CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00980 (1147)

Formula C₁₆H₂₁NO₂

MW 259.35

InChIKey YLXDSYKOBKBWJQ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

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 2.06

logP 2.9585

PSA 38.33

MR 75.4477

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.83473

PM7_Total_Energy_ev -3026.10465

PM7_Electronic_Energy_ev -21866.96728

PM7_Dipole_Debye 4.17211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.601

PM7_LUMO_Energy_ev 0.279

PM7_COSMO_Area_square_ang 295.19

PM7_COSMO_Volue_cubic_ang 329.51

PM7_Electron_Affinity_ev -0.279

PM7_Ionization_Energy_ev 8.601

PM7_Energy_Gap_ev 8.88

PM7_Global_Hardness_ev 4.44

PM7_Global_Softness_ev 0.22522522522522523

PM7_Chemical_Potential_ev -4.161

PM7_Electronigativity_ev 4.161

PM7_Back_Donation_Energy_ev -1.11

PM7_Electrophilicity_ev 1.9497658783783784

OPENEYE_Name ~{N}-[2-[(8~{S})-2,6,7,8-tetrahydro-1~{H}-cyclopenta[e]benzofuran-8-yl]ethyl]propanamide

SMILES c1cc2c(c3c1CCC3CCNC(=O)CC)CCO2

Canonical_SMILES CCC(=O)NCC[C@@H]1CCc2c1c1CCOc1cc2

InChI 1/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1

AuxInfo 1/1/N:13,14,8,10,1,2,15,9,16,11,3,12,5,6,7,4,17,18,19/F:m/rA:40cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s3;s5;s8;s9;s4s10;;s7s13;s12;s15;s7s16;d7;s6s11;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:-1.5931,2.0865,0;-2.6014,2.0865,0;-1.0917,1.2125,0;-1.5959,.3392,0;-2.6042,.3489,0;-3.1084,1.2125,0;1.9535,-3.6579,0;-.1055,1.0028,0;-3.2698,-.3975,0;;-4.1854,.0047,0;-.9213,-.4101,0;2.9533,-5.39,0;2.4534,-4.524,0;-.0464,-1.9257,0;.4535,-2.7918,0;.9535,-3.6578,0;2.4535,-2.7919,0;-4.0855,.9998,0;-1.3425,2.5192,0;-2.851,2.5198,0;-.0532,1.5001,0;.3945,1.0028,0;-2.8639,-.6894,0;-3.5177,-.8317,0;.4891,.104,0;.1545,-.4755,0;-4.3376,-.4716,0;-4.675,.1063,0;-1.3258,-.704,0;2.5203,-5.64,0;3.3864,-5.1401,0;3.2033,-5.8231,0;2.0204,-4.7739,0;2.8864,-4.274,0;.3866,-1.6757,0;-.4794,-2.1757,0;.8866,-2.5418,0;.0205,-3.0417,0;.7034,-4.0908,0;

Duplicates DB00980

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00980.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00980.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00980.sdf

Formula	C₁₆H₂₁NO₂
MW	259.35
InChIKey	YLXDSYKOBKBWJQ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
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	2.06
logP	2.9585
PSA	38.33
MR	75.4477
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.83473
PM7_Total_Energy_ev	-3026.10465
PM7_Electronic_Energy_ev	-21866.96728
PM7_Dipole_Debye	4.17211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.601
PM7_LUMO_Energy_ev	0.279
PM7_COSMO_Area_square_ang	295.19
PM7_COSMO_Volue_cubic_ang	329.51
PM7_Electron_Affinity_ev	-0.279
PM7_Ionization_Energy_ev	8.601
PM7_Energy_Gap_ev	8.88
PM7_Global_Hardness_ev	4.44
PM7_Global_Softness_ev	0.22522522522522523
PM7_Chemical_Potential_ev	-4.161
PM7_Electronigativity_ev	4.161
PM7_Back_Donation_Energy_ev	-1.11
PM7_Electrophilicity_ev	1.9497658783783784
OPENEYE_Name	~{N}-[2-[(8~{S})-2,6,7,8-tetrahydro-1~{H}-cyclopenta[e]benzofuran-8-yl]ethyl]propanamide
SMILES	c1cc2c(c3c1CCC3CCNC(=O)CC)CCO2
Canonical_SMILES	CCC(=O)NCC[C@@H]1CCc2c1c1CCOc1cc2
InChI	1/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1
AuxInfo	1/1/N:13,14,8,10,1,2,15,9,16,11,3,12,5,6,7,4,17,18,19/F:m/rA:40cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s3;s5;s8;s9;s4s10;;s7s13;s12;s15;s7s16;d7;s6s11;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:-1.5931,2.0865,0;-2.6014,2.0865,0;-1.0917,1.2125,0;-1.5959,.3392,0;-2.6042,.3489,0;-3.1084,1.2125,0;1.9535,-3.6579,0;-.1055,1.0028,0;-3.2698,-.3975,0;;-4.1854,.0047,0;-.9213,-.4101,0;2.9533,-5.39,0;2.4534,-4.524,0;-.0464,-1.9257,0;.4535,-2.7918,0;.9535,-3.6578,0;2.4535,-2.7919,0;-4.0855,.9998,0;-1.3425,2.5192,0;-2.851,2.5198,0;-.0532,1.5001,0;.3945,1.0028,0;-2.8639,-.6894,0;-3.5177,-.8317,0;.4891,.104,0;.1545,-.4755,0;-4.3376,-.4716,0;-4.675,.1063,0;-1.3258,-.704,0;2.5203,-5.64,0;3.3864,-5.1401,0;3.2033,-5.8231,0;2.0204,-4.7739,0;2.8864,-4.274,0;.3866,-1.6757,0;-.4794,-2.1757,0;.8866,-2.5418,0;.0205,-3.0417,0;.7034,-4.0908,0;
Duplicates	DB00980
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00980.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00980.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00980.sdf