CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199579_s0 (2542558)

Formula C₂₃H₃₅NO₄

MW 389.53

InChIKey BNJVMTQCCFOORA-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.24

logP 5.087

PSA 55.84

MR 116.014

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.81079

PM7_Total_Energy_ev -4666.65761

PM7_Electronic_Energy_ev -43636.51049

PM7_Dipole_Debye 3.23809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.167

PM7_LUMO_Energy_ev 0.153

PM7_COSMO_Area_square_ang 419.87

PM7_COSMO_Volue_cubic_ang 527.48

PM7_Electron_Affinity_ev -0.153

PM7_Ionization_Energy_ev 9.167

PM7_Energy_Gap_ev 9.32

PM7_Global_Hardness_ev 4.66

PM7_Global_Softness_ev 0.2145922746781116

PM7_Chemical_Potential_ev -4.507

PM7_Electronigativity_ev 4.507

PM7_Back_Donation_Energy_ev -1.165

PM7_Electrophilicity_ev 2.17951169527897

OPENEYE_Name ~{O}1-~{tert}-butyl ~{O}3-ethyl (2~{R},3~{S},4~{R})-2-butyl-4-phenyl-piperidine-1,3-dicarboxylate

SMILES c1ccc(cc1)C2CCN(C(C2C(=O)OCC)CCCC)C(=O)OC(C)(C)C

Canonical_SMILES CCCC[C@@H]1[C@@H](C(=O)OCC)[C@@H](CCN1C(=O)OC(C)(C)C)c1ccccc1

InChI 1/C23H35NO4/c1-6-8-14-19-20(21(25)27-7-2)18(17-12-10-9-11-13-17)15-16-24(19)22(26)28-23(3,4)5/h9-13,18-20H,6-8,14-16H2,1-5H3

InChI_3D 1S/C23H35NO4/c1-6-8-14-19-20(21(25)27-7-2)18(17-12-10-9-11-13-17)15-16-24(19)22(26)28-23(3,4)5/h9-13,18-20H,6-8,14-16H2,1-5H3/t18-,19+,20-/m0/s1

AuxInfo 1/0/N:14,15,16,17,18,20,22,21,1,2,3,4,5,19,9,10,6,11,13,12,7,8,23,24,25,26,27,28/E:(3,4,5)(10,11)(12,13)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s6s9;s7s11;s12;;;;;;s13;s14;s19s20;s15;s16s17s18;s8s10s13;d7;d8;s7s22;s8s23;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-2.4144,-2.883,0;-2.76,-1.9446,0;-1.4299,-3.0585,0;-2.1146,-1.1739,0;-.7845,-2.2879,0;-1.1236,-1.3417,0;2.5912,.7997,0;0,3.0104,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;2.5096,5.9598,0;3.7464,2.8967,0;-.866,5.5104,0;.134,4.5104,0;-1.866,4.5104,0;1.4725,3.1448,0;2.1639,5.0215,0;1.8182,4.0831,0;3.9191,1.9118,0;-.866,4.5104,0;0,2.0104,0;3.2333,.0331,0;.866,3.5104,0;2.9341,1.7391,0;-.866,3.5104,0;-2.7354,-3.2663,0;-3.2526,-1.8589,0;-1.2591,-3.5285,0;-2.2875,-.7048,0;-.2922,-2.3757,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.0405,6.1327,0;2.9788,5.787,0;2.6825,6.429,0;4.2389,2.9831,0;3.2539,2.8104,0;3.6601,3.3892,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;.134,5.0104,0;.634,4.5104,0;.134,4.0104,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;1.0033,3.3177,0;1.9417,2.9719,0;2.6331,4.8486,0;1.6948,5.1943,0;1.349,4.256,0;2.2874,3.9103,0;4.0055,1.4193,0;4.4116,1.9981,0;

Duplicates CHEMBL5199579_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199579_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199579_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199579_s0.sdf

Formula	C₂₃H₃₅NO₄
MW	389.53
InChIKey	BNJVMTQCCFOORA-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.24
logP	5.087
PSA	55.84
MR	116.014
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.81079
PM7_Total_Energy_ev	-4666.65761
PM7_Electronic_Energy_ev	-43636.51049
PM7_Dipole_Debye	3.23809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.167
PM7_LUMO_Energy_ev	0.153
PM7_COSMO_Area_square_ang	419.87
PM7_COSMO_Volue_cubic_ang	527.48
PM7_Electron_Affinity_ev	-0.153
PM7_Ionization_Energy_ev	9.167
PM7_Energy_Gap_ev	9.32
PM7_Global_Hardness_ev	4.66
PM7_Global_Softness_ev	0.2145922746781116
PM7_Chemical_Potential_ev	-4.507
PM7_Electronigativity_ev	4.507
PM7_Back_Donation_Energy_ev	-1.165
PM7_Electrophilicity_ev	2.17951169527897
OPENEYE_Name	~{O}1-~{tert}-butyl ~{O}3-ethyl (2~{R},3~{S},4~{R})-2-butyl-4-phenyl-piperidine-1,3-dicarboxylate
SMILES	c1ccc(cc1)C2CCN(C(C2C(=O)OCC)CCCC)C(=O)OC(C)(C)C
Canonical_SMILES	CCCC[C@@H]1[C@@H](C(=O)OCC)[C@@H](CCN1C(=O)OC(C)(C)C)c1ccccc1
InChI	1/C23H35NO4/c1-6-8-14-19-20(21(25)27-7-2)18(17-12-10-9-11-13-17)15-16-24(19)22(26)28-23(3,4)5/h9-13,18-20H,6-8,14-16H2,1-5H3
InChI_3D	1S/C23H35NO4/c1-6-8-14-19-20(21(25)27-7-2)18(17-12-10-9-11-13-17)15-16-24(19)22(26)28-23(3,4)5/h9-13,18-20H,6-8,14-16H2,1-5H3/t18-,19+,20-/m0/s1
AuxInfo	1/0/N:14,15,16,17,18,20,22,21,1,2,3,4,5,19,9,10,6,11,13,12,7,8,23,24,25,26,27,28/E:(3,4,5)(10,11)(12,13)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s6s9;s7s11;s12;;;;;;s13;s14;s19s20;s15;s16s17s18;s8s10s13;d7;d8;s7s22;s8s23;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-2.4144,-2.883,0;-2.76,-1.9446,0;-1.4299,-3.0585,0;-2.1146,-1.1739,0;-.7845,-2.2879,0;-1.1236,-1.3417,0;2.5912,.7997,0;0,3.0104,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;2.5096,5.9598,0;3.7464,2.8967,0;-.866,5.5104,0;.134,4.5104,0;-1.866,4.5104,0;1.4725,3.1448,0;2.1639,5.0215,0;1.8182,4.0831,0;3.9191,1.9118,0;-.866,4.5104,0;0,2.0104,0;3.2333,.0331,0;.866,3.5104,0;2.9341,1.7391,0;-.866,3.5104,0;-2.7354,-3.2663,0;-3.2526,-1.8589,0;-1.2591,-3.5285,0;-2.2875,-.7048,0;-.2922,-2.3757,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.0405,6.1327,0;2.9788,5.787,0;2.6825,6.429,0;4.2389,2.9831,0;3.2539,2.8104,0;3.6601,3.3892,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;.134,5.0104,0;.634,4.5104,0;.134,4.0104,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;1.0033,3.3177,0;1.9417,2.9719,0;2.6331,4.8486,0;1.6948,5.1943,0;1.349,4.256,0;2.2874,3.9103,0;4.0055,1.4193,0;4.4116,1.9981,0;
Duplicates	CHEMBL5199579_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199579_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199579_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199579_s0.sdf