CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101854 (1993)

Formula C₂₃H₃₄N₂O₄

MW 402.53

InChIKey BVJVNUGVSGQKQC-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 4.3761

PSA 75.71

MR 118.152

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.06302

PM7_Total_Energy_ev -4839.35021

PM7_Electronic_Energy_ev -43146.93692

PM7_Dipole_Debye 2.54086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.208

PM7_LUMO_Energy_ev -0.72

PM7_COSMO_Area_square_ang 443.9

PM7_COSMO_Volue_cubic_ang 521.12

PM7_Electron_Affinity_ev 0.72

PM7_Ionization_Energy_ev 9.208

PM7_Energy_Gap_ev 8.488

PM7_Global_Hardness_ev 4.244

PM7_Global_Softness_ev 0.235626767200754

PM7_Chemical_Potential_ev -4.964

PM7_Electronigativity_ev 4.964

PM7_Back_Donation_Energy_ev -1.061

PM7_Electrophilicity_ev 2.9030744580584353

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S})-1-(4-benzoylpiperidine-1-carbonyl)-3-methyl-butyl]carbamate

SMILES c1ccc(cc1)C(=O)C2CCN(CC2)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C

Canonical_SMILES CC(C[C@@H](C(=O)N1CC[C@H](CC1)C(=O)c1ccccc1)NC(=O)OC(C)(C)C)C

InChI 1/C23H34N2O4/c1-16(2)15-19(24-22(28)29-23(3,4)5)21(27)25-13-11-18(12-14-25)20(26)17-9-7-6-8-10-17/h6-10,16,18-19H,11-15H2,1-5H3,(H,24,28)/f/h24H

InChI_3D 1S/C23H34N2O4/c1-16(2)15-19(24-22(28)29-23(3,4)5)21(27)25-13-11-18(12-14-25)20(26)17-9-7-6-8-10-17/h6-10,16,18-19H,11-15H2,1-5H3,(H,24,28)/t19-/m0/s1

AuxInfo 1/1/N:15,16,17,18,19,1,2,3,4,5,10,11,12,13,20,22,6,14,21,7,8,9,23,25,24,26,27,28,29/E:(1,2)(3,4,5)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;;s10;s11;s7s10s11;;;;;;;s8s20;s15s16s20;s17s18s19;s8s12s13;s9s21;d7;d8;d9;s9s23;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s25;/rC:.0912,-4.1695,0;-.5531,-3.4047,0;1.0767,-3.9997,0;-.2083,-2.4604,0;1.4214,-3.0554,0;.7807,-2.281,0;1.1236,-1.3417,0;0,3.0104,0;.634,4.3764,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.0981,3.6444,0;-3.4641,5.0104,0;3.134,5.2425,0;2.134,4.2425,0;2.134,6.2425,0;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;2.134,5.2425,0;0,2.0104,0;-.366,4.3764,0;2.1086,-1.169,0;.866,3.5104,0;1.134,3.5104,0;1.134,5.2425,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-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;-.321,-.3833,0;-2.6651,3.3944,0;-3.5311,3.8944,0;-3.3481,3.2114,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-3.8971,5.2604,0;3.134,4.7425,0;3.134,5.7425,0;3.634,5.2425,0;1.634,4.2425,0;2.634,4.2425,0;2.134,3.7425,0;1.634,6.2425,0;2.634,6.2425,0;2.134,6.7425,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-1.116,3.0774,0;-2.3481,4.9434,0;-.616,4.8094,0;

Duplicates CHEMBL101854

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101854.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101854.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101854.sdf

Formula	C₂₃H₃₄N₂O₄
MW	402.53
InChIKey	BVJVNUGVSGQKQC-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	4.3761
PSA	75.71
MR	118.152
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.06302
PM7_Total_Energy_ev	-4839.35021
PM7_Electronic_Energy_ev	-43146.93692
PM7_Dipole_Debye	2.54086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.208
PM7_LUMO_Energy_ev	-0.72
PM7_COSMO_Area_square_ang	443.9
PM7_COSMO_Volue_cubic_ang	521.12
PM7_Electron_Affinity_ev	0.72
PM7_Ionization_Energy_ev	9.208
PM7_Energy_Gap_ev	8.488
PM7_Global_Hardness_ev	4.244
PM7_Global_Softness_ev	0.235626767200754
PM7_Chemical_Potential_ev	-4.964
PM7_Electronigativity_ev	4.964
PM7_Back_Donation_Energy_ev	-1.061
PM7_Electrophilicity_ev	2.9030744580584353
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S})-1-(4-benzoylpiperidine-1-carbonyl)-3-methyl-butyl]carbamate
SMILES	c1ccc(cc1)C(=O)C2CCN(CC2)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N1CC[C@H](CC1)C(=O)c1ccccc1)NC(=O)OC(C)(C)C)C
InChI	1/C23H34N2O4/c1-16(2)15-19(24-22(28)29-23(3,4)5)21(27)25-13-11-18(12-14-25)20(26)17-9-7-6-8-10-17/h6-10,16,18-19H,11-15H2,1-5H3,(H,24,28)/f/h24H
InChI_3D	1S/C23H34N2O4/c1-16(2)15-19(24-22(28)29-23(3,4)5)21(27)25-13-11-18(12-14-25)20(26)17-9-7-6-8-10-17/h6-10,16,18-19H,11-15H2,1-5H3,(H,24,28)/t19-/m0/s1
AuxInfo	1/1/N:15,16,17,18,19,1,2,3,4,5,10,11,12,13,20,22,6,14,21,7,8,9,23,25,24,26,27,28,29/E:(1,2)(3,4,5)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;;s10;s11;s7s10s11;;;;;;;s8s20;s15s16s20;s17s18s19;s8s12s13;s9s21;d7;d8;d9;s9s23;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s25;/rC:.0912,-4.1695,0;-.5531,-3.4047,0;1.0767,-3.9997,0;-.2083,-2.4604,0;1.4214,-3.0554,0;.7807,-2.281,0;1.1236,-1.3417,0;0,3.0104,0;.634,4.3764,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.0981,3.6444,0;-3.4641,5.0104,0;3.134,5.2425,0;2.134,4.2425,0;2.134,6.2425,0;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;2.134,5.2425,0;0,2.0104,0;-.366,4.3764,0;2.1086,-1.169,0;.866,3.5104,0;1.134,3.5104,0;1.134,5.2425,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-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;-.321,-.3833,0;-2.6651,3.3944,0;-3.5311,3.8944,0;-3.3481,3.2114,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-3.8971,5.2604,0;3.134,4.7425,0;3.134,5.7425,0;3.634,5.2425,0;1.634,4.2425,0;2.634,4.2425,0;2.134,3.7425,0;1.634,6.2425,0;2.634,6.2425,0;2.134,6.7425,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-1.116,3.0774,0;-2.3481,4.9434,0;-.616,4.8094,0;
Duplicates	CHEMBL101854
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101854.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101854.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101854.sdf