CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108450_s0 (9040)

Formula C₂₄H₂₉NO₄

MW 395.5

InChIKey ZBBHEAVESUUDTN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.6

logP 4.2073

PSA 63.68

MR 117.527

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.00424

PM7_Total_Energy_ev -4707.06657

PM7_Electronic_Energy_ev -42114.41638

PM7_Dipole_Debye 4.65937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 409.81

PM7_COSMO_Volue_cubic_ang 505.27

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 7.86

PM7_Global_Hardness_ev 3.93

PM7_Global_Softness_ev 0.2544529262086514

PM7_Chemical_Potential_ev -4.833

PM7_Electronigativity_ev 4.833

PM7_Back_Donation_Energy_ev -0.9825

PM7_Electrophilicity_ev 2.971741603053435

OPENEYE_Name 1-naphthylmethyl (2~{R})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate

SMILES c1ccc2c(c1)cccc2COC(=O)C3CCCCN3C(=O)C(=O)C(C)(C)CC

Canonical_SMILES CCC(C(=O)C(=O)N1CCCC[C@@H]1C(=O)OCc1cccc2c1cccc2)(C)C

InChI 1/C24H29NO4/c1-4-24(2,3)21(26)22(27)25-15-8-7-14-20(25)23(28)29-16-18-12-9-11-17-10-5-6-13-19(17)18/h5-6,9-13,20H,4,7-8,14-16H2,1-3H3

InChI_3D 1S/C24H29NO4/c1-4-24(2,3)21(26)22(27)25-15-8-7-14-20(25)23(28)29-16-18-12-9-11-17-10-5-6-13-19(17)18/h5-6,9-13,20H,4,7-8,14-16H2,1-3H3/t20-/m1/s1

AuxInfo 1/0/N:19,20,21,23,1,2,14,15,3,4,6,7,5,16,17,22,8,10,9,18,11,12,13,24,25,26,27,28,29/E:(2,3)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;s11;;;s14;s14;s15;s13s16;;;;s10;s19;s11s20s21s23;s12s17s18;d11;d12;d13;s13s22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:5.924,-2.9252,0;4.9344,-2.746,0;6.5411,.4944,0;6.5685,-2.1599,0;4.5894,-1.8015,0;6.879,-.452,0;5.5513,.6723,0;6.2336,-1.2159,0;5.2438,-1.038,0;4.8994,-.0961,0;-.866,4.2604,0;0,3.7604,0;2.5903,1.1954,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,7.2604,0;-1.866,5.2604,0;.134,5.2604,0;3.9149,.0795,0;-.866,6.2604,0;-.866,5.2604,0;0,2.0104,0;-1.7321,3.7604,0;.866,4.2604,0;3.2346,1.9602,0;2.9305,.2551,0;6.0935,-3.3956,0;4.6124,-3.1284,0;6.8643,.8759,0;7.0605,-2.2492,0;4.0974,-1.7124,0;7.371,-.5412,0;5.3823,1.1429,0;.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;-1.366,7.2604,0;-.366,7.2604,0;-.866,7.7604,0;-1.866,4.7604,0;-1.866,5.7604,0;-2.366,5.2604,0;.134,5.7604,0;.134,4.7604,0;.634,5.2604,0;4.0027,.5717,0;3.8272,-.4128,0;-.366,6.2604,0;-1.366,6.2604,0;

Duplicates CHEMBL108450_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108450_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108450_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108450_s0.sdf

Formula	C₂₄H₂₉NO₄
MW	395.5
InChIKey	ZBBHEAVESUUDTN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.6
logP	4.2073
PSA	63.68
MR	117.527
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.00424
PM7_Total_Energy_ev	-4707.06657
PM7_Electronic_Energy_ev	-42114.41638
PM7_Dipole_Debye	4.65937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	409.81
PM7_COSMO_Volue_cubic_ang	505.27
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	7.86
PM7_Global_Hardness_ev	3.93
PM7_Global_Softness_ev	0.2544529262086514
PM7_Chemical_Potential_ev	-4.833
PM7_Electronigativity_ev	4.833
PM7_Back_Donation_Energy_ev	-0.9825
PM7_Electrophilicity_ev	2.971741603053435
OPENEYE_Name	1-naphthylmethyl (2~{R})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate
SMILES	c1ccc2c(c1)cccc2COC(=O)C3CCCCN3C(=O)C(=O)C(C)(C)CC
Canonical_SMILES	CCC(C(=O)C(=O)N1CCCC[C@@H]1C(=O)OCc1cccc2c1cccc2)(C)C
InChI	1/C24H29NO4/c1-4-24(2,3)21(26)22(27)25-15-8-7-14-20(25)23(28)29-16-18-12-9-11-17-10-5-6-13-19(17)18/h5-6,9-13,20H,4,7-8,14-16H2,1-3H3
InChI_3D	1S/C24H29NO4/c1-4-24(2,3)21(26)22(27)25-15-8-7-14-20(25)23(28)29-16-18-12-9-11-17-10-5-6-13-19(17)18/h5-6,9-13,20H,4,7-8,14-16H2,1-3H3/t20-/m1/s1
AuxInfo	1/0/N:19,20,21,23,1,2,14,15,3,4,6,7,5,16,17,22,8,10,9,18,11,12,13,24,25,26,27,28,29/E:(2,3)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;s11;;;s14;s14;s15;s13s16;;;;s10;s19;s11s20s21s23;s12s17s18;d11;d12;d13;s13s22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:5.924,-2.9252,0;4.9344,-2.746,0;6.5411,.4944,0;6.5685,-2.1599,0;4.5894,-1.8015,0;6.879,-.452,0;5.5513,.6723,0;6.2336,-1.2159,0;5.2438,-1.038,0;4.8994,-.0961,0;-.866,4.2604,0;0,3.7604,0;2.5903,1.1954,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,7.2604,0;-1.866,5.2604,0;.134,5.2604,0;3.9149,.0795,0;-.866,6.2604,0;-.866,5.2604,0;0,2.0104,0;-1.7321,3.7604,0;.866,4.2604,0;3.2346,1.9602,0;2.9305,.2551,0;6.0935,-3.3956,0;4.6124,-3.1284,0;6.8643,.8759,0;7.0605,-2.2492,0;4.0974,-1.7124,0;7.371,-.5412,0;5.3823,1.1429,0;.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;-1.366,7.2604,0;-.366,7.2604,0;-.866,7.7604,0;-1.866,4.7604,0;-1.866,5.7604,0;-2.366,5.2604,0;.134,5.7604,0;.134,4.7604,0;.634,5.2604,0;4.0027,.5717,0;3.8272,-.4128,0;-.366,6.2604,0;-1.366,6.2604,0;
Duplicates	CHEMBL108450_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108450_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108450_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108450_s0.sdf