CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109754_t1 (10505)

Formula C₁₈H₁₆N₂O₂

MW 292.34

InChIKey YLZSTETUWUAWHX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 2.2587

PSA 41.9

MR 92.285

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.92105

PM7_Total_Energy_ev -3388.43325

PM7_Electronic_Energy_ev -25576.74327

PM7_Dipole_Debye 5.44702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.454

PM7_LUMO_Energy_ev -0.38

PM7_COSMO_Area_square_ang 296.96

PM7_COSMO_Volue_cubic_ang 343.62

PM7_Electron_Affinity_ev 0.38

PM7_Ionization_Energy_ev 8.454

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -4.417

PM7_Electronigativity_ev 4.417

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 2.4163845677483278

OPENEYE_Name (9~{S})-6-methoxy-9-phenyl-1,10-diazatricyclo[6.4.1.0^{4,13}]trideca-4(13),5,7,10-tetraen-12-one

SMILES c1ccc(cc1)C2c3cc(cc4c3N(C(=O)C=N2)CC4)OC

Canonical_SMILES COc1cc2[C@@H](N=CC(=O)N3c2c(c1)CC3)c1ccccc1

InChI 1/C18H16N2O2/c1-22-14-9-13-7-8-20-16(21)11-19-17(15(10-14)18(13)20)12-5-3-2-4-6-12/h2-6,9-11,17H,7-8H2,1H3

InChI_3D 1S/C18H16N2O2/c1-22-14-9-13-7-8-20-16(21)11-19-17(15(10-14)18(13)20)12-5-3-2-4-6-12/h2-6,9-11,17H,7-8H2,1H3/t17-/m0/s1

AuxInfo 1/0/N:18,1,2,3,4,5,15,17,7,6,16,8,10,12,9,14,13,11,19,20,21,22/E:(3,4)(5,6)/rA:38cCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s9d10;s6d7;s8s9;;s10;s14;s15;;s13d16;s11s14s17;d14;s12s18;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s16;s17;s17;s18;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4311,3.8366,0;-1.5605,5.5638,0;0,2.0104,0;-.4339,3.9114,0;-.5633,5.6386,0;0,4.8123,0;-1.9944,4.6629,0;0,3.0104,0;1.7776,4.5171,0;.0484,6.4296,0;1.8374,3.5189,0;.9898,6.0923,0;-3.4255,3.6872,0;1.0943,2.8498,0;.9599,5.0928,0;2.651,5.0041,0;-2.9916,4.5881,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.648,3.3862,0;-1.8422,5.977,0;-.4875,2.8991,0;-.3769,6.6925,0;.2653,6.8801,0;2.3001,3.3293,0;1.1083,6.5781,0;1.4853,6.0252,0;-2.975,3.4702,0;-3.876,3.9041,0;-3.6424,3.2367,0;

Duplicates CHEMBL109754_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109754_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109754_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109754_t1.sdf

Formula	C₁₈H₁₆N₂O₂
MW	292.34
InChIKey	YLZSTETUWUAWHX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	2.2587
PSA	41.9
MR	92.285
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.92105
PM7_Total_Energy_ev	-3388.43325
PM7_Electronic_Energy_ev	-25576.74327
PM7_Dipole_Debye	5.44702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.454
PM7_LUMO_Energy_ev	-0.38
PM7_COSMO_Area_square_ang	296.96
PM7_COSMO_Volue_cubic_ang	343.62
PM7_Electron_Affinity_ev	0.38
PM7_Ionization_Energy_ev	8.454
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-4.417
PM7_Electronigativity_ev	4.417
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	2.4163845677483278
OPENEYE_Name	(9~{S})-6-methoxy-9-phenyl-1,10-diazatricyclo[6.4.1.0^{4,13}]trideca-4(13),5,7,10-tetraen-12-one
SMILES	c1ccc(cc1)C2c3cc(cc4c3N(C(=O)C=N2)CC4)OC
Canonical_SMILES	COc1cc2[C@@H](N=CC(=O)N3c2c(c1)CC3)c1ccccc1
InChI	1/C18H16N2O2/c1-22-14-9-13-7-8-20-16(21)11-19-17(15(10-14)18(13)20)12-5-3-2-4-6-12/h2-6,9-11,17H,7-8H2,1H3
InChI_3D	1S/C18H16N2O2/c1-22-14-9-13-7-8-20-16(21)11-19-17(15(10-14)18(13)20)12-5-3-2-4-6-12/h2-6,9-11,17H,7-8H2,1H3/t17-/m0/s1
AuxInfo	1/0/N:18,1,2,3,4,5,15,17,7,6,16,8,10,12,9,14,13,11,19,20,21,22/E:(3,4)(5,6)/rA:38cCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s9d10;s6d7;s8s9;;s10;s14;s15;;s13d16;s11s14s17;d14;s12s18;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s16;s17;s17;s18;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4311,3.8366,0;-1.5605,5.5638,0;0,2.0104,0;-.4339,3.9114,0;-.5633,5.6386,0;0,4.8123,0;-1.9944,4.6629,0;0,3.0104,0;1.7776,4.5171,0;.0484,6.4296,0;1.8374,3.5189,0;.9898,6.0923,0;-3.4255,3.6872,0;1.0943,2.8498,0;.9599,5.0928,0;2.651,5.0041,0;-2.9916,4.5881,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.648,3.3862,0;-1.8422,5.977,0;-.4875,2.8991,0;-.3769,6.6925,0;.2653,6.8801,0;2.3001,3.3293,0;1.1083,6.5781,0;1.4853,6.0252,0;-2.975,3.4702,0;-3.876,3.9041,0;-3.6424,3.2367,0;
Duplicates	CHEMBL109754_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109754_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109754_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109754_t1.sdf