CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109754_t0 (10504)

Formula C₁₈H₁₆N₂O₂

MW 292.34

InChIKey NFRVFFWQNXIPGK-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 0

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 2.14

logP 1.9359

PSA 41.9

MR 92.285

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.43264

PM7_Total_Energy_ev -3388.79653

PM7_Electronic_Energy_ev -25194.74397

PM7_Dipole_Debye 6.68386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.515

PM7_LUMO_Energy_ev -0.736

PM7_COSMO_Area_square_ang 305.73

PM7_COSMO_Volue_cubic_ang 342.61

PM7_Electron_Affinity_ev 0.736

PM7_Ionization_Energy_ev 8.515

PM7_Energy_Gap_ev 7.779

PM7_Global_Hardness_ev 3.8895

PM7_Global_Softness_ev 0.2571024553284484

PM7_Chemical_Potential_ev -4.6255

PM7_Electronigativity_ev 4.6255

PM7_Back_Donation_Energy_ev -0.972375

PM7_Electrophilicity_ev 2.7503856858208

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

SMILES c1ccc(cc1)C2=NCC(=O)N3c4c2cc(cc4CC3)OC

Canonical_SMILES COc1cc2CCN3c2c(c1)C(=NCC3=O)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/h2-6,9-10H,7-8,11H2,1H3

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/h2-6,9-10H,7-8,11H2,1H3

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:38nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s9d10;s6d7;s8s9;;s10;s14;s15;;d13s16;s11s14s17;d14;s12s18;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.634,3.5141,0;-2.8121,4.7838,0;0,2.0104,0;-.901,4.1943,0;-2.0791,5.464,0;-1.1235,5.1692,0;-2.5896,3.8089,0;0,3.7604,0;.4503,6.0467,0;-2.094,6.4639,0;1.1195,5.3036,0;-1.1477,6.7871,0;-4.2782,3.4234,0;.9556,4.3171,0;-.5479,5.9869,0;.8296,6.972,0;-3.3226,3.1287,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.5228,3.0266,0;-3.2899,4.9312,0;-2.5904,6.4042,0;-2.2053,6.9513,0;1.4073,5.7124,0;1.5821,5.114,0;-1.3579,7.2407,0;-.7185,7.0435,0;-4.1308,3.9012,0;-4.4256,2.9457,0;-4.756,3.5708,0;

Duplicates CHEMBL109754_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109754_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109754_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109754_t0.sdf

Formula	C₁₈H₁₆N₂O₂
MW	292.34
InChIKey	NFRVFFWQNXIPGK-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	0
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	2.14
logP	1.9359
PSA	41.9
MR	92.285
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.43264
PM7_Total_Energy_ev	-3388.79653
PM7_Electronic_Energy_ev	-25194.74397
PM7_Dipole_Debye	6.68386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.515
PM7_LUMO_Energy_ev	-0.736
PM7_COSMO_Area_square_ang	305.73
PM7_COSMO_Volue_cubic_ang	342.61
PM7_Electron_Affinity_ev	0.736
PM7_Ionization_Energy_ev	8.515
PM7_Energy_Gap_ev	7.779
PM7_Global_Hardness_ev	3.8895
PM7_Global_Softness_ev	0.2571024553284484
PM7_Chemical_Potential_ev	-4.6255
PM7_Electronigativity_ev	4.6255
PM7_Back_Donation_Energy_ev	-0.972375
PM7_Electrophilicity_ev	2.7503856858208
OPENEYE_Name	6-methoxy-9-phenyl-1,10-diazatricyclo[6.4.1.0^{4,13}]trideca-4(13),5,7,9-tetraen-12-one
SMILES	c1ccc(cc1)C2=NCC(=O)N3c4c2cc(cc4CC3)OC
Canonical_SMILES	COc1cc2CCN3c2c(c1)C(=NCC3=O)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/h2-6,9-10H,7-8,11H2,1H3
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/h2-6,9-10H,7-8,11H2,1H3
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:38nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s9d10;s6d7;s8s9;;s10;s14;s15;;d13s16;s11s14s17;d14;s12s18;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.634,3.5141,0;-2.8121,4.7838,0;0,2.0104,0;-.901,4.1943,0;-2.0791,5.464,0;-1.1235,5.1692,0;-2.5896,3.8089,0;0,3.7604,0;.4503,6.0467,0;-2.094,6.4639,0;1.1195,5.3036,0;-1.1477,6.7871,0;-4.2782,3.4234,0;.9556,4.3171,0;-.5479,5.9869,0;.8296,6.972,0;-3.3226,3.1287,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.5228,3.0266,0;-3.2899,4.9312,0;-2.5904,6.4042,0;-2.2053,6.9513,0;1.4073,5.7124,0;1.5821,5.114,0;-1.3579,7.2407,0;-.7185,7.0435,0;-4.1308,3.9012,0;-4.4256,2.9457,0;-4.756,3.5708,0;
Duplicates	CHEMBL109754_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109754_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109754_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109754_t0.sdf