CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12582 (10355)

Formula C₁₇H₁₉NO₃

MW 285.34

InChIKey MXXWOMGUGJBKIW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 2.9351

PSA 38.77

MR 85.475

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.01147

PM7_Total_Energy_ev -3415.24729

PM7_Electronic_Energy_ev -22819.51371

PM7_Dipole_Debye 4.05827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.773

PM7_LUMO_Energy_ev -0.821

PM7_COSMO_Area_square_ang 323.93

PM7_COSMO_Volue_cubic_ang 345.65

PM7_Electron_Affinity_ev 0.821

PM7_Ionization_Energy_ev 8.773

PM7_Energy_Gap_ev 7.952

PM7_Global_Hardness_ev 3.976

PM7_Global_Softness_ev 0.2515090543259557

PM7_Chemical_Potential_ev -4.797

PM7_Electronigativity_ev 4.797

PM7_Back_Donation_Energy_ev -0.994

PM7_Electrophilicity_ev 2.8937637072434605

OPENEYE_Name (2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)penta-2,4-dien-1-one

SMILES c1cc2c(cc1C=CC=CC(=O)N3CCCCC3)OCO2

Canonical_SMILES O=C(N1CCCCC1)/C=C/C=C/c1ccc2c(c1)OCO2

InChI 1/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2

InChI_3D 1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+

AuxInfo 1/0/N:12,8,9,13,14,7,10,1,2,15,16,3,17,4,5,6,11,18,19,20,21/E:(4,5)(10,11)/rA:40nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;w9;s10;;s12;s12;s13;s14;;s11s15s16;d11;s5s17;s6s17;s1;s2;s3;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:2.5995,7.5162,0;3.4682,8.0229,0;3.4654,6.0113,0;2.5981,6.5104,0;4.3355,7.5138,0;4.3341,6.5067,0;1.7321,6.0104,0;1.7321,5.0104,0;.866,4.5104,0;.866,3.5104,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.8846,7.008,0;0,2.0104,0;-.866,3.5104,0;5.2937,7.8234,0;5.2914,6.194,0;2.1661,7.7655,0;3.4689,8.5229,0;3.4644,5.5113,0;1.299,6.2604,0;2.1651,4.7604,0;.433,4.7604,0;1.299,3.2604,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;6.2566,7.3421,0;6.2557,6.6729,0;

Duplicates DB12582

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12582.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12582.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12582.sdf

Formula	C₁₇H₁₉NO₃
MW	285.34
InChIKey	MXXWOMGUGJBKIW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	2.9351
PSA	38.77
MR	85.475
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.01147
PM7_Total_Energy_ev	-3415.24729
PM7_Electronic_Energy_ev	-22819.51371
PM7_Dipole_Debye	4.05827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.773
PM7_LUMO_Energy_ev	-0.821
PM7_COSMO_Area_square_ang	323.93
PM7_COSMO_Volue_cubic_ang	345.65
PM7_Electron_Affinity_ev	0.821
PM7_Ionization_Energy_ev	8.773
PM7_Energy_Gap_ev	7.952
PM7_Global_Hardness_ev	3.976
PM7_Global_Softness_ev	0.2515090543259557
PM7_Chemical_Potential_ev	-4.797
PM7_Electronigativity_ev	4.797
PM7_Back_Donation_Energy_ev	-0.994
PM7_Electrophilicity_ev	2.8937637072434605
OPENEYE_Name	(2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)penta-2,4-dien-1-one
SMILES	c1cc2c(cc1C=CC=CC(=O)N3CCCCC3)OCO2
Canonical_SMILES	O=C(N1CCCCC1)/C=C/C=C/c1ccc2c(c1)OCO2
InChI	1/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2
InChI_3D	1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
AuxInfo	1/0/N:12,8,9,13,14,7,10,1,2,15,16,3,17,4,5,6,11,18,19,20,21/E:(4,5)(10,11)/rA:40nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;w9;s10;;s12;s12;s13;s14;;s11s15s16;d11;s5s17;s6s17;s1;s2;s3;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:2.5995,7.5162,0;3.4682,8.0229,0;3.4654,6.0113,0;2.5981,6.5104,0;4.3355,7.5138,0;4.3341,6.5067,0;1.7321,6.0104,0;1.7321,5.0104,0;.866,4.5104,0;.866,3.5104,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.8846,7.008,0;0,2.0104,0;-.866,3.5104,0;5.2937,7.8234,0;5.2914,6.194,0;2.1661,7.7655,0;3.4689,8.5229,0;3.4644,5.5113,0;1.299,6.2604,0;2.1651,4.7604,0;.433,4.7604,0;1.299,3.2604,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;6.2566,7.3421,0;6.2557,6.6729,0;
Duplicates	DB12582
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12582.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12582.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12582.sdf