CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00645_p0 (707)

Formula C₁₈H₂₇NO₂

MW 289.42

InChIKey BZEWSEKUUPWQDQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 3.8621

PSA 29.54

MR 91.0885

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.59437

PM7_Total_Energy_ev -3352.33451

PM7_Electronic_Energy_ev -24222.63033

PM7_Dipole_Debye 3.89718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.686

PM7_LUMO_Energy_ev -0.359

PM7_COSMO_Area_square_ang 358.05

PM7_COSMO_Volue_cubic_ang 380.73

PM7_Electron_Affinity_ev 0.359

PM7_Ionization_Energy_ev 8.686

PM7_Energy_Gap_ev 8.327

PM7_Global_Hardness_ev 4.1635

PM7_Global_Softness_ev 0.24018253872943437

PM7_Chemical_Potential_ev -4.5225

PM7_Electronigativity_ev 4.5225

PM7_Back_Donation_Energy_ev -1.040875

PM7_Electrophilicity_ev 2.456227482886994

OPENEYE_Name 1-(4-butoxyphenyl)-3-(1-piperidyl)propan-1-one

SMILES c1cc(ccc1C(=O)CCN2CCCCC2)OCCCC

Canonical_SMILES CCCCOc1ccc(cc1)C(=O)CCN1CCCCC1

InChI 1/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3

InChI_3D 1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3

AuxInfo 1/0/N:13,15,16,8,9,10,1,2,3,4,14,11,12,17,18,5,6,7,19,20,21/E:(5,6)(7,8)(9,10)(12,13)/rA:48nCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;;s7;s13;s15;s14;s16;s11s12s17;d7;s6s18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:1.7306,5.0079,0;.8631,6.5104,0;2.6012,5.5105,0;1.7337,7.013,0;.866,5.5104,0;2.6071,6.5156,0;0,5.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.9372,5.0156,0;0,4.0104,0;6.0712,5.5156,0;5.2052,6.0156,0;0,3.0104,0;4.3391,6.5156,0;0,2.0104,0;-.866,5.5104,0;3.4731,7.0156,0;1.7299,4.5079,0;.4297,6.7598,0;3.0334,5.2592,0;1.7322,7.513,0;.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;6.6872,4.5826,0;7.1872,5.4486,0;7.3702,4.7656,0;.5,4.0104,0;-.5,4.0104,0;6.3212,5.9486,0;5.8212,5.0826,0;5.4552,6.4486,0;4.9552,5.5826,0;.5,3.0104,0;-.5,3.0104,0;4.5891,6.9486,0;4.0891,6.0826,0;

Duplicates DB00645_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00645_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00645_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00645_p0.sdf

Formula	C₁₈H₂₇NO₂
MW	289.42
InChIKey	BZEWSEKUUPWQDQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	3.8621
PSA	29.54
MR	91.0885
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.59437
PM7_Total_Energy_ev	-3352.33451
PM7_Electronic_Energy_ev	-24222.63033
PM7_Dipole_Debye	3.89718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.686
PM7_LUMO_Energy_ev	-0.359
PM7_COSMO_Area_square_ang	358.05
PM7_COSMO_Volue_cubic_ang	380.73
PM7_Electron_Affinity_ev	0.359
PM7_Ionization_Energy_ev	8.686
PM7_Energy_Gap_ev	8.327
PM7_Global_Hardness_ev	4.1635
PM7_Global_Softness_ev	0.24018253872943437
PM7_Chemical_Potential_ev	-4.5225
PM7_Electronigativity_ev	4.5225
PM7_Back_Donation_Energy_ev	-1.040875
PM7_Electrophilicity_ev	2.456227482886994
OPENEYE_Name	1-(4-butoxyphenyl)-3-(1-piperidyl)propan-1-one
SMILES	c1cc(ccc1C(=O)CCN2CCCCC2)OCCCC
Canonical_SMILES	CCCCOc1ccc(cc1)C(=O)CCN1CCCCC1
InChI	1/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3
InChI_3D	1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3
AuxInfo	1/0/N:13,15,16,8,9,10,1,2,3,4,14,11,12,17,18,5,6,7,19,20,21/E:(5,6)(7,8)(9,10)(12,13)/rA:48nCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;;s7;s13;s15;s14;s16;s11s12s17;d7;s6s18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:1.7306,5.0079,0;.8631,6.5104,0;2.6012,5.5105,0;1.7337,7.013,0;.866,5.5104,0;2.6071,6.5156,0;0,5.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.9372,5.0156,0;0,4.0104,0;6.0712,5.5156,0;5.2052,6.0156,0;0,3.0104,0;4.3391,6.5156,0;0,2.0104,0;-.866,5.5104,0;3.4731,7.0156,0;1.7299,4.5079,0;.4297,6.7598,0;3.0334,5.2592,0;1.7322,7.513,0;.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;6.6872,4.5826,0;7.1872,5.4486,0;7.3702,4.7656,0;.5,4.0104,0;-.5,4.0104,0;6.3212,5.9486,0;5.8212,5.0826,0;5.4552,6.4486,0;4.9552,5.5826,0;.5,3.0104,0;-.5,3.0104,0;4.5891,6.9486,0;4.0891,6.0826,0;
Duplicates	DB00645_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00645_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00645_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00645_p0.sdf