0;-4.8259,.6316,0;-4.4344,2.079,0;-3.7728,-.4357,0;-2.9796,2.4629,0;-2.3175,-.054,0;1.4386,-.249,0;.8762,-.4831,0;.1294,-.483,0;-.433,-.25,0;2.1993,.8424,0;1.9651,.2824,0;-.9614,.278,0;-1.1932,.8416,0;1.9773,2.1478,0;2.208,1.5829,0;1.2064,2.8882,0;-.571,4.0966,0;-1.3192,4.5327,0;

Duplicates CHEMBL110013_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110013_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110013_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110013_s0.sdf

Formula	C₁₄H₁₈N₂O₂
MW	246.31
InChIKey	MDWADVJIXWKSDT-GFJIPZKJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	2.129
PSA	72.19
MR	72.6501
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.36405
PM7_Total_Energy_ev	-2926.03193
PM7_Electronic_Energy_ev	-21090.13325
PM7_Dipole_Debye	4.10853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.58
PM7_LUMO_Energy_ev	-0.117
PM7_COSMO_Area_square_ang	259.69
PM7_COSMO_Volue_cubic_ang	303.89
PM7_Electron_Affinity_ev	0.117
PM7_Ionization_Energy_ev	9.58
PM7_Energy_Gap_ev	9.463
PM7_Global_Hardness_ev	4.7315
PM7_Global_Softness_ev	0.2113494663425975
PM7_Chemical_Potential_ev	-4.8485
PM7_Electronigativity_ev	4.8485
PM7_Back_Donation_Energy_ev	-1.182875
PM7_Electrophilicity_ev	2.484196581422382
OPENEYE_Name	(3~{R})-2-oxo-3-phenyl-azocane-3-carboxamide
SMILES	c1ccc(cc1)C2(C(=O)NCCCCC2)C(=O)N
Canonical_SMILES	NC(=O)[C@@]1(CCCCCNC1=O)c1ccccc1
InChI	1/C14H18N2O2/c15-12(17)14(11-7-3-1-4-8-11)9-5-2-6-10-16-13(14)18/h1,3-4,7-8H,2,5-6,9-10H2,(H2,15,17)(H,16,18)/f/h16H,15H2
InChI_3D	1S/C14H18N2O2/c15-12(17)14(11-7-3-1-4-8-11)9-5-2-6-10-16-13(14)18/h1,3-4,7-8H,2,5-6,9-10H2,(H2,15,17)(H,16,18)/t14-/m1/s1
AuxInfo	1/1/N:1,9,2,3,10,11,4,5,12,13,6,8,7,14,16,15,18,17/E:(3,4)(7,8)/F:m/E:m/rA:36cCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;s11;s6s7s8s12;s7s13;s8;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s16;/rC:-4.3423,.7588,0;-4.0819,1.7243,0;-3.6405,.0464,0;-3.1098,1.9801,0;-2.6684,.3022,0;-2.3981,1.2703,0;.0101,2.4262,0;-1.5745,3.2347,0;1.005,0,0;;1.7156,.7157,0;-.7107,.7106,0;1.7259,1.7156,0;-.7057,1.7156,0;1.0151,2.4262,0;-1.071,4.0987,0;-.3709,3.3508,0;-2.5745,3.2388,0;-4.8259,.6316,0;-4.4344,2.079,0;-3.7728,-.4357,0;-2.9796,2.4629,0;-2.3175,-.054,0;1.4386,-.249,0;.8762,-.4831,0;.1294,-.483,0;-.433,-.25,0;2.1993,.8424,0;1.9651,.2824,0;-.9614,.278,0;-1.1932,.8416,0;1.9773,2.1478,0;2.208,1.5829,0;1.2064,2.8882,0;-.571,4.0966,0;-1.3192,4.5327,0;
Duplicates	CHEMBL110013_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110013_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110013_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110013_s0.sdf