CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103480_s0 (3584)

Formula C₂₁H₂₆N₂O₃

MW 354.45

InChIKey TYYXEMCROUHDEJ-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 3.6617

PSA 78.43

MR 100.824

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.17151

PM7_Total_Energy_ev -4187.75563

PM7_Electronic_Energy_ev -35266.02389

PM7_Dipole_Debye 4.16651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.595

PM7_LUMO_Energy_ev -0.009

PM7_COSMO_Area_square_ang 368.98

PM7_COSMO_Volue_cubic_ang 453.59

PM7_Electron_Affinity_ev 0.009

PM7_Ionization_Energy_ev 9.595

PM7_Energy_Gap_ev 9.586

PM7_Global_Hardness_ev 4.793

PM7_Global_Softness_ev 0.2086375964948884

PM7_Chemical_Potential_ev -4.802

PM7_Electronigativity_ev 4.802

PM7_Back_Donation_Energy_ev -1.19825

PM7_Electrophilicity_ev 2.405508449822658

OPENEYE_Name (2~{S})-2-benzyl-3-(hydroxyamino)-2-methyl-3-oxo-~{N}-(4-phenylbutyl)propanamide

SMILES c1ccc(cc1)CCCCNC(=O)C(C(=O)NO)(C)Cc2ccccc2

Canonical_SMILES ONC(=O)[C@](C(=O)NCCCCc1ccccc1)(Cc1ccccc1)C

InChI 1/C21H26N2O3/c1-21(20(25)23-26,16-18-13-6-3-7-14-18)19(24)22-15-9-8-12-17-10-4-2-5-11-17/h2-7,10-11,13-14,26H,8-9,12,15-16H2,1H3,(H,22,24)(H,23,25)/f/h22-23H

InChI_3D 1S/C21H26N2O3/c1-21(20(25)23-26,16-18-13-6-3-7-14-18)19(24)22-15-9-8-12-17-10-4-2-5-11-17/h2-7,10-11,13-14,26H,8-9,12,15-16H2,1H3,(H,22,24)(H,23,25)/t21-/m0/s1

AuxInfo 1/1/N:15,1,2,3,4,5,6,18,19,7,8,16,9,10,20,17,11,12,13,14,21,22,23,24,25,26/E:(4,5)(6,7)(10,11)(13,14)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11;s12;s16;s18;s19;s13s14s15s17;s13s20;s14;d13;d14;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s26;/rC:;-5.5,7.8868,0;-.8675,.4975,0;.8675,.4975,0;-4.6325,7.3893,0;-6.3675,7.3893,0;-.8675,1.5027,0;.8675,1.5027,0;-4.6325,6.3841,0;-6.3675,6.3841,0;0,2.0104,0;-5.5,5.8764,0;-4.5,3.8764,0;-6.5,3.8764,0;-5.5,2.8764,0;0,3.0104,0;-5.5,4.8764,0;-1,3.0104,0;-2,3.0104,0;-3,3.0104,0;-5.5,3.8764,0;-4,3.0104,0;-7,3.0104,0;-4,4.7424,0;-7,4.7424,0;-6.5,2.1444,0;0,-.5,0;-5.5,8.3868,0;-1.3001,.2469,0;1.3001,.2469,0;-4.1999,7.64,0;-6.8002,7.64,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.1988,6.1354,0;-6.8013,6.1354,0;-5,2.8764,0;-6,2.8764,0;-5.5,2.3764,0;0,3.5104,0;.5,3.0104,0;-5,4.8764,0;-6,4.8764,0;-1,3.5104,0;-1,2.5104,0;-2,3.5104,0;-2,2.5104,0;-3,3.5104,0;-3,2.5104,0;-4.25,2.5774,0;-7.5,3.0104,0;-6.75,1.7114,0;

Duplicates CHEMBL103480_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103480_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103480_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103480_s0.sdf

Formula	C₂₁H₂₆N₂O₃
MW	354.45
InChIKey	TYYXEMCROUHDEJ-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	3.6617
PSA	78.43
MR	100.824
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.17151
PM7_Total_Energy_ev	-4187.75563
PM7_Electronic_Energy_ev	-35266.02389
PM7_Dipole_Debye	4.16651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.595
PM7_LUMO_Energy_ev	-0.009
PM7_COSMO_Area_square_ang	368.98
PM7_COSMO_Volue_cubic_ang	453.59
PM7_Electron_Affinity_ev	0.009
PM7_Ionization_Energy_ev	9.595
PM7_Energy_Gap_ev	9.586
PM7_Global_Hardness_ev	4.793
PM7_Global_Softness_ev	0.2086375964948884
PM7_Chemical_Potential_ev	-4.802
PM7_Electronigativity_ev	4.802
PM7_Back_Donation_Energy_ev	-1.19825
PM7_Electrophilicity_ev	2.405508449822658
OPENEYE_Name	(2~{S})-2-benzyl-3-(hydroxyamino)-2-methyl-3-oxo-~{N}-(4-phenylbutyl)propanamide
SMILES	c1ccc(cc1)CCCCNC(=O)C(C(=O)NO)(C)Cc2ccccc2
Canonical_SMILES	ONC(=O)[C@](C(=O)NCCCCc1ccccc1)(Cc1ccccc1)C
InChI	1/C21H26N2O3/c1-21(20(25)23-26,16-18-13-6-3-7-14-18)19(24)22-15-9-8-12-17-10-4-2-5-11-17/h2-7,10-11,13-14,26H,8-9,12,15-16H2,1H3,(H,22,24)(H,23,25)/f/h22-23H
InChI_3D	1S/C21H26N2O3/c1-21(20(25)23-26,16-18-13-6-3-7-14-18)19(24)22-15-9-8-12-17-10-4-2-5-11-17/h2-7,10-11,13-14,26H,8-9,12,15-16H2,1H3,(H,22,24)(H,23,25)/t21-/m0/s1
AuxInfo	1/1/N:15,1,2,3,4,5,6,18,19,7,8,16,9,10,20,17,11,12,13,14,21,22,23,24,25,26/E:(4,5)(6,7)(10,11)(13,14)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11;s12;s16;s18;s19;s13s14s15s17;s13s20;s14;d13;d14;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s26;/rC:;-5.5,7.8868,0;-.8675,.4975,0;.8675,.4975,0;-4.6325,7.3893,0;-6.3675,7.3893,0;-.8675,1.5027,0;.8675,1.5027,0;-4.6325,6.3841,0;-6.3675,6.3841,0;0,2.0104,0;-5.5,5.8764,0;-4.5,3.8764,0;-6.5,3.8764,0;-5.5,2.8764,0;0,3.0104,0;-5.5,4.8764,0;-1,3.0104,0;-2,3.0104,0;-3,3.0104,0;-5.5,3.8764,0;-4,3.0104,0;-7,3.0104,0;-4,4.7424,0;-7,4.7424,0;-6.5,2.1444,0;0,-.5,0;-5.5,8.3868,0;-1.3001,.2469,0;1.3001,.2469,0;-4.1999,7.64,0;-6.8002,7.64,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.1988,6.1354,0;-6.8013,6.1354,0;-5,2.8764,0;-6,2.8764,0;-5.5,2.3764,0;0,3.5104,0;.5,3.0104,0;-5,4.8764,0;-6,4.8764,0;-1,3.5104,0;-1,2.5104,0;-2,3.5104,0;-2,2.5104,0;-3,3.5104,0;-3,2.5104,0;-4.25,2.5774,0;-7.5,3.0104,0;-6.75,1.7114,0;
Duplicates	CHEMBL103480_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103480_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103480_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103480_s0.sdf