CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06594 (5936)

Formula C₁₅H₁₇NO₂

MW 243.3

InChIKey YJYPHIXNFHFHND-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 3

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 2.37

logP 2.9179

PSA 38.33

MR 72.8287

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.38474

PM7_Total_Energy_ev -2848.72667

PM7_Electronic_Energy_ev -19050.34709

PM7_Dipole_Debye 5.45008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.435

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 278.97

PM7_COSMO_Volue_cubic_ang 309.17

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 8.435

PM7_Energy_Gap_ev 7.647

PM7_Global_Hardness_ev 3.8235

PM7_Global_Softness_ev 0.2615404733882568

PM7_Chemical_Potential_ev -4.6115

PM7_Electronigativity_ev 4.6115

PM7_Back_Donation_Energy_ev -0.955875

PM7_Electrophilicity_ev 2.780950993853799

OPENEYE_Name ~{N}-[2-(7-methoxy-1-naphthyl)ethyl]acetamide

SMILES c1cc2ccc(cc2c(c1)CCNC(=O)C)OC

Canonical_SMILES COc1ccc2c(c1)c(CCNC(=O)C)ccc2

InChI 1/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)

AuxInfo 1/1/N:12,13,1,2,4,3,5,14,15,6,11,7,9,10,8,16,17,18/F:m/rA:35nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;d4s8;s5d6;;s11;;s9;s14;s11s15;d11;s10s13;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;3.4735,1.0079,0;1.7339,5.0135,0;2.5999,4.5135,0;5.2056,1.0084,0;.8679,2.5135,0;.8679,3.5135,0;.8679,4.5135,0;1.7339,6.0135,0;4.3394,1.5081,0;-.4327,-.2506,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;2.8499,4.9465,0;2.3499,4.0805,0;3.033,4.2635,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;.3679,2.5135,0;1.3679,2.5135,0;1.3679,3.5135,0;.3679,3.5135,0;.4349,4.7635,0;

Duplicates DB06594

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06594.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06594.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06594.sdf

Formula	C₁₅H₁₇NO₂
MW	243.3
InChIKey	YJYPHIXNFHFHND-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	3
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	2.37
logP	2.9179
PSA	38.33
MR	72.8287
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.38474
PM7_Total_Energy_ev	-2848.72667
PM7_Electronic_Energy_ev	-19050.34709
PM7_Dipole_Debye	5.45008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.435
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	278.97
PM7_COSMO_Volue_cubic_ang	309.17
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	8.435
PM7_Energy_Gap_ev	7.647
PM7_Global_Hardness_ev	3.8235
PM7_Global_Softness_ev	0.2615404733882568
PM7_Chemical_Potential_ev	-4.6115
PM7_Electronigativity_ev	4.6115
PM7_Back_Donation_Energy_ev	-0.955875
PM7_Electrophilicity_ev	2.780950993853799
OPENEYE_Name	~{N}-[2-(7-methoxy-1-naphthyl)ethyl]acetamide
SMILES	c1cc2ccc(cc2c(c1)CCNC(=O)C)OC
Canonical_SMILES	COc1ccc2c(c1)c(CCNC(=O)C)ccc2
InChI	1/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
AuxInfo	1/1/N:12,13,1,2,4,3,5,14,15,6,11,7,9,10,8,16,17,18/F:m/rA:35nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;d4s8;s5d6;;s11;;s9;s14;s11s15;d11;s10s13;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;3.4735,1.0079,0;1.7339,5.0135,0;2.5999,4.5135,0;5.2056,1.0084,0;.8679,2.5135,0;.8679,3.5135,0;.8679,4.5135,0;1.7339,6.0135,0;4.3394,1.5081,0;-.4327,-.2506,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;2.8499,4.9465,0;2.3499,4.0805,0;3.033,4.2635,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;.3679,2.5135,0;1.3679,2.5135,0;1.3679,3.5135,0;.3679,3.5135,0;.4349,4.7635,0;
Duplicates	DB06594
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06594.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06594.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06594.sdf