CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108485_s0_t1 (9084)

Formula C₁₆H₁₉NO₄

MW 289.33

InChIKey MRRSLAWHCMLTEI-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 5

Unbranched_Chain 2

Chiral_Centers 2

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 2.06

logP 2.7161

PSA 71.09

MR 78.5905

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.85696

PM7_Total_Energy_ev -3585.80204

PM7_Electronic_Energy_ev -25030.26469

PM7_Dipole_Debye 4.08757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.288

PM7_LUMO_Energy_ev -0.38

PM7_COSMO_Area_square_ang 310.87

PM7_COSMO_Volue_cubic_ang 342.59

PM7_Electron_Affinity_ev 0.38

PM7_Ionization_Energy_ev 8.288

PM7_Energy_Gap_ev 7.908

PM7_Global_Hardness_ev 3.954

PM7_Global_Softness_ev 0.25290844714213456

PM7_Chemical_Potential_ev -4.334

PM7_Electronigativity_ev 4.334

PM7_Back_Donation_Energy_ev -0.9885

PM7_Electrophilicity_ev 2.375259989883662

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

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

Canonical_SMILES COc1ccc(cc1)NC(=O)C1=C(O)[C@@H]2[C@@H](C(C1)(C)C)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/h4-7,13-14,18H,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/h4-7,13-14,18H,8H2,1-3H3,(H,17,19)/t13-,14+/m1/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;;;;d7s8s9;s7;s11;s9s12;s13;s13;;s5s8;s7;d8;s11s12;s6s16;s1;s2;s3;s4;s9;s9;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:-1.7248,-4.0077,0;-2.5945,-2.5064,0;-2.5946,-4.5116,0;-3.4643,-3.0103,0;-1.7291,-3.0077,0;-3.4687,-4.0154,0;.8675,-1.5027,0;-.8653,-1.5065,0;;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;-4.3326,-5.5167,0;-.8638,-2.5065,0;.8694,-2.5027,0;-1.732,-1.0077,0;2.6018,-.5004,0;-4.334,-4.5167,0;-1.2911,-4.2565,0;-2.5945,-2.0064,0;-2.5924,-5.0116,0;-3.8969,-2.7597,0;-.4922,-.0878,0;-.1729,.4692,0;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;-3.8326,-5.516,0;-4.8326,-5.5174,0;-4.3319,-6.0167,0;-.4305,-2.7558,0;1.3028,-2.7519,0;

Duplicates CHEMBL108485_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108485_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108485_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108485_s0_t1.sdf

Formula	C₁₆H₁₉NO₄
MW	289.33
InChIKey	MRRSLAWHCMLTEI-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	5
Unbranched_Chain	2
Chiral_Centers	2
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	2.06
logP	2.7161
PSA	71.09
MR	78.5905
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.85696
PM7_Total_Energy_ev	-3585.80204
PM7_Electronic_Energy_ev	-25030.26469
PM7_Dipole_Debye	4.08757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.288
PM7_LUMO_Energy_ev	-0.38
PM7_COSMO_Area_square_ang	310.87
PM7_COSMO_Volue_cubic_ang	342.59
PM7_Electron_Affinity_ev	0.38
PM7_Ionization_Energy_ev	8.288
PM7_Energy_Gap_ev	7.908
PM7_Global_Hardness_ev	3.954
PM7_Global_Softness_ev	0.25290844714213456
PM7_Chemical_Potential_ev	-4.334
PM7_Electronigativity_ev	4.334
PM7_Back_Donation_Energy_ev	-0.9885
PM7_Electrophilicity_ev	2.375259989883662
OPENEYE_Name	(1~{S},6~{R})-2-hydroxy-~{N}-(4-methoxyphenyl)-5,5-dimethyl-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxamide
SMILES	c1cc(ccc1NC(=O)C2=C(C3C(O3)C(C2)(C)C)O)OC
Canonical_SMILES	COc1ccc(cc1)NC(=O)C1=C(O)[C@@H]2[C@@H](C(C1)(C)C)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/h4-7,13-14,18H,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/h4-7,13-14,18H,8H2,1-3H3,(H,17,19)/t13-,14+/m1/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;;;;d7s8s9;s7;s11;s9s12;s13;s13;;s5s8;s7;d8;s11s12;s6s16;s1;s2;s3;s4;s9;s9;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:-1.7248,-4.0077,0;-2.5945,-2.5064,0;-2.5946,-4.5116,0;-3.4643,-3.0103,0;-1.7291,-3.0077,0;-3.4687,-4.0154,0;.8675,-1.5027,0;-.8653,-1.5065,0;;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;-4.3326,-5.5167,0;-.8638,-2.5065,0;.8694,-2.5027,0;-1.732,-1.0077,0;2.6018,-.5004,0;-4.334,-4.5167,0;-1.2911,-4.2565,0;-2.5945,-2.0064,0;-2.5924,-5.0116,0;-3.8969,-2.7597,0;-.4922,-.0878,0;-.1729,.4692,0;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;-3.8326,-5.516,0;-4.8326,-5.5174,0;-4.3319,-6.0167,0;-.4305,-2.7558,0;1.3028,-2.7519,0;
Duplicates	CHEMBL108485_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108485_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108485_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108485_s0_t1.sdf