CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103811_s0 (3924)

Formula C₁₇H₂₄N₂O₄

MW 320.39

InChIKey PACWZFBTGZMDLF-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 2.9906

PSA 78.87

MR 91.931

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.73736

PM7_Total_Energy_ev -3966.76001

PM7_Electronic_Energy_ev -28698.02698

PM7_Dipole_Debye 6.13332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.926

PM7_LUMO_Energy_ev -0.338

PM7_COSMO_Area_square_ang 362.06

PM7_COSMO_Volue_cubic_ang 389.39

PM7_Electron_Affinity_ev 0.338

PM7_Ionization_Energy_ev 8.926

PM7_Energy_Gap_ev 8.588

PM7_Global_Hardness_ev 4.294

PM7_Global_Softness_ev 0.2328830926874709

PM7_Chemical_Potential_ev -4.632

PM7_Electronigativity_ev 4.632

PM7_Back_Donation_Energy_ev -1.0735

PM7_Electrophilicity_ev 2.498302748020494

OPENEYE_Name butyl 4-[[(2~{S})-2-hydroxypiperidine-1-carbonyl]amino]benzoate

SMILES c1cc(ccc1C(=O)OCCCC)NC(=O)N2CCCCC2O

Canonical_SMILES CCCCOC(=O)c1ccc(cc1)NC(=O)N1CCCC[C@@H]1O

InChI 1/C17H24N2O4/c1-2-3-12-23-16(21)13-7-9-14(10-8-13)18-17(22)19-11-5-4-6-15(19)20/h7-10,15,20H,2-6,11-12H2,1H3,(H,18,22)/f/h18H

InChI_3D 1S/C17H24N2O4/c1-2-3-12-23-16(21)13-7-9-14(10-8-13)18-17(22)19-11-5-4-6-15(19)20/h7-10,15,20H,2-6,11-12H2,1H3,(H,18,22)/t15-/m0/s1

AuxInfo 1/1/N:14,15,16,9,10,11,1,2,3,4,12,17,5,6,13,7,8,19,18,22,20,21,23/E:(7,8)(9,10)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;s9;s10;s11;;s14;s15;s16;s8s12s13;s6s8;d7;d8;s13;s7s17;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s22;/rC:.0015,6.0233,0;-1.7335,6.0233,0;.0015,5.0181,0;-1.7335,5.0181,0;-.866,6.5208,0;-.866,4.5104,0;-.866,7.5208,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7321,12.0208,0;-1.7321,11.0208,0;-1.7321,10.0208,0;-1.7321,9.0208,0;0,2.0104,0;-.866,3.5104,0;0,8.0208,0;.866,3.5104,0;1.2132,2.441,0;-1.7321,8.0208,0;.4341,6.2739,0;-2.1662,6.2739,0;.4352,4.7694,0;-2.1673,4.7694,0;.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;1.3597,1.4149,0;-1.2321,12.0208,0;-2.2321,12.0208,0;-1.7321,12.5208,0;-2.2321,11.0208,0;-1.2321,11.0208,0;-1.2321,10.0208,0;-2.2321,10.0208,0;-1.2321,9.0208,0;-2.2321,9.0208,0;-1.299,3.2604,0;1.706,2.5259,0;

Duplicates CHEMBL103811_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103811_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103811_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103811_s0.sdf

Formula	C₁₇H₂₄N₂O₄
MW	320.39
InChIKey	PACWZFBTGZMDLF-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	2.9906
PSA	78.87
MR	91.931
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.73736
PM7_Total_Energy_ev	-3966.76001
PM7_Electronic_Energy_ev	-28698.02698
PM7_Dipole_Debye	6.13332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.926
PM7_LUMO_Energy_ev	-0.338
PM7_COSMO_Area_square_ang	362.06
PM7_COSMO_Volue_cubic_ang	389.39
PM7_Electron_Affinity_ev	0.338
PM7_Ionization_Energy_ev	8.926
PM7_Energy_Gap_ev	8.588
PM7_Global_Hardness_ev	4.294
PM7_Global_Softness_ev	0.2328830926874709
PM7_Chemical_Potential_ev	-4.632
PM7_Electronigativity_ev	4.632
PM7_Back_Donation_Energy_ev	-1.0735
PM7_Electrophilicity_ev	2.498302748020494
OPENEYE_Name	butyl 4-[[(2~{S})-2-hydroxypiperidine-1-carbonyl]amino]benzoate
SMILES	c1cc(ccc1C(=O)OCCCC)NC(=O)N2CCCCC2O
Canonical_SMILES	CCCCOC(=O)c1ccc(cc1)NC(=O)N1CCCC[C@@H]1O
InChI	1/C17H24N2O4/c1-2-3-12-23-16(21)13-7-9-14(10-8-13)18-17(22)19-11-5-4-6-15(19)20/h7-10,15,20H,2-6,11-12H2,1H3,(H,18,22)/f/h18H
InChI_3D	1S/C17H24N2O4/c1-2-3-12-23-16(21)13-7-9-14(10-8-13)18-17(22)19-11-5-4-6-15(19)20/h7-10,15,20H,2-6,11-12H2,1H3,(H,18,22)/t15-/m0/s1
AuxInfo	1/1/N:14,15,16,9,10,11,1,2,3,4,12,17,5,6,13,7,8,19,18,22,20,21,23/E:(7,8)(9,10)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;s9;s10;s11;;s14;s15;s16;s8s12s13;s6s8;d7;d8;s13;s7s17;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s22;/rC:.0015,6.0233,0;-1.7335,6.0233,0;.0015,5.0181,0;-1.7335,5.0181,0;-.866,6.5208,0;-.866,4.5104,0;-.866,7.5208,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7321,12.0208,0;-1.7321,11.0208,0;-1.7321,10.0208,0;-1.7321,9.0208,0;0,2.0104,0;-.866,3.5104,0;0,8.0208,0;.866,3.5104,0;1.2132,2.441,0;-1.7321,8.0208,0;.4341,6.2739,0;-2.1662,6.2739,0;.4352,4.7694,0;-2.1673,4.7694,0;.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;1.3597,1.4149,0;-1.2321,12.0208,0;-2.2321,12.0208,0;-1.7321,12.5208,0;-2.2321,11.0208,0;-1.2321,11.0208,0;-1.2321,10.0208,0;-2.2321,10.0208,0;-1.2321,9.0208,0;-2.2321,9.0208,0;-1.299,3.2604,0;1.706,2.5259,0;
Duplicates	CHEMBL103811_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103811_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103811_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103811_s0.sdf