CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112078_s0_p0 (13207)

Formula C₁₈H₂₀N₂

MW 264.37

InChIKey WXIRADDCDHBYHR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 3.4034

PSA 15.6

MR 91.797

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.59618

PM7_Total_Energy_ev -2852.29038

PM7_Electronic_Energy_ev -22102.88317

PM7_Dipole_Debye 3.88655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.385

PM7_LUMO_Energy_ev 0.147

PM7_COSMO_Area_square_ang 297.69

PM7_COSMO_Volue_cubic_ang 346.35

PM7_Electron_Affinity_ev -0.147

PM7_Ionization_Energy_ev 8.385

PM7_Energy_Gap_ev 8.532

PM7_Global_Hardness_ev 4.266

PM7_Global_Softness_ev 0.23441162681669012

PM7_Chemical_Potential_ev -4.119

PM7_Electronigativity_ev 4.119

PM7_Back_Donation_Energy_ev -1.0665

PM7_Electrophilicity_ev 1.9885327004219409

OPENEYE_Name (5~{S})-3-ethyl-2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepine

SMILES c1ccc(cc1)C2c3ccccc3CN(C(=N2)CC)C

Canonical_SMILES CCC1=N[C@@H](c2ccccc2)c2c(CN1C)cccc2

InChI 1/C18H20N2/c1-3-17-19-18(14-9-5-4-6-10-14)16-12-8-7-11-15(16)13-20(17)2/h4-12,18H,3,13H2,1-2H3

InChI_3D 1S/C18H20N2/c1-3-17-19-18(14-9-5-4-6-10-14)16-12-8-7-11-15(16)13-20(17)2/h4-12,18H,3,13H2,1-2H3/t18-/m0/s1

AuxInfo 1/0/N:16,17,18,1,2,3,4,5,6,7,8,9,14,10,11,12,13,15,19,20/E:(5,6)(9,10)/rA:40cCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s11;s10s12;;;s13s16;d13s15;s13s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:.1239,-3.8514,0;-.4436,-3.028,0;1.1212,-3.7773,0;3.9596,.4979,0;3.9567,-.5076,0;-.0095,-2.1214,0;1.5554,-2.8707,0;3.0895,1.006,0;3.0837,-1.0052,0;.9922,-2.0381,0;2.222,.5029,0;2.2192,-.5026,0;;1.429,1.1418,0;1.4241,-1.1362,0;-2,.0015,0;-.6542,2.2829,0;-1,.0007,0;.436,-.9143,0;.4384,.9159,0;-.092,-4.3023,0;-.9421,-3.0672,0;1.4032,-4.1902,0;4.3936,.7462,0;4.3887,-.7594,0;-.2933,-1.7097,0;2.054,-2.8337,0;3.0903,1.506,0;3.0816,-1.5052,0;1.2129,1.5927,0;1.821,1.4522,0;1.8153,-1.4476,0;-2.0004,-.4985,0;-1.9996,.5015,0;-2.5,.0018,0;-.2636,2.5951,0;-1.0448,1.9707,0;-.9664,2.6735,0;-1.0004,-.4993,0;-.9996,.5007,0;

Duplicates CHEMBL112078_s0_p0;CHEMBL1203143_m2_s0_p0;CHEMBL1788310_m2_p0;CHEMBL1789886_p0;CHEMBL2092943_m2_p0;CHEMBL2109973_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112078_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112078_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112078_s0_p0.sdf

Formula	C₁₈H₂₀N₂
MW	264.37
InChIKey	WXIRADDCDHBYHR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	3.4034
PSA	15.6
MR	91.797
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.59618
PM7_Total_Energy_ev	-2852.29038
PM7_Electronic_Energy_ev	-22102.88317
PM7_Dipole_Debye	3.88655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.385
PM7_LUMO_Energy_ev	0.147
PM7_COSMO_Area_square_ang	297.69
PM7_COSMO_Volue_cubic_ang	346.35
PM7_Electron_Affinity_ev	-0.147
PM7_Ionization_Energy_ev	8.385
PM7_Energy_Gap_ev	8.532
PM7_Global_Hardness_ev	4.266
PM7_Global_Softness_ev	0.23441162681669012
PM7_Chemical_Potential_ev	-4.119
PM7_Electronigativity_ev	4.119
PM7_Back_Donation_Energy_ev	-1.0665
PM7_Electrophilicity_ev	1.9885327004219409
OPENEYE_Name	(5~{S})-3-ethyl-2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepine
SMILES	c1ccc(cc1)C2c3ccccc3CN(C(=N2)CC)C
Canonical_SMILES	CCC1=N[C@@H](c2ccccc2)c2c(CN1C)cccc2
InChI	1/C18H20N2/c1-3-17-19-18(14-9-5-4-6-10-14)16-12-8-7-11-15(16)13-20(17)2/h4-12,18H,3,13H2,1-2H3
InChI_3D	1S/C18H20N2/c1-3-17-19-18(14-9-5-4-6-10-14)16-12-8-7-11-15(16)13-20(17)2/h4-12,18H,3,13H2,1-2H3/t18-/m0/s1
AuxInfo	1/0/N:16,17,18,1,2,3,4,5,6,7,8,9,14,10,11,12,13,15,19,20/E:(5,6)(9,10)/rA:40cCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s11;s10s12;;;s13s16;d13s15;s13s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:.1239,-3.8514,0;-.4436,-3.028,0;1.1212,-3.7773,0;3.9596,.4979,0;3.9567,-.5076,0;-.0095,-2.1214,0;1.5554,-2.8707,0;3.0895,1.006,0;3.0837,-1.0052,0;.9922,-2.0381,0;2.222,.5029,0;2.2192,-.5026,0;;1.429,1.1418,0;1.4241,-1.1362,0;-2,.0015,0;-.6542,2.2829,0;-1,.0007,0;.436,-.9143,0;.4384,.9159,0;-.092,-4.3023,0;-.9421,-3.0672,0;1.4032,-4.1902,0;4.3936,.7462,0;4.3887,-.7594,0;-.2933,-1.7097,0;2.054,-2.8337,0;3.0903,1.506,0;3.0816,-1.5052,0;1.2129,1.5927,0;1.821,1.4522,0;1.8153,-1.4476,0;-2.0004,-.4985,0;-1.9996,.5015,0;-2.5,.0018,0;-.2636,2.5951,0;-1.0448,1.9707,0;-.9664,2.6735,0;-1.0004,-.4993,0;-.9996,.5007,0;
Duplicates	CHEMBL112078_s0_p0;CHEMBL1203143_m2_s0_p0;CHEMBL1788310_m2_p0;CHEMBL1789886_p0;CHEMBL2092943_m2_p0;CHEMBL2109973_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112078_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112078_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112078_s0_p0.sdf