CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102873_s0 (2985)

Formula C₁₉H₂₂N₂O₃

MW 326.39

InChIKey AZWBRVJQJIHTAP-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 3

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 3.15

logP 2.8815

PSA 78.43

MR 91.2099

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.73105

PM7_Total_Energy_ev -3887.88959

PM7_Electronic_Energy_ev -31105.21362

PM7_Dipole_Debye 4.52899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.478

PM7_LUMO_Energy_ev -0.007

PM7_COSMO_Area_square_ang 334.08

PM7_COSMO_Volue_cubic_ang 415.38

PM7_Electron_Affinity_ev 0.007

PM7_Ionization_Energy_ev 9.478

PM7_Energy_Gap_ev 9.471

PM7_Global_Hardness_ev 4.7355

PM7_Global_Softness_ev 0.21117094287825997

PM7_Chemical_Potential_ev -4.7425

PM7_Electronigativity_ev 4.7425

PM7_Back_Donation_Energy_ev -1.183875

PM7_Electrophilicity_ev 2.3747551736881003

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

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

Canonical_SMILES ONC(=O)[C@](C(=O)NCCc1ccccc1)(Cc1ccccc1)C

InChI 1/C19H22N2O3/c1-19(18(23)21-24,14-16-10-6-3-7-11-16)17(22)20-13-12-15-8-4-2-5-9-15/h2-11,24H,12-14H2,1H3,(H,20,22)(H,21,23)/f/h20-21H

InChI_3D 1S/C19H22N2O3/c1-19(18(23)21-24,14-16-10-6-3-7-11-16)17(22)20-13-12-15-8-4-2-5-9-15/h2-11,24H,12-14H2,1H3,(H,20,22)(H,21,23)/t19-/m0/s1

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,8,9,10,16,18,17,11,12,13,14,19,20,21,22,23,24/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11;s12;s16;s13s14s15s17;s13s18;s14;d13;d14;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;s24;/rC:;-3.5,7.8868,0;-.8675,.4975,0;.8675,.4975,0;-2.6325,7.3893,0;-4.3675,7.3893,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6325,6.3841,0;-4.3675,6.3841,0;0,2.0104,0;-3.5,5.8764,0;-2.5,3.8764,0;-4.5,3.8764,0;-3.5,2.8764,0;0,3.0104,0;-3.5,4.8764,0;-1,3.0104,0;-3.5,3.8764,0;-2,3.0104,0;-5,3.0104,0;-2,4.7425,0;-5,4.7425,0;-4.5,2.1444,0;0,-.5,0;-3.5,8.3868,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1999,7.64,0;-4.8002,7.64,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1988,6.1354,0;-4.8012,6.1354,0;-3,2.8764,0;-4,2.8764,0;-3.5,2.3764,0;0,3.5104,0;.5,3.0104,0;-3,4.8764,0;-4,4.8764,0;-1,3.5104,0;-1,2.5104,0;-2.25,2.5774,0;-5.5,3.0104,0;-4.75,1.7114,0;

Duplicates CHEMBL102873_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102873_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102873_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102873_s0.sdf

Formula	C₁₉H₂₂N₂O₃
MW	326.39
InChIKey	AZWBRVJQJIHTAP-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	3
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	3.15
logP	2.8815
PSA	78.43
MR	91.2099
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.73105
PM7_Total_Energy_ev	-3887.88959
PM7_Electronic_Energy_ev	-31105.21362
PM7_Dipole_Debye	4.52899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.478
PM7_LUMO_Energy_ev	-0.007
PM7_COSMO_Area_square_ang	334.08
PM7_COSMO_Volue_cubic_ang	415.38
PM7_Electron_Affinity_ev	0.007
PM7_Ionization_Energy_ev	9.478
PM7_Energy_Gap_ev	9.471
PM7_Global_Hardness_ev	4.7355
PM7_Global_Softness_ev	0.21117094287825997
PM7_Chemical_Potential_ev	-4.7425
PM7_Electronigativity_ev	4.7425
PM7_Back_Donation_Energy_ev	-1.183875
PM7_Electrophilicity_ev	2.3747551736881003
OPENEYE_Name	(2~{S})-2-benzyl-3-(hydroxyamino)-2-methyl-3-oxo-~{N}-(2-phenylethyl)propanamide
SMILES	c1ccc(cc1)CCNC(=O)C(C(=O)NO)(C)Cc2ccccc2
Canonical_SMILES	ONC(=O)[C@](C(=O)NCCc1ccccc1)(Cc1ccccc1)C
InChI	1/C19H22N2O3/c1-19(18(23)21-24,14-16-10-6-3-7-11-16)17(22)20-13-12-15-8-4-2-5-9-15/h2-11,24H,12-14H2,1H3,(H,20,22)(H,21,23)/f/h20-21H
InChI_3D	1S/C19H22N2O3/c1-19(18(23)21-24,14-16-10-6-3-7-11-16)17(22)20-13-12-15-8-4-2-5-9-15/h2-11,24H,12-14H2,1H3,(H,20,22)(H,21,23)/t19-/m0/s1
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,8,9,10,16,18,17,11,12,13,14,19,20,21,22,23,24/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11;s12;s16;s13s14s15s17;s13s18;s14;d13;d14;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;s24;/rC:;-3.5,7.8868,0;-.8675,.4975,0;.8675,.4975,0;-2.6325,7.3893,0;-4.3675,7.3893,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6325,6.3841,0;-4.3675,6.3841,0;0,2.0104,0;-3.5,5.8764,0;-2.5,3.8764,0;-4.5,3.8764,0;-3.5,2.8764,0;0,3.0104,0;-3.5,4.8764,0;-1,3.0104,0;-3.5,3.8764,0;-2,3.0104,0;-5,3.0104,0;-2,4.7425,0;-5,4.7425,0;-4.5,2.1444,0;0,-.5,0;-3.5,8.3868,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1999,7.64,0;-4.8002,7.64,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1988,6.1354,0;-4.8012,6.1354,0;-3,2.8764,0;-4,2.8764,0;-3.5,2.3764,0;0,3.5104,0;.5,3.0104,0;-3,4.8764,0;-4,4.8764,0;-1,3.5104,0;-1,2.5104,0;-2.25,2.5774,0;-5.5,3.0104,0;-4.75,1.7114,0;
Duplicates	CHEMBL102873_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102873_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102873_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102873_s0.sdf