CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112133_s0_p7 (13275)

Formula C₂₄H₂₄ClN₂

MW 375.92

InChIKey ZMGJMFUZMUYSJM-UJLVAEBHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

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 1

XLogP3 0

XLogP 5.84

logP 5.4938

PSA 27.09

MR 122.257

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 201.52565

PM7_Total_Energy_ev -3904.42766

PM7_Electronic_Energy_ev -35613.26776

PM7_Dipole_Debye 9.33076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.206

PM7_LUMO_Energy_ev -3.627

PM7_COSMO_Area_square_ang 358.05

PM7_COSMO_Volue_cubic_ang 471.73

PM7_Electron_Affinity_ev 3.627

PM7_Ionization_Energy_ev 12.206

PM7_Energy_Gap_ev 8.579

PM7_Global_Hardness_ev 4.2895

PM7_Global_Softness_ev 0.23312740412635505

PM7_Chemical_Potential_ev -7.9165

PM7_Electronigativity_ev 7.9165

PM7_Back_Donation_Energy_ev -1.072375

PM7_Electrophilicity_ev 7.305160537358667

OPENEYE_Name (5~{R})-3-[2-(4-chlorophenyl)ethyl]-2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-4-ium

SMILES c1ccc(cc1)C2c3ccccc3CN(C(=[NH+]2)CCc4ccc(cc4)Cl)C

Canonical_SMILES Clc1ccc(cc1)CCC1=[NH][C@H](c2ccccc2)c2c(CN1C)cccc2

InChI 1/C24H23ClN2/c1-27-17-20-9-5-6-10-22(20)24(19-7-3-2-4-8-19)26-23(27)16-13-18-11-14-21(25)15-12-18/h2-12,14-15,24H,13,16-17H2,1H3/p+1/fC24H24ClN2/h26H/q+1

InChI_3D 1S/C24H24ClN2/c1-27-17-20-9-5-6-10-22(20)24(19-7-3-2-4-8-19)26-23(27)16-13-18-11-14-21(25)15-12-18/h2-12,14-15,24,26H,13,16-17H2,1H3/t24-/m1/s1

AuxInfo 1/1/N:22,1,2,3,4,5,6,7,8,9,10,11,23,12,13,24,20,17,14,15,18,16,19,21,27,25,26/E:(3,4)(7,8)(11,12)(14,15)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCN+NClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d10;s11;d6s7;d8;d9s15;s10d11;s12d13;;s15;s14s16;;s17;s19s23;d19s21;s19s20s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;/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;-3.4981,-.865,0;-3.4969,.87,0;-4.5033,-.8642,0;-4.5021,.8708,0;.6683,-2.7146,0;2.222,.5029,0;2.2192,-.5026,0;-3,.0022,0;-5.0104,.0036,0;;1.429,1.1418,0;1.4241,-1.1362,0;-.6542,2.2829,0;-2,.0015,0;-1,.0007,0;.436,-.9143,0;.4384,.9159,0;-6.0104,.0044,0;-.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;-3.2478,-1.2978,0;-3.2459,1.3025,0;-4.7524,-1.2978,0;-4.7505,1.3047,0;1.2129,1.5927,0;1.821,1.4522,0;1.8153,-1.4476,0;-.2636,2.5951,0;-1.0448,1.9707,0;-.9664,2.6735,0;-1.9996,.5015,0;-2.0004,-.4985,0;-1.0004,-.4993,0;-.9996,.5007,0;.1242,-1.3052,0;

Duplicates CHEMBL112133_s0_p7;CHEMBL1794847_m1_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112133_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112133_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112133_s0_p7.sdf

Formula	C₂₄H₂₄ClN₂
MW	375.92
InChIKey	ZMGJMFUZMUYSJM-UJLVAEBHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
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	1
XLogP3	0
XLogP	5.84
logP	5.4938
PSA	27.09
MR	122.257
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	201.52565
PM7_Total_Energy_ev	-3904.42766
PM7_Electronic_Energy_ev	-35613.26776
PM7_Dipole_Debye	9.33076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.206
PM7_LUMO_Energy_ev	-3.627
PM7_COSMO_Area_square_ang	358.05
PM7_COSMO_Volue_cubic_ang	471.73
PM7_Electron_Affinity_ev	3.627
PM7_Ionization_Energy_ev	12.206
PM7_Energy_Gap_ev	8.579
PM7_Global_Hardness_ev	4.2895
PM7_Global_Softness_ev	0.23312740412635505
PM7_Chemical_Potential_ev	-7.9165
PM7_Electronigativity_ev	7.9165
PM7_Back_Donation_Energy_ev	-1.072375
PM7_Electrophilicity_ev	7.305160537358667
OPENEYE_Name	(5~{R})-3-[2-(4-chlorophenyl)ethyl]-2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-4-ium
SMILES	c1ccc(cc1)C2c3ccccc3CN(C(=[NH+]2)CCc4ccc(cc4)Cl)C
Canonical_SMILES	Clc1ccc(cc1)CCC1=[NH][C@H](c2ccccc2)c2c(CN1C)cccc2
InChI	1/C24H23ClN2/c1-27-17-20-9-5-6-10-22(20)24(19-7-3-2-4-8-19)26-23(27)16-13-18-11-14-21(25)15-12-18/h2-12,14-15,24H,13,16-17H2,1H3/p+1/fC24H24ClN2/h26H/q+1
InChI_3D	1S/C24H24ClN2/c1-27-17-20-9-5-6-10-22(20)24(19-7-3-2-4-8-19)26-23(27)16-13-18-11-14-21(25)15-12-18/h2-12,14-15,24,26H,13,16-17H2,1H3/t24-/m1/s1
AuxInfo	1/1/N:22,1,2,3,4,5,6,7,8,9,10,11,23,12,13,24,20,17,14,15,18,16,19,21,27,25,26/E:(3,4)(7,8)(11,12)(14,15)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCN+NClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d10;s11;d6s7;d8;d9s15;s10d11;s12d13;;s15;s14s16;;s17;s19s23;d19s21;s19s20s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;/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;-3.4981,-.865,0;-3.4969,.87,0;-4.5033,-.8642,0;-4.5021,.8708,0;.6683,-2.7146,0;2.222,.5029,0;2.2192,-.5026,0;-3,.0022,0;-5.0104,.0036,0;;1.429,1.1418,0;1.4241,-1.1362,0;-.6542,2.2829,0;-2,.0015,0;-1,.0007,0;.436,-.9143,0;.4384,.9159,0;-6.0104,.0044,0;-.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;-3.2478,-1.2978,0;-3.2459,1.3025,0;-4.7524,-1.2978,0;-4.7505,1.3047,0;1.2129,1.5927,0;1.821,1.4522,0;1.8153,-1.4476,0;-.2636,2.5951,0;-1.0448,1.9707,0;-.9664,2.6735,0;-1.9996,.5015,0;-2.0004,-.4985,0;-1.0004,-.4993,0;-.9996,.5007,0;.1242,-1.3052,0;
Duplicates	CHEMBL112133_s0_p7;CHEMBL1794847_m1_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112133_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112133_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112133_s0_p7.sdf