CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103497_s0 (3603)

Formula C₂₀H₁₇NO₄

MW 335.36

InChIKey GTTDDHFXENWZAW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 3.5768

PSA 57.65

MR 93.124

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.83118

PM7_Total_Energy_ev -4051.79829

PM7_Electronic_Energy_ev -31091.16907

PM7_Dipole_Debye 2.02492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev -1.037

PM7_COSMO_Area_square_ang 343.67

PM7_COSMO_Volue_cubic_ang 389.14

PM7_Electron_Affinity_ev 1.037

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 7.872

PM7_Global_Hardness_ev 3.936

PM7_Global_Softness_ev 0.2540650406504065

PM7_Chemical_Potential_ev -4.973

PM7_Electronigativity_ev 4.973

PM7_Back_Donation_Energy_ev -0.984

PM7_Electrophilicity_ev 3.1416068343495933

OPENEYE_Name methyl (2~{R})-2-(1,3-benzodioxol-5-yl)-2-(2-methyl-4-quinolyl)acetate

SMILES c1ccc2c(c1)c(cc(n2)C)C(c3ccc4c(c3)OCO4)C(=O)OC

Canonical_SMILES COC(=O)[C@@H](c1cc(C)nc2c1cccc2)c1ccc2c(c1)OCO2

InChI 1/C20H17NO4/c1-12-9-15(14-5-3-4-6-16(14)21-12)19(20(22)23-2)13-7-8-17-18(10-13)25-11-24-17/h3-10,19H,11H2,1-2H3

InChI_3D 1S/C20H17NO4/c1-12-9-15(14-5-3-4-6-16(14)21-12)19(20(22)23-2)13-7-8-17-18(10-13)25-11-24-17/h3-10,19H,11H2,1-2H3/t19-/m1/s1

AuxInfo 1/0/N:18,19,1,2,3,5,4,6,8,7,17,15,10,9,11,12,13,14,20,16,21,22,25,23,24/rA:42cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;d8s9;d5s9;s6;s7d13;s8;;;s15;;s10s11s16;s12d15;d16;s13s17;s14s17;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;0,1.0089,0;.8707,-.4993,0;1.7112,-4.5045,0;.8707,1.5185,0;1.7012,-5.5101,0;3.4475,-4.5116,0;3.4805,-.0073,0;1.7371,0,0;2.5844,-4.0052,0;2.6039,-.5053,0;1.7414,1.0089,0;2.573,-6.0115,0;3.4472,-5.5116,0;3.4848,1.0014,0;3.5941,-2.2608,0;3.7794,-7.1069,0;4.3535,1.4968,0;5.0893,-3.1352,0;2.5941,-2.2553,0;2.6125,1.5125,0;4.0989,-1.3976,0;2.7784,-6.9974,0;4.1929,-6.1886,0;4.0893,-3.1296,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;1.28,-4.2514,0;.8707,2.0185,0;1.2671,-5.7583,0;3.8814,-4.2632,0;3.9121,-.2597,0;3.6734,-7.5956,0;4.2543,-7.2635,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;5.0865,-3.6352,0;5.0921,-2.6352,0;5.5893,-3.138,0;2.0942,-2.2525,0;

Duplicates CHEMBL103497_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103497_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103497_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103497_s0.sdf

Formula	C₂₀H₁₇NO₄
MW	335.36
InChIKey	GTTDDHFXENWZAW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	3.5768
PSA	57.65
MR	93.124
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.83118
PM7_Total_Energy_ev	-4051.79829
PM7_Electronic_Energy_ev	-31091.16907
PM7_Dipole_Debye	2.02492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	-1.037
PM7_COSMO_Area_square_ang	343.67
PM7_COSMO_Volue_cubic_ang	389.14
PM7_Electron_Affinity_ev	1.037
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	7.872
PM7_Global_Hardness_ev	3.936
PM7_Global_Softness_ev	0.2540650406504065
PM7_Chemical_Potential_ev	-4.973
PM7_Electronigativity_ev	4.973
PM7_Back_Donation_Energy_ev	-0.984
PM7_Electrophilicity_ev	3.1416068343495933
OPENEYE_Name	methyl (2~{R})-2-(1,3-benzodioxol-5-yl)-2-(2-methyl-4-quinolyl)acetate
SMILES	c1ccc2c(c1)c(cc(n2)C)C(c3ccc4c(c3)OCO4)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H](c1cc(C)nc2c1cccc2)c1ccc2c(c1)OCO2
InChI	1/C20H17NO4/c1-12-9-15(14-5-3-4-6-16(14)21-12)19(20(22)23-2)13-7-8-17-18(10-13)25-11-24-17/h3-10,19H,11H2,1-2H3
InChI_3D	1S/C20H17NO4/c1-12-9-15(14-5-3-4-6-16(14)21-12)19(20(22)23-2)13-7-8-17-18(10-13)25-11-24-17/h3-10,19H,11H2,1-2H3/t19-/m1/s1
AuxInfo	1/0/N:18,19,1,2,3,5,4,6,8,7,17,15,10,9,11,12,13,14,20,16,21,22,25,23,24/rA:42cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;d8s9;d5s9;s6;s7d13;s8;;;s15;;s10s11s16;s12d15;d16;s13s17;s14s17;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;0,1.0089,0;.8707,-.4993,0;1.7112,-4.5045,0;.8707,1.5185,0;1.7012,-5.5101,0;3.4475,-4.5116,0;3.4805,-.0073,0;1.7371,0,0;2.5844,-4.0052,0;2.6039,-.5053,0;1.7414,1.0089,0;2.573,-6.0115,0;3.4472,-5.5116,0;3.4848,1.0014,0;3.5941,-2.2608,0;3.7794,-7.1069,0;4.3535,1.4968,0;5.0893,-3.1352,0;2.5941,-2.2553,0;2.6125,1.5125,0;4.0989,-1.3976,0;2.7784,-6.9974,0;4.1929,-6.1886,0;4.0893,-3.1296,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;1.28,-4.2514,0;.8707,2.0185,0;1.2671,-5.7583,0;3.8814,-4.2632,0;3.9121,-.2597,0;3.6734,-7.5956,0;4.2543,-7.2635,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;5.0865,-3.6352,0;5.0921,-2.6352,0;5.5893,-3.138,0;2.0942,-2.2525,0;
Duplicates	CHEMBL103497_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103497_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103497_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103497_s0.sdf