CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16213_p0 (12915)

Formula C₁₆H₂₀N₂O₂

MW 272.35

InChIKey LHXOCOHMBFOVJS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 2.7381

PSA 41.57

MR 78.8497

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.12939

PM7_Total_Energy_ev -3196.5968

PM7_Electronic_Energy_ev -22637.60943

PM7_Dipole_Debye 2.65993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.056

PM7_LUMO_Energy_ev 0.131

PM7_COSMO_Area_square_ang 325.19

PM7_COSMO_Volue_cubic_ang 351.87

PM7_Electron_Affinity_ev -0.131

PM7_Ionization_Energy_ev 9.056

PM7_Energy_Gap_ev 9.187

PM7_Global_Hardness_ev 4.5935

PM7_Global_Softness_ev 0.21769892239033417

PM7_Chemical_Potential_ev -4.4625

PM7_Electronigativity_ev 4.4625

PM7_Back_Donation_Energy_ev -1.148375

PM7_Electrophilicity_ev 2.1676179656035703

OPENEYE_Name [(3~{R})-3-(prop-2-ynylamino)indan-5-yl] ~{N}-ethyl-~{N}-methyl-carbamate

SMILES C#CCNC1c2cc(ccc2CC1)OC(=O)N(C)CC

Canonical_SMILES C#CCN[C@@H]1CCc2c1cc(cc2)OC(=O)N(CC)C

InChI 1/C16H20N2O2/c1-4-10-17-15-9-7-12-6-8-13(11-14(12)15)20-16(19)18(3)5-2/h1,6,8,11,15,17H,5,7,9-10H2,2-3H3

InChI_3D 1S/C16H20N2O2/c1-4-10-17-15-9-7-12-6-8-13(11-14(12)15)20-16(19)18(3)5-2/h1,6,8,11,15,17H,5,7,9-10H2,2-3H3/t15-/m1/s1

AuxInfo 1/0/N:1,13,14,2,16,3,10,4,11,15,5,6,8,7,12,9,17,18,19,20/rA:40cCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3;s5d6;s4d5;;s6;s10;s7s11;;;s2;s13;s12s15;s9s14s16;d9;s8s9;s1;s3;s4;s5;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;/rC:4.2092,-5.1935,0;4.2092,-4.1935,0;.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-1.732,-1.0082,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;-2.5946,-3.5094,0;-3.4641,-1.0107,0;4.2093,-3.1935,0;-2.596,-2.5094,0;4.2093,-2.1935,0;-2.5974,-1.5094,0;-1.7335,-.0082,0;-.8653,-1.507,0;4.2092,-5.6935,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;2.4904,-1.7752,0;-3.0946,-3.5101,0;-2.0946,-3.5087,0;-2.5939,-4.0094,0;-3.2147,-.5773,0;-3.8975,-.7613,0;-3.7135,-1.444,0;4.7093,-3.1935,0;3.7093,-3.1934,0;-2.096,-2.5087,0;-3.096,-2.5101,0;4.6423,-1.9435,0;

Duplicates DB16213_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16213_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16213_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16213_p0.sdf

Formula	C₁₆H₂₀N₂O₂
MW	272.35
InChIKey	LHXOCOHMBFOVJS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	2.7381
PSA	41.57
MR	78.8497
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.12939
PM7_Total_Energy_ev	-3196.5968
PM7_Electronic_Energy_ev	-22637.60943
PM7_Dipole_Debye	2.65993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.056
PM7_LUMO_Energy_ev	0.131
PM7_COSMO_Area_square_ang	325.19
PM7_COSMO_Volue_cubic_ang	351.87
PM7_Electron_Affinity_ev	-0.131
PM7_Ionization_Energy_ev	9.056
PM7_Energy_Gap_ev	9.187
PM7_Global_Hardness_ev	4.5935
PM7_Global_Softness_ev	0.21769892239033417
PM7_Chemical_Potential_ev	-4.4625
PM7_Electronigativity_ev	4.4625
PM7_Back_Donation_Energy_ev	-1.148375
PM7_Electrophilicity_ev	2.1676179656035703
OPENEYE_Name	[(3~{R})-3-(prop-2-ynylamino)indan-5-yl] ~{N}-ethyl-~{N}-methyl-carbamate
SMILES	C#CCNC1c2cc(ccc2CC1)OC(=O)N(C)CC
Canonical_SMILES	C#CCN[C@@H]1CCc2c1cc(cc2)OC(=O)N(CC)C
InChI	1/C16H20N2O2/c1-4-10-17-15-9-7-12-6-8-13(11-14(12)15)20-16(19)18(3)5-2/h1,6,8,11,15,17H,5,7,9-10H2,2-3H3
InChI_3D	1S/C16H20N2O2/c1-4-10-17-15-9-7-12-6-8-13(11-14(12)15)20-16(19)18(3)5-2/h1,6,8,11,15,17H,5,7,9-10H2,2-3H3/t15-/m1/s1
AuxInfo	1/0/N:1,13,14,2,16,3,10,4,11,15,5,6,8,7,12,9,17,18,19,20/rA:40cCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3;s5d6;s4d5;;s6;s10;s7s11;;;s2;s13;s12s15;s9s14s16;d9;s8s9;s1;s3;s4;s5;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;/rC:4.2092,-5.1935,0;4.2092,-4.1935,0;.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-1.732,-1.0082,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;-2.5946,-3.5094,0;-3.4641,-1.0107,0;4.2093,-3.1935,0;-2.596,-2.5094,0;4.2093,-2.1935,0;-2.5974,-1.5094,0;-1.7335,-.0082,0;-.8653,-1.507,0;4.2092,-5.6935,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;2.4904,-1.7752,0;-3.0946,-3.5101,0;-2.0946,-3.5087,0;-2.5939,-4.0094,0;-3.2147,-.5773,0;-3.8975,-.7613,0;-3.7135,-1.444,0;4.7093,-3.1935,0;3.7093,-3.1934,0;-2.096,-2.5087,0;-3.096,-2.5101,0;4.6423,-1.9435,0;
Duplicates	DB16213_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16213_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16213_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16213_p0.sdf