CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102559 (2702)

Formula C₁₈H₁₆N₂O

MW 276.34

InChIKey NHLKRKYDMJKRHA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 3.0476

PSA 32.67

MR 91.6115

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.21106

PM7_Total_Energy_ev -3093.88484

PM7_Electronic_Energy_ev -22430.90148

PM7_Dipole_Debye 4.49945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.069

PM7_LUMO_Energy_ev -0.795

PM7_COSMO_Area_square_ang 298.92

PM7_COSMO_Volue_cubic_ang 330.52

PM7_Electron_Affinity_ev 0.795

PM7_Ionization_Energy_ev 9.069

PM7_Energy_Gap_ev 8.274

PM7_Global_Hardness_ev 4.137

PM7_Global_Softness_ev 0.24172105390379503

PM7_Chemical_Potential_ev -4.932

PM7_Electronigativity_ev 4.932

PM7_Back_Donation_Energy_ev -1.03425

PM7_Electrophilicity_ev 2.939886874546773

OPENEYE_Name (6~{a}~{S})-2-phenyl-6~{a},7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

SMILES c1ccc(cc1)c2ccc3c(c2)C(=O)N4CCCC4C=N3

Canonical_SMILES O=C1N2CCC[C@H]2C=Nc2c1cc(cc2)c1ccccc1

InChI 1/C18H16N2O/c21-18-16-11-14(13-5-2-1-3-6-13)8-9-17(16)19-12-15-7-4-10-20(15)18/h1-3,5-6,8-9,11-12,15H,4,7,10H2

InChI_3D 1S/C18H16N2O/c21-18-16-11-14(13-5-2-1-3-6-13)8-9-17(16)19-12-15-7-4-10-20(15)18/h1-3,5-6,8-9,11-12,15H,4,7,10H2/t15-/m0/s1

AuxInfo 1/0/N:1,2,3,15,4,5,16,6,7,17,8,13,9,10,18,11,12,14,19,20,21/E:(2,3)(5,6)/rA:37cCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8s9;s8;s7d11;;s11;;s15;s15;s13s16;s12d13;s14s17s18;d14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s16;s16;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,3.5104,0;-.866,4.5104,0;.866,3.5104,0;0,2.0104,0;0,3.0104,0;.866,4.5104,0;0,5.0104,0;.5311,6.7323,0;1.7969,4.8757,0;3.0814,7.1113,0;2.1401,7.4486,0;3.0515,6.1117,0;1.5283,6.6576,0;-.149,5.9992,0;2.0917,5.8313,0;2.53,4.1956,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,3.2604,0;-1.299,4.7604,0;1.299,3.2604,0;.3485,7.1977,0;3.2,7.597,0;3.5769,7.0442,0;1.7147,7.7115,0;2.357,7.8991,0;3.5501,6.1491,0;3.1408,5.6198,0;1.2783,6.2245,0;

Duplicates CHEMBL102559

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102559.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102559.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102559.sdf

Formula	C₁₈H₁₆N₂O
MW	276.34
InChIKey	NHLKRKYDMJKRHA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	3.0476
PSA	32.67
MR	91.6115
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.21106
PM7_Total_Energy_ev	-3093.88484
PM7_Electronic_Energy_ev	-22430.90148
PM7_Dipole_Debye	4.49945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.069
PM7_LUMO_Energy_ev	-0.795
PM7_COSMO_Area_square_ang	298.92
PM7_COSMO_Volue_cubic_ang	330.52
PM7_Electron_Affinity_ev	0.795
PM7_Ionization_Energy_ev	9.069
PM7_Energy_Gap_ev	8.274
PM7_Global_Hardness_ev	4.137
PM7_Global_Softness_ev	0.24172105390379503
PM7_Chemical_Potential_ev	-4.932
PM7_Electronigativity_ev	4.932
PM7_Back_Donation_Energy_ev	-1.03425
PM7_Electrophilicity_ev	2.939886874546773
OPENEYE_Name	(6~{a}~{S})-2-phenyl-6~{a},7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILES	c1ccc(cc1)c2ccc3c(c2)C(=O)N4CCCC4C=N3
Canonical_SMILES	O=C1N2CCC[C@H]2C=Nc2c1cc(cc2)c1ccccc1
InChI	1/C18H16N2O/c21-18-16-11-14(13-5-2-1-3-6-13)8-9-17(16)19-12-15-7-4-10-20(15)18/h1-3,5-6,8-9,11-12,15H,4,7,10H2
InChI_3D	1S/C18H16N2O/c21-18-16-11-14(13-5-2-1-3-6-13)8-9-17(16)19-12-15-7-4-10-20(15)18/h1-3,5-6,8-9,11-12,15H,4,7,10H2/t15-/m0/s1
AuxInfo	1/0/N:1,2,3,15,4,5,16,6,7,17,8,13,9,10,18,11,12,14,19,20,21/E:(2,3)(5,6)/rA:37cCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8s9;s8;s7d11;;s11;;s15;s15;s13s16;s12d13;s14s17s18;d14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s16;s16;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,3.5104,0;-.866,4.5104,0;.866,3.5104,0;0,2.0104,0;0,3.0104,0;.866,4.5104,0;0,5.0104,0;.5311,6.7323,0;1.7969,4.8757,0;3.0814,7.1113,0;2.1401,7.4486,0;3.0515,6.1117,0;1.5283,6.6576,0;-.149,5.9992,0;2.0917,5.8313,0;2.53,4.1956,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,3.2604,0;-1.299,4.7604,0;1.299,3.2604,0;.3485,7.1977,0;3.2,7.597,0;3.5769,7.0442,0;1.7147,7.7115,0;2.357,7.8991,0;3.5501,6.1491,0;3.1408,5.6198,0;1.2783,6.2245,0;
Duplicates	CHEMBL102559
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102559.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102559.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102559.sdf