CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111349_s0 (12351)

Formula C₂₉H₃₇NO₄

MW 463.62

InChIKey KGUKMYHGXSASDG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

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 1

XLogP3 0

XLogP 6.04

logP 5.098

PSA 63.68

MR 138.929

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.57036

PM7_Total_Energy_ev -5429.66029

PM7_Electronic_Energy_ev -54589.24785

PM7_Dipole_Debye 4.64996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.347

PM7_LUMO_Energy_ev -0.019

PM7_COSMO_Area_square_ang 470.52

PM7_COSMO_Volue_cubic_ang 618.64

PM7_Electron_Affinity_ev 0.019

PM7_Ionization_Energy_ev 9.347

PM7_Energy_Gap_ev 9.328

PM7_Global_Hardness_ev 4.664

PM7_Global_Softness_ev 0.2144082332761578

PM7_Chemical_Potential_ev -4.683

PM7_Electronigativity_ev 4.683

PM7_Back_Donation_Energy_ev -1.166

PM7_Electrophilicity_ev 2.3510387006861064

OPENEYE_Name [(1~{R})-1-benzyl-3-phenyl-propyl] (2~{S})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate

SMILES c1ccc(cc1)CCC(Cc2ccccc2)OC(=O)C3CCCCN3C(=O)C(=O)C(C)(C)CC

Canonical_SMILES CCC(C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](Cc1ccccc1)CCc1ccccc1)(C)C

InChI 1/C29H37NO4/c1-4-29(2,3)26(31)27(32)30-20-12-11-17-25(30)28(33)34-24(21-23-15-9-6-10-16-23)19-18-22-13-7-5-8-14-22/h5-10,13-16,24-25H,4,11-12,17-21H2,1-3H3

InChI_3D 1S/C29H37NO4/c1-4-29(2,3)26(31)27(32)30-20-12-11-17-25(30)28(33)34-24(21-23-15-9-6-10-16-23)19-18-22-13-7-5-8-14-22/h5-10,13-16,24-25H,4,11-12,17-21H2,1-3H3/t24-,25+/m1/s1

AuxInfo 1/0/N:21,22,23,26,1,2,3,4,5,6,16,17,7,8,9,10,18,24,27,19,25,11,12,28,20,13,14,15,29,30,31,32,33,34/E:(2,3)(7,8)(9,10)(13,14)(15,16)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;;;s16;s16;s17;s15s18;;;;s11;s12;s21;s24;s25s27;s13s22s23s26;s14s19s20;d13;d14;d15;s15s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:5.0988,6.7172,0;8.1672,1.0805,0;4.1574,6.3797,0;5.8655,6.0751,0;7.8297,2.0218,0;7.5251,.3138,0;3.9809,5.3901,0;5.689,5.0855,0;6.8401,2.1983,0;6.5355,.4903,0;4.7458,4.738,0;6.188,1.4334,0;-.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;4.5702,3.7535,0;5.2035,1.609,0;-.866,6.2604,0;4.3947,2.7691,0;4.2191,1.7846,0;-.866,5.2604,0;0,2.0104,0;-1.7321,3.7604,0;.866,4.2604,0;2.9305,.2551,0;3.2346,1.9602,0;5.1866,7.2094,0;8.6594,.9927,0;3.7755,6.7024,0;6.3354,6.2459,0;8.1524,2.4038,0;7.6958,-.1562,0;3.5103,5.2214,0;6.0723,4.7645,0;6.6714,2.669,0;6.2145,.1069,0;.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;4.078,3.8413,0;5.0625,3.6658,0;5.2913,2.1013,0;5.1157,1.1168,0;-.366,6.2604,0;-1.366,6.2604,0;3.9024,2.8569,0;4.8869,2.6813,0;4.1313,1.2924,0;

Duplicates CHEMBL111349_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111349_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111349_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111349_s0.sdf

Formula	C₂₉H₃₇NO₄
MW	463.62
InChIKey	KGUKMYHGXSASDG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
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	1
XLogP3	0
XLogP	6.04
logP	5.098
PSA	63.68
MR	138.929
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.57036
PM7_Total_Energy_ev	-5429.66029
PM7_Electronic_Energy_ev	-54589.24785
PM7_Dipole_Debye	4.64996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.347
PM7_LUMO_Energy_ev	-0.019
PM7_COSMO_Area_square_ang	470.52
PM7_COSMO_Volue_cubic_ang	618.64
PM7_Electron_Affinity_ev	0.019
PM7_Ionization_Energy_ev	9.347
PM7_Energy_Gap_ev	9.328
PM7_Global_Hardness_ev	4.664
PM7_Global_Softness_ev	0.2144082332761578
PM7_Chemical_Potential_ev	-4.683
PM7_Electronigativity_ev	4.683
PM7_Back_Donation_Energy_ev	-1.166
PM7_Electrophilicity_ev	2.3510387006861064
OPENEYE_Name	[(1~{R})-1-benzyl-3-phenyl-propyl] (2~{S})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate
SMILES	c1ccc(cc1)CCC(Cc2ccccc2)OC(=O)C3CCCCN3C(=O)C(=O)C(C)(C)CC
Canonical_SMILES	CCC(C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](Cc1ccccc1)CCc1ccccc1)(C)C
InChI	1/C29H37NO4/c1-4-29(2,3)26(31)27(32)30-20-12-11-17-25(30)28(33)34-24(21-23-15-9-6-10-16-23)19-18-22-13-7-5-8-14-22/h5-10,13-16,24-25H,4,11-12,17-21H2,1-3H3
InChI_3D	1S/C29H37NO4/c1-4-29(2,3)26(31)27(32)30-20-12-11-17-25(30)28(33)34-24(21-23-15-9-6-10-16-23)19-18-22-13-7-5-8-14-22/h5-10,13-16,24-25H,4,11-12,17-21H2,1-3H3/t24-,25+/m1/s1
AuxInfo	1/0/N:21,22,23,26,1,2,3,4,5,6,16,17,7,8,9,10,18,24,27,19,25,11,12,28,20,13,14,15,29,30,31,32,33,34/E:(2,3)(7,8)(9,10)(13,14)(15,16)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;;;s16;s16;s17;s15s18;;;;s11;s12;s21;s24;s25s27;s13s22s23s26;s14s19s20;d13;d14;d15;s15s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:5.0988,6.7172,0;8.1672,1.0805,0;4.1574,6.3797,0;5.8655,6.0751,0;7.8297,2.0218,0;7.5251,.3138,0;3.9809,5.3901,0;5.689,5.0855,0;6.8401,2.1983,0;6.5355,.4903,0;4.7458,4.738,0;6.188,1.4334,0;-.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;4.5702,3.7535,0;5.2035,1.609,0;-.866,6.2604,0;4.3947,2.7691,0;4.2191,1.7846,0;-.866,5.2604,0;0,2.0104,0;-1.7321,3.7604,0;.866,4.2604,0;2.9305,.2551,0;3.2346,1.9602,0;5.1866,7.2094,0;8.6594,.9927,0;3.7755,6.7024,0;6.3354,6.2459,0;8.1524,2.4038,0;7.6958,-.1562,0;3.5103,5.2214,0;6.0723,4.7645,0;6.6714,2.669,0;6.2145,.1069,0;.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;4.078,3.8413,0;5.0625,3.6658,0;5.2913,2.1013,0;5.1157,1.1168,0;-.366,6.2604,0;-1.366,6.2604,0;3.9024,2.8569,0;4.8869,2.6813,0;4.1313,1.2924,0;
Duplicates	CHEMBL111349_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111349_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111349_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111349_s0.sdf