CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15947_p0 (12672)

Formula C₂₂H₂₅NO₄

MW 367.44

InChIKey NZHMAQSCHUSSSJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 3.5068

PSA 55.84

MR 107.627

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.78678

PM7_Total_Energy_ev -4406.21298

PM7_Electronic_Energy_ev -35169.12954

PM7_Dipole_Debye 6.05809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.95

PM7_LUMO_Energy_ev -0.79

PM7_COSMO_Area_square_ang 393.3

PM7_COSMO_Volue_cubic_ang 454.51

PM7_Electron_Affinity_ev 0.79

PM7_Ionization_Energy_ev 8.95

PM7_Energy_Gap_ev 8.16

PM7_Global_Hardness_ev 4.08

PM7_Global_Softness_ev 0.24509803921568626

PM7_Chemical_Potential_ev -4.87

PM7_Electronigativity_ev 4.87

PM7_Back_Donation_Energy_ev -1.02

PM7_Electrophilicity_ev 2.9064828431372547

OPENEYE_Name methyl 2-[4-[2-(1-piperidyl)ethoxy]benzoyl]benzoate

SMILES c1ccc(c(c1)C(=O)c2ccc(cc2)OCCN3CCCCC3)C(=O)OC

Canonical_SMILES COC(=O)c1ccccc1C(=O)c1ccc(cc1)OCCN1CCCCC1

InChI 1/C22H25NO4/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-16H2,1H3

InChI_3D 1S/C22H25NO4/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-16H2,1H3

AuxInfo 1/0/N:20,15,1,2,16,17,3,4,5,6,7,8,18,19,21,22,9,12,10,11,13,14,23,24,25,27,26/E:(5,6)(9,10)(11,12)(13,14)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3;d4s10;s7d8;s9s10;s11;;s15;s15;s16;s17;;;s21;s18s19s21;d13;d14;s12s22;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:5.8517,5.3853,0;6.7207,5.8803,0;4.9857,5.8854,0;6.7236,6.8855,0;2.61,5.5156,0;1.7425,7.0181,0;1.7395,5.013,0;.872,6.5155,0;2.6071,6.5156,0;4.9887,6.8906,0;5.8576,7.3957,0;.866,5.5104,0;4.1226,7.3906,0;5.8606,8.3957,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.731,9.8932,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;4.1226,8.3906,0;4.996,8.8983,0;0,5.0104,0;6.7281,8.8932,0;5.8502,4.8854,0;7.1526,5.6284,0;4.5523,5.6361,0;7.1581,7.1329,0;3.0434,5.2662,0;1.7432,7.5181,0;1.7409,4.513,0;.4397,6.7668,0;.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;7.231,9.8917,0;6.231,9.8946,0;6.7325,10.3932,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;

Duplicates DB15947_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15947_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15947_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15947_p0.sdf

Formula	C₂₂H₂₅NO₄
MW	367.44
InChIKey	NZHMAQSCHUSSSJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	3.5068
PSA	55.84
MR	107.627
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.78678
PM7_Total_Energy_ev	-4406.21298
PM7_Electronic_Energy_ev	-35169.12954
PM7_Dipole_Debye	6.05809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.95
PM7_LUMO_Energy_ev	-0.79
PM7_COSMO_Area_square_ang	393.3
PM7_COSMO_Volue_cubic_ang	454.51
PM7_Electron_Affinity_ev	0.79
PM7_Ionization_Energy_ev	8.95
PM7_Energy_Gap_ev	8.16
PM7_Global_Hardness_ev	4.08
PM7_Global_Softness_ev	0.24509803921568626
PM7_Chemical_Potential_ev	-4.87
PM7_Electronigativity_ev	4.87
PM7_Back_Donation_Energy_ev	-1.02
PM7_Electrophilicity_ev	2.9064828431372547
OPENEYE_Name	methyl 2-[4-[2-(1-piperidyl)ethoxy]benzoyl]benzoate
SMILES	c1ccc(c(c1)C(=O)c2ccc(cc2)OCCN3CCCCC3)C(=O)OC
Canonical_SMILES	COC(=O)c1ccccc1C(=O)c1ccc(cc1)OCCN1CCCCC1
InChI	1/C22H25NO4/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-16H2,1H3
InChI_3D	1S/C22H25NO4/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-16H2,1H3
AuxInfo	1/0/N:20,15,1,2,16,17,3,4,5,6,7,8,18,19,21,22,9,12,10,11,13,14,23,24,25,27,26/E:(5,6)(9,10)(11,12)(13,14)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3;d4s10;s7d8;s9s10;s11;;s15;s15;s16;s17;;;s21;s18s19s21;d13;d14;s12s22;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:5.8517,5.3853,0;6.7207,5.8803,0;4.9857,5.8854,0;6.7236,6.8855,0;2.61,5.5156,0;1.7425,7.0181,0;1.7395,5.013,0;.872,6.5155,0;2.6071,6.5156,0;4.9887,6.8906,0;5.8576,7.3957,0;.866,5.5104,0;4.1226,7.3906,0;5.8606,8.3957,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.731,9.8932,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;4.1226,8.3906,0;4.996,8.8983,0;0,5.0104,0;6.7281,8.8932,0;5.8502,4.8854,0;7.1526,5.6284,0;4.5523,5.6361,0;7.1581,7.1329,0;3.0434,5.2662,0;1.7432,7.5181,0;1.7409,4.513,0;.4397,6.7668,0;.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;7.231,9.8917,0;6.231,9.8946,0;6.7325,10.3932,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;
Duplicates	DB15947_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15947_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15947_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15947_p0.sdf