CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112078_s0_p7 (13208)

Formula C₁₈H₂₁N₂

MW 265.38

InChIKey WXIRADDCDHBYHR-DAJQPXJPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 3.6176

PSA 27.09

MR 92.7597

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.01126

PM7_Total_Energy_ev -2860.20481

PM7_Electronic_Energy_ev -22561.15726

PM7_Dipole_Debye 6.5158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.678

PM7_LUMO_Energy_ev -3.714

PM7_COSMO_Area_square_ang 298.15

PM7_COSMO_Volue_cubic_ang 348.04

PM7_Electron_Affinity_ev 3.714

PM7_Ionization_Energy_ev 12.678

PM7_Energy_Gap_ev 8.964

PM7_Global_Hardness_ev 4.482

PM7_Global_Softness_ev 0.22311468094600626

PM7_Chemical_Potential_ev -8.196

PM7_Electronigativity_ev 8.196

PM7_Back_Donation_Energy_ev -1.1205

PM7_Electrophilicity_ev 7.4937991967871485

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

SMILES c1ccc(cc1)C2c3ccccc3CN(C(=[NH+]2)CC)C

Canonical_SMILES CCC1=[NH][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/p+1/fC18H21N2/h19H/q+1

InChI_3D 1S/C18H21N2/c1-3-17-19-18(14-9-5-4-6-10-14)16-12-8-7-11-15(16)13-20(17)2/h4-12,18-19H,3,13H2,1-2H3/t18-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-.2,-4.5278,0;-.7675,-3.7044,0;.7973,-4.4538,0;3.9596,.4979,0;3.9567,-.5076,0;-.3334,-2.7978,0;1.2314,-3.5471,0;3.0895,1.006,0;3.0837,-1.0052,0;.6683,-2.7146,0;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;-.4159,-4.9788,0;-1.266,-3.7436,0;1.0793,-4.8667,0;4.3936,.7462,0;4.3887,-.7594,0;-.6172,-2.3861,0;1.7301,-3.5101,0;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;.1242,-1.3052,0;

Duplicates CHEMBL112078_s0_p7;CHEMBL1203143_m2_s0_p7;CHEMBL1788310_m2_p7;CHEMBL1789886_p7;CHEMBL2092943_m2_p7;CHEMBL2109973_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112078_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112078_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112078_s0_p7.sdf

Formula	C₁₈H₂₁N₂
MW	265.38
InChIKey	WXIRADDCDHBYHR-DAJQPXJPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	3.6176
PSA	27.09
MR	92.7597
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.01126
PM7_Total_Energy_ev	-2860.20481
PM7_Electronic_Energy_ev	-22561.15726
PM7_Dipole_Debye	6.5158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.678
PM7_LUMO_Energy_ev	-3.714
PM7_COSMO_Area_square_ang	298.15
PM7_COSMO_Volue_cubic_ang	348.04
PM7_Electron_Affinity_ev	3.714
PM7_Ionization_Energy_ev	12.678
PM7_Energy_Gap_ev	8.964
PM7_Global_Hardness_ev	4.482
PM7_Global_Softness_ev	0.22311468094600626
PM7_Chemical_Potential_ev	-8.196
PM7_Electronigativity_ev	8.196
PM7_Back_Donation_Energy_ev	-1.1205
PM7_Electrophilicity_ev	7.4937991967871485
OPENEYE_Name	(5~{S})-3-ethyl-2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-4-ium
SMILES	c1ccc(cc1)C2c3ccccc3CN(C(=[NH+]2)CC)C
Canonical_SMILES	CCC1=[NH][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/p+1/fC18H21N2/h19H/q+1
InChI_3D	1S/C18H21N2/c1-3-17-19-18(14-9-5-4-6-10-14)16-12-8-7-11-15(16)13-20(17)2/h4-12,18-19H,3,13H2,1-2H3/t18-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-.2,-4.5278,0;-.7675,-3.7044,0;.7973,-4.4538,0;3.9596,.4979,0;3.9567,-.5076,0;-.3334,-2.7978,0;1.2314,-3.5471,0;3.0895,1.006,0;3.0837,-1.0052,0;.6683,-2.7146,0;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;-.4159,-4.9788,0;-1.266,-3.7436,0;1.0793,-4.8667,0;4.3936,.7462,0;4.3887,-.7594,0;-.6172,-2.3861,0;1.7301,-3.5101,0;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;.1242,-1.3052,0;
Duplicates	CHEMBL112078_s0_p7;CHEMBL1203143_m2_s0_p7;CHEMBL1788310_m2_p7;CHEMBL1789886_p7;CHEMBL2092943_m2_p7;CHEMBL2109973_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112078_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112078_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112078_s0_p7.sdf