CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108485_s0_t0 (9083)

Formula C₁₆H₁₉NO₄

MW 289.33

InChIKey IJCAZDZEXZMNQX-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 2.0893

PSA 67.93

MR 77.6927

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.03882

PM7_Total_Energy_ev -3586.35019

PM7_Electronic_Energy_ev -25106.89687

PM7_Dipole_Debye 2.28425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.477

PM7_LUMO_Energy_ev -0.218

PM7_COSMO_Area_square_ang 311.03

PM7_COSMO_Volue_cubic_ang 346.99

PM7_Electron_Affinity_ev 0.218

PM7_Ionization_Energy_ev 8.477

PM7_Energy_Gap_ev 8.259

PM7_Global_Hardness_ev 4.1295

PM7_Global_Softness_ev 0.242160067804819

PM7_Chemical_Potential_ev -4.3475

PM7_Electronigativity_ev 4.3475

PM7_Back_Donation_Energy_ev -1.032375

PM7_Electrophilicity_ev 2.288504207531178

OPENEYE_Name (1~{S},3~{S},6~{R})-~{N}-(4-methoxyphenyl)-5,5-dimethyl-2-oxo-7-oxabicyclo[4.1.0]heptane-3-carboxamide

SMILES c1cc(ccc1NC(=O)C2C(=O)C3C(O3)C(C2)(C)C)OC

Canonical_SMILES COc1ccc(cc1)NC(=O)[C@H]1CC(C)(C)[C@@H]2[C@@H](C1=O)O2

InChI 1/C16H19NO4/c1-16(2)8-11(12(18)13-14(16)21-13)15(19)17-9-4-6-10(20-3)7-5-9/h4-7,11,13-14H,8H2,1-3H3,(H,17,19)/f/h17H

InChI_3D 1S/C16H19NO4/c1-16(2)8-11(12(18)13-14(16)21-13)15(19)17-9-4-6-10(20-3)7-5-9/h4-7,11,13-14H,8H2,1-3H3,(H,17,19)/t11-,13+,14-/m0/s1

AuxInfo 1/1/N:14,15,16,1,2,3,4,9,5,6,10,7,11,12,8,13,17,18,19,21,20/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7s8s9;s7;s11;s9s12;s13;s13;;s5s8;d7;d8;s11s12;s6s16;s1;s2;s3;s4;s9;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;/rC:-3.6909,-.3566,0;-3.9906,-2.0655,0;-4.681,-.183,0;-4.9807,-1.8919,0;-3.3507,-1.297,0;-5.3309,-.9498,0;.8675,-1.5027,0;-1.7237,-.703,0;;0,-1.0052,0;1.735,-1.0009,0;1.735,0,0;.8675,.5077,0;-.26,1.8461,0;1.5118,1.2725,0;-6.6588,.1623,0;-2.3658,-1.4696,0;.8694,-2.5027,0;-2.0666,.2364,0;2.6018,-.5004,0;-6.3159,-.7771,0;-3.3694,.0263,0;-3.8184,-2.5349,0;-4.8511,.2872,0;-5.3006,-2.2762,0;-.4922,-.0878,0;-.1729,.4692,0;-.1701,-1.4754,0;1.9852,-1.4338,0;1.3013,-.2487,0;-.6424,1.5239,0;.1224,2.1682,0;-.5822,2.2285,0;1.1294,1.5946,0;1.8942,.9503,0;1.8339,1.6549,0;-6.1891,.3338,0;-7.1285,-.0092,0;-6.8303,.632,0;-2.1943,-1.9393,0;

Duplicates CHEMBL108485_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108485_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108485_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108485_s0_t0.sdf

Formula	C₁₆H₁₉NO₄
MW	289.33
InChIKey	IJCAZDZEXZMNQX-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	2.0893
PSA	67.93
MR	77.6927
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.03882
PM7_Total_Energy_ev	-3586.35019
PM7_Electronic_Energy_ev	-25106.89687
PM7_Dipole_Debye	2.28425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.477
PM7_LUMO_Energy_ev	-0.218
PM7_COSMO_Area_square_ang	311.03
PM7_COSMO_Volue_cubic_ang	346.99
PM7_Electron_Affinity_ev	0.218
PM7_Ionization_Energy_ev	8.477
PM7_Energy_Gap_ev	8.259
PM7_Global_Hardness_ev	4.1295
PM7_Global_Softness_ev	0.242160067804819
PM7_Chemical_Potential_ev	-4.3475
PM7_Electronigativity_ev	4.3475
PM7_Back_Donation_Energy_ev	-1.032375
PM7_Electrophilicity_ev	2.288504207531178
OPENEYE_Name	(1~{S},3~{S},6~{R})-~{N}-(4-methoxyphenyl)-5,5-dimethyl-2-oxo-7-oxabicyclo[4.1.0]heptane-3-carboxamide
SMILES	c1cc(ccc1NC(=O)C2C(=O)C3C(O3)C(C2)(C)C)OC
Canonical_SMILES	COc1ccc(cc1)NC(=O)[C@H]1CC(C)(C)[C@@H]2[C@@H](C1=O)O2
InChI	1/C16H19NO4/c1-16(2)8-11(12(18)13-14(16)21-13)15(19)17-9-4-6-10(20-3)7-5-9/h4-7,11,13-14H,8H2,1-3H3,(H,17,19)/f/h17H
InChI_3D	1S/C16H19NO4/c1-16(2)8-11(12(18)13-14(16)21-13)15(19)17-9-4-6-10(20-3)7-5-9/h4-7,11,13-14H,8H2,1-3H3,(H,17,19)/t11-,13+,14-/m0/s1
AuxInfo	1/1/N:14,15,16,1,2,3,4,9,5,6,10,7,11,12,8,13,17,18,19,21,20/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7s8s9;s7;s11;s9s12;s13;s13;;s5s8;d7;d8;s11s12;s6s16;s1;s2;s3;s4;s9;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;/rC:-3.6909,-.3566,0;-3.9906,-2.0655,0;-4.681,-.183,0;-4.9807,-1.8919,0;-3.3507,-1.297,0;-5.3309,-.9498,0;.8675,-1.5027,0;-1.7237,-.703,0;;0,-1.0052,0;1.735,-1.0009,0;1.735,0,0;.8675,.5077,0;-.26,1.8461,0;1.5118,1.2725,0;-6.6588,.1623,0;-2.3658,-1.4696,0;.8694,-2.5027,0;-2.0666,.2364,0;2.6018,-.5004,0;-6.3159,-.7771,0;-3.3694,.0263,0;-3.8184,-2.5349,0;-4.8511,.2872,0;-5.3006,-2.2762,0;-.4922,-.0878,0;-.1729,.4692,0;-.1701,-1.4754,0;1.9852,-1.4338,0;1.3013,-.2487,0;-.6424,1.5239,0;.1224,2.1682,0;-.5822,2.2285,0;1.1294,1.5946,0;1.8942,.9503,0;1.8339,1.6549,0;-6.1891,.3338,0;-7.1285,-.0092,0;-6.8303,.632,0;-2.1943,-1.9393,0;
Duplicates	CHEMBL108485_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108485_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108485_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108485_s0_t0.sdf