CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16942 (13226)

Formula C₁₅H₁₇NO₃

MW 259.3

InChIKey BLPUOQGPBJPXRL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

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 2.85

logP 2.3789

PSA 38.77

MR 76.335

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.21362

PM7_Total_Energy_ev -3142.97953

PM7_Electronic_Energy_ev -20604.72701

PM7_Dipole_Debye 4.10351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.881

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 288.21

PM7_COSMO_Volue_cubic_ang 308.93

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 8.881

PM7_Energy_Gap_ev 8.285

PM7_Global_Hardness_ev 4.1425

PM7_Global_Softness_ev 0.24140012070006034

PM7_Chemical_Potential_ev -4.7385

PM7_Electronigativity_ev 4.7385

PM7_Back_Donation_Energy_ev -1.035625

PM7_Electrophilicity_ev 2.710124592637296

OPENEYE_Name (~{E})-3-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)prop-2-en-1-one

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

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

InChI 1/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2

InChI_3D 1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2/b7-5+

AuxInfo 1/0/N:10,11,12,1,7,2,8,13,14,3,15,4,5,6,9,16,17,18,19/E:(2,3)(8,9)/rA:36nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s10;s10;s11;s12;;s9s13s14;d9;s5s15;s6s15;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:1.7335,6.0162,0;2.6022,6.5229,0;2.5994,4.5113,0;1.7321,5.0104,0;3.4695,6.0138,0;3.468,5.0067,0;.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;5.0186,5.508,0;0,2.0104,0;-.866,3.5104,0;4.4277,6.3234,0;4.4254,4.694,0;1.3001,6.2655,0;2.6029,7.0229,0;2.5984,4.0113,0;.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;5.3906,5.8421,0;5.3897,5.1729,0;

Duplicates DB16942

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16942.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16942.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16942.sdf

Formula	C₁₅H₁₇NO₃
MW	259.3
InChIKey	BLPUOQGPBJPXRL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
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	2.85
logP	2.3789
PSA	38.77
MR	76.335
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.21362
PM7_Total_Energy_ev	-3142.97953
PM7_Electronic_Energy_ev	-20604.72701
PM7_Dipole_Debye	4.10351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.881
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	288.21
PM7_COSMO_Volue_cubic_ang	308.93
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	8.881
PM7_Energy_Gap_ev	8.285
PM7_Global_Hardness_ev	4.1425
PM7_Global_Softness_ev	0.24140012070006034
PM7_Chemical_Potential_ev	-4.7385
PM7_Electronigativity_ev	4.7385
PM7_Back_Donation_Energy_ev	-1.035625
PM7_Electrophilicity_ev	2.710124592637296
OPENEYE_Name	(~{E})-3-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)prop-2-en-1-one
SMILES	c1cc2c(cc1C=CC(=O)N3CCCCC3)OCO2
Canonical_SMILES	O=C(N1CCCCC1)/C=C/c1ccc2c(c1)OCO2
InChI	1/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2
InChI_3D	1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2/b7-5+
AuxInfo	1/0/N:10,11,12,1,7,2,8,13,14,3,15,4,5,6,9,16,17,18,19/E:(2,3)(8,9)/rA:36nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s10;s10;s11;s12;;s9s13s14;d9;s5s15;s6s15;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:1.7335,6.0162,0;2.6022,6.5229,0;2.5994,4.5113,0;1.7321,5.0104,0;3.4695,6.0138,0;3.468,5.0067,0;.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;5.0186,5.508,0;0,2.0104,0;-.866,3.5104,0;4.4277,6.3234,0;4.4254,4.694,0;1.3001,6.2655,0;2.6029,7.0229,0;2.5984,4.0113,0;.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;5.3906,5.8421,0;5.3897,5.1729,0;
Duplicates	DB16942
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16942.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16942.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16942.sdf