CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103804 (3916)

Formula C₁₇H₁₈N₂O₃

MW 298.34

InChIKey JJAYRVZWCSVHIU-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 3.3238

PSA 67.43

MR 84.2974

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.42864

PM7_Total_Energy_ev -3589.74108

PM7_Electronic_Energy_ev -24819.34303

PM7_Dipole_Debye 3.73128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.578

PM7_LUMO_Energy_ev -0.401

PM7_COSMO_Area_square_ang 339.3

PM7_COSMO_Volue_cubic_ang 361.02

PM7_Electron_Affinity_ev 0.401

PM7_Ionization_Energy_ev 8.578

PM7_Energy_Gap_ev 8.177

PM7_Global_Hardness_ev 4.0885

PM7_Global_Softness_ev 0.24458847988259752

PM7_Chemical_Potential_ev -4.4895

PM7_Electronigativity_ev 4.4895

PM7_Back_Donation_Energy_ev -1.022125

PM7_Electrophilicity_ev 2.4649150360768006

OPENEYE_Name benzyl ~{N}-[2-(4-methylanilino)-2-oxo-ethyl]carbamate

SMILES c1ccc(cc1)COC(=O)NCC(=O)Nc2ccc(cc2)C

Canonical_SMILES O=C(OCc1ccccc1)NCC(=O)Nc1ccc(cc1)C

InChI 1/C17H18N2O3/c1-13-7-9-15(10-8-13)19-16(20)11-18-17(21)22-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,21)(H,19,20)/f/h18-19H

InChI_3D 1S/C17H18N2O3/c1-13-7-9-15(10-8-13)19-16(20)11-18-17(21)22-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,21)(H,19,20)

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,8,9,17,16,10,11,12,13,14,19,18,20,21,22/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;s10;s11;s13;s12s13;s14s17;d13;d14;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2066,8.0181,0;-6.0741,6.5156,0;-4.3361,7.5155,0;-5.2036,6.013,0;-6.0712,7.5156,0;0,2.0104,0;-4.3301,6.5104,0;-2.5981,6.5104,0;-.866,4.5104,0;-6.9372,8.0156,0;0,3.0104,0;-1.7321,6.0104,0;-3.4641,6.0104,0;-.866,5.5104,0;-2.5981,7.5104,0;-1.7321,4.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.2073,8.5181,0;-6.5075,6.2662,0;-3.9038,7.7668,0;-5.205,5.513,0;-6.6872,8.4486,0;-7.1872,7.5826,0;-7.3702,8.2656,0;-.5,3.0104,0;.5,3.0104,0;-1.4821,6.4434,0;-1.9821,5.5774,0;-3.4641,5.5104,0;-.433,5.7604,0;

Duplicates CHEMBL103804

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103804.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103804.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103804.sdf

Formula	C₁₇H₁₈N₂O₃
MW	298.34
InChIKey	JJAYRVZWCSVHIU-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	3.3238
PSA	67.43
MR	84.2974
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.42864
PM7_Total_Energy_ev	-3589.74108
PM7_Electronic_Energy_ev	-24819.34303
PM7_Dipole_Debye	3.73128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.578
PM7_LUMO_Energy_ev	-0.401
PM7_COSMO_Area_square_ang	339.3
PM7_COSMO_Volue_cubic_ang	361.02
PM7_Electron_Affinity_ev	0.401
PM7_Ionization_Energy_ev	8.578
PM7_Energy_Gap_ev	8.177
PM7_Global_Hardness_ev	4.0885
PM7_Global_Softness_ev	0.24458847988259752
PM7_Chemical_Potential_ev	-4.4895
PM7_Electronigativity_ev	4.4895
PM7_Back_Donation_Energy_ev	-1.022125
PM7_Electrophilicity_ev	2.4649150360768006
OPENEYE_Name	benzyl ~{N}-[2-(4-methylanilino)-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NCC(=O)Nc2ccc(cc2)C
Canonical_SMILES	O=C(OCc1ccccc1)NCC(=O)Nc1ccc(cc1)C
InChI	1/C17H18N2O3/c1-13-7-9-15(10-8-13)19-16(20)11-18-17(21)22-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,21)(H,19,20)/f/h18-19H
InChI_3D	1S/C17H18N2O3/c1-13-7-9-15(10-8-13)19-16(20)11-18-17(21)22-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,21)(H,19,20)
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,8,9,17,16,10,11,12,13,14,19,18,20,21,22/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;s10;s11;s13;s12s13;s14s17;d13;d14;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2066,8.0181,0;-6.0741,6.5156,0;-4.3361,7.5155,0;-5.2036,6.013,0;-6.0712,7.5156,0;0,2.0104,0;-4.3301,6.5104,0;-2.5981,6.5104,0;-.866,4.5104,0;-6.9372,8.0156,0;0,3.0104,0;-1.7321,6.0104,0;-3.4641,6.0104,0;-.866,5.5104,0;-2.5981,7.5104,0;-1.7321,4.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.2073,8.5181,0;-6.5075,6.2662,0;-3.9038,7.7668,0;-5.205,5.513,0;-6.6872,8.4486,0;-7.1872,7.5826,0;-7.3702,8.2656,0;-.5,3.0104,0;.5,3.0104,0;-1.4821,6.4434,0;-1.9821,5.5774,0;-3.4641,5.5104,0;-.433,5.7604,0;
Duplicates	CHEMBL103804
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103804.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103804.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103804.sdf