CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111809_s0 (12900)

Formula C₂₂H₂₅NO₆

MW 399.44

InChIKey MDYALASTPGGXQH-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.2625

PSA 83.09

MR 109.357

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.36852

PM7_Total_Energy_ev -4995.34815

PM7_Electronic_Energy_ev -43980.05875

PM7_Dipole_Debye 3.88261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.889

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 378.77

PM7_COSMO_Volue_cubic_ang 483.35

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 8.889

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -4.8085

PM7_Electronigativity_ev 4.8085

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 2.8331910611444675

OPENEYE_Name ~{N}-[(7~{S})-1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]acetamide

SMILES c1c2c(c(c(c1OC)OC)OC)-c3ccc(=O)c(cc3C(CC2)NC(=O)C)OC

Canonical_SMILES COc1c(OC)cc2c(c1OC)c1ccc(=O)c(cc1[C@H](CC2)NC(=O)C)OC

InChI 1/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-17(25)18(26-2)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-17(25)18(26-2)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1

AuxInfo 1/1/N:18,22,19,21,20,15,7,16,8,1,9,14,3,10,11,17,13,12,4,2,6,5,23,25,24,29,26,28,27/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;;s2s7;s9d10;d9;s8s12;;s3;s15;s11s16;s14;;;;;s14s17;d13;d14;s4s19;s5s20;s6s21;s12s22;s1;s7;s8;s9;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;0,-1.7321,0;-.5,-.866,0;1,0,0;1,-1.7321,0;1.5,-.866,0;.4609,-3.2262,0;.5356,-4.2234,0;-1.6863,-3.8886,0;-.3653,-2.6629,0;-1.3209,-2.9577,0;-1.1863,-4.7546,0;-.1974,-4.9036,0;-3.7753,-4.1724,0;-1.4888,-.717,0;-2.2219,-1.3972,0;-2.1472,-2.3944,0;-4.3988,-3.3906,0;1,1.7321,0;2.875,-3.2476,0;3,0,0;-1.3157,-6.4818,0;-2.7865,-4.0234,0;.0973,-5.8592,0;-4.1407,-5.1033,0;1.5,.866,0;1.875,-3.2476,0;2.5,-.866,0;-1.7496,-5.5808,0;-.25,.433,0;.8939,-2.9762,0;1.0011,-4.4061,0;-2.1849,-3.9259,0;-1.9019,-.4353,0;-1.3062,-.2515,0;-2.6997,-1.5445,0;-2.4719,-.9641,0;-2.6416,-2.3198,0;-4.7897,-3.7023,0;-4.0079,-3.0788,0;-4.7106,-2.9997,0;.567,1.4821,0;1.433,1.9821,0;.75,2.1651,0;2.875,-2.7476,0;2.875,-3.7476,0;3.375,-3.2476,0;2.567,.25,0;3.433,-.25,0;3.25,.433,0;-1.7662,-6.6987,0;-.8652,-6.2648,0;-1.0988,-6.9323,0;-2.4748,-4.4143,0;

Duplicates CHEMBL111809_s0;CHEMBL208139

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111809_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111809_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111809_s0.sdf

Formula	C₂₂H₂₅NO₆
MW	399.44
InChIKey	MDYALASTPGGXQH-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.2625
PSA	83.09
MR	109.357
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.36852
PM7_Total_Energy_ev	-4995.34815
PM7_Electronic_Energy_ev	-43980.05875
PM7_Dipole_Debye	3.88261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.889
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	378.77
PM7_COSMO_Volue_cubic_ang	483.35
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	8.889
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-4.8085
PM7_Electronigativity_ev	4.8085
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	2.8331910611444675
OPENEYE_Name	~{N}-[(7~{S})-1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]acetamide
SMILES	c1c2c(c(c(c1OC)OC)OC)-c3ccc(=O)c(cc3C(CC2)NC(=O)C)OC
Canonical_SMILES	COc1c(OC)cc2c(c1OC)c1ccc(=O)c(cc1[C@H](CC2)NC(=O)C)OC
InChI	1/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-17(25)18(26-2)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-17(25)18(26-2)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
AuxInfo	1/1/N:18,22,19,21,20,15,7,16,8,1,9,14,3,10,11,17,13,12,4,2,6,5,23,25,24,29,26,28,27/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;;s2s7;s9d10;d9;s8s12;;s3;s15;s11s16;s14;;;;;s14s17;d13;d14;s4s19;s5s20;s6s21;s12s22;s1;s7;s8;s9;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;0,-1.7321,0;-.5,-.866,0;1,0,0;1,-1.7321,0;1.5,-.866,0;.4609,-3.2262,0;.5356,-4.2234,0;-1.6863,-3.8886,0;-.3653,-2.6629,0;-1.3209,-2.9577,0;-1.1863,-4.7546,0;-.1974,-4.9036,0;-3.7753,-4.1724,0;-1.4888,-.717,0;-2.2219,-1.3972,0;-2.1472,-2.3944,0;-4.3988,-3.3906,0;1,1.7321,0;2.875,-3.2476,0;3,0,0;-1.3157,-6.4818,0;-2.7865,-4.0234,0;.0973,-5.8592,0;-4.1407,-5.1033,0;1.5,.866,0;1.875,-3.2476,0;2.5,-.866,0;-1.7496,-5.5808,0;-.25,.433,0;.8939,-2.9762,0;1.0011,-4.4061,0;-2.1849,-3.9259,0;-1.9019,-.4353,0;-1.3062,-.2515,0;-2.6997,-1.5445,0;-2.4719,-.9641,0;-2.6416,-2.3198,0;-4.7897,-3.7023,0;-4.0079,-3.0788,0;-4.7106,-2.9997,0;.567,1.4821,0;1.433,1.9821,0;.75,2.1651,0;2.875,-2.7476,0;2.875,-3.7476,0;3.375,-3.2476,0;2.567,.25,0;3.433,-.25,0;3.25,.433,0;-1.7662,-6.6987,0;-.8652,-6.2648,0;-1.0988,-6.9323,0;-2.4748,-4.4143,0;
Duplicates	CHEMBL111809_s0;CHEMBL208139
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111809_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111809_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111809_s0.sdf