CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112397_s0_p0 (13588)

Formula C₁₇H₁₈N₂

MW 250.34

InChIKey IXYUPUSBBCCQKY-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 3.4521

PSA 24.39

MR 86.8957

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.56441

PM7_Total_Energy_ev -2702.66725

PM7_Electronic_Energy_ev -20031.14882

PM7_Dipole_Debye 3.6979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.757

PM7_LUMO_Energy_ev 0.092

PM7_COSMO_Area_square_ang 284.64

PM7_COSMO_Volue_cubic_ang 323.25

PM7_Electron_Affinity_ev -0.092

PM7_Ionization_Energy_ev 8.757

PM7_Energy_Gap_ev 8.849

PM7_Global_Hardness_ev 4.4245

PM7_Global_Softness_ev 0.22601423889705052

PM7_Chemical_Potential_ev -4.3325

PM7_Electronigativity_ev 4.3325

PM7_Back_Donation_Energy_ev -1.106125

PM7_Electrophilicity_ev 2.121206492259012

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

SMILES c1ccc(cc1)C2c3ccccc3CNC(=N2)CC

Canonical_SMILES CCC1=N[C@@H](c2ccccc2)c2c(CN1)cccc2

InChI 1/C17H18N2/c1-2-16-18-12-14-10-6-7-11-15(14)17(19-16)13-8-4-3-5-9-13/h3-11,17H,2,12H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H18N2/c1-2-16-18-12-14-10-6-7-11-15(14)17(19-16)13-8-4-3-5-9-13/h3-11,17H,2,12H2,1H3,(H,18,19)/t17-/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,4,5,6,7,8,9,14,10,11,12,13,15,19,18/E:(4,5)(8,9)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s11;s10s12;;s13s16;d13s15;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s16;s16;s16;s17;s17;s19;/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;-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;-1.0004,-.4993,0;-.9996,.5007,0;.1262,1.3065,0;

Duplicates CHEMBL112397_s0_p0;CHEMBL1203146_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112397_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112397_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112397_s0_p0.sdf

Formula	C₁₇H₁₈N₂
MW	250.34
InChIKey	IXYUPUSBBCCQKY-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	3.4521
PSA	24.39
MR	86.8957
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.56441
PM7_Total_Energy_ev	-2702.66725
PM7_Electronic_Energy_ev	-20031.14882
PM7_Dipole_Debye	3.6979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.757
PM7_LUMO_Energy_ev	0.092
PM7_COSMO_Area_square_ang	284.64
PM7_COSMO_Volue_cubic_ang	323.25
PM7_Electron_Affinity_ev	-0.092
PM7_Ionization_Energy_ev	8.757
PM7_Energy_Gap_ev	8.849
PM7_Global_Hardness_ev	4.4245
PM7_Global_Softness_ev	0.22601423889705052
PM7_Chemical_Potential_ev	-4.3325
PM7_Electronigativity_ev	4.3325
PM7_Back_Donation_Energy_ev	-1.106125
PM7_Electrophilicity_ev	2.121206492259012
OPENEYE_Name	(5~{S})-3-ethyl-5-phenyl-2,5-dihydro-1~{H}-2,4-benzodiazepine
SMILES	c1ccc(cc1)C2c3ccccc3CNC(=N2)CC
Canonical_SMILES	CCC1=N[C@@H](c2ccccc2)c2c(CN1)cccc2
InChI	1/C17H18N2/c1-2-16-18-12-14-10-6-7-11-15(14)17(19-16)13-8-4-3-5-9-13/h3-11,17H,2,12H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H18N2/c1-2-16-18-12-14-10-6-7-11-15(14)17(19-16)13-8-4-3-5-9-13/h3-11,17H,2,12H2,1H3,(H,18,19)/t17-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,4,5,6,7,8,9,14,10,11,12,13,15,19,18/E:(4,5)(8,9)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s11;s10s12;;s13s16;d13s15;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s16;s16;s16;s17;s17;s19;/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;-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;-1.0004,-.4993,0;-.9996,.5007,0;.1262,1.3065,0;
Duplicates	CHEMBL112397_s0_p0;CHEMBL1203146_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112397_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112397_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112397_s0_p0.sdf