CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108080_p7 (8643)

Formula C₁₈H₁₆Cl₂N₃O₃

MW 393.25

InChIKey SQKWAGXVJGPJIT-RLFYOLTJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 1.419

PSA 84.37

MR 107.825

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.5955

PM7_Total_Energy_ev -4398.05261

PM7_Electronic_Energy_ev -33899.74944

PM7_Dipole_Debye 5.10305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.455

PM7_LUMO_Energy_ev -4.338

PM7_COSMO_Area_square_ang 372.79

PM7_COSMO_Volue_cubic_ang 433.36

PM7_Electron_Affinity_ev 4.338

PM7_Ionization_Energy_ev 12.455

PM7_Energy_Gap_ev 8.117

PM7_Global_Hardness_ev 4.0585

PM7_Global_Softness_ev 0.24639645189109277

PM7_Chemical_Potential_ev -8.3965

PM7_Electronigativity_ev 8.3965

PM7_Back_Donation_Energy_ev -1.014625

PM7_Electrophilicity_ev 8.685624276210422

OPENEYE_Name [(3~{R})-7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-(2-methoxy-2-oxo-ethyl)ammonium

SMILES c1ccc(c(c1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)[NH2+]CC(=O)OC)Cl

Canonical_SMILES COC(=O)C[NH2+][C@@H]1N=C(c2c(NC1=O)ccc(c2)Cl)c1ccccc1Cl

InChI 1/C18H15Cl2N3O3/c1-26-15(24)9-21-17-18(25)22-14-7-6-10(19)8-12(14)16(23-17)11-4-2-3-5-13(11)20/h2-8,17,21H,9H2,1H3,(H,22,25)/p+1/fC18H16Cl2N3O3/h21-22H/q+1

InChI_3D 1S/C18H15Cl2N3O3/c1-26-15(24)9-21-17-18(25)22-14-7-6-10(19)8-12(14)16(23-17)11-4-2-3-5-13(11)20/h2-8,17,21H,9H2,1H3,(H,22,25)/p+1/t17-/m1/s1

AuxInfo 1/1/N:17,1,2,3,5,6,4,7,18,11,8,9,12,10,15,13,16,14,25,26,21,20,19,23,22,24/F:m/rA:42cCCCCCCCCCCCCCCCCCCNNN+OOOClClHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;s6d7;d5s8;s8s9;;;s14;;s15;d13s16;s10s14;s16s18;d14;d15;s15s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s20;s21;s21;/rC:1.766,-3.2838,0;2.6346,-3.7793,0;1.755,-2.2838,0;.5003,1.6662,0;3.5011,-3.2697,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;;3.4989,-2.2646,0;2.6022,-.0243,0;3.0873,2.1814,0;6.4385,.1254,0;3.7246,1.4039,0;7.1767,1.6922,0;5.5339,.5515,0;3.5069,.4226,0;2.0794,2.1743,0;4.6292,.9777,0;3.5119,3.0868,0;6.5218,-.8712,0;7.2599,.6957,0;-.7278,-.6857,0;4.3608,-1.7576,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.3855,2.1528,0;3.9353,-3.5175,0;-.711,1.1223,0;1.081,-.7769,0;4.032,1.7982,0;7.6749,1.7339,0;6.6784,1.6506,0;7.1351,2.1905,0;5.3208,.0992,0;5.747,1.0039,0;1.8587,2.6229,0;4.8423,1.43,0;4.4161,.5254,0;

Duplicates CHEMBL108080_p7;CHEMBL108233_p7;CHEMBL327124_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108080_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108080_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108080_p7.sdf

Formula	C₁₈H₁₆Cl₂N₃O₃
MW	393.25
InChIKey	SQKWAGXVJGPJIT-RLFYOLTJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	1.419
PSA	84.37
MR	107.825
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.5955
PM7_Total_Energy_ev	-4398.05261
PM7_Electronic_Energy_ev	-33899.74944
PM7_Dipole_Debye	5.10305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.455
PM7_LUMO_Energy_ev	-4.338
PM7_COSMO_Area_square_ang	372.79
PM7_COSMO_Volue_cubic_ang	433.36
PM7_Electron_Affinity_ev	4.338
PM7_Ionization_Energy_ev	12.455
PM7_Energy_Gap_ev	8.117
PM7_Global_Hardness_ev	4.0585
PM7_Global_Softness_ev	0.24639645189109277
PM7_Chemical_Potential_ev	-8.3965
PM7_Electronigativity_ev	8.3965
PM7_Back_Donation_Energy_ev	-1.014625
PM7_Electrophilicity_ev	8.685624276210422
OPENEYE_Name	[(3~{R})-7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-(2-methoxy-2-oxo-ethyl)ammonium
SMILES	c1ccc(c(c1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)[NH2+]CC(=O)OC)Cl
Canonical_SMILES	COC(=O)C[NH2+][C@@H]1N=C(c2c(NC1=O)ccc(c2)Cl)c1ccccc1Cl
InChI	1/C18H15Cl2N3O3/c1-26-15(24)9-21-17-18(25)22-14-7-6-10(19)8-12(14)16(23-17)11-4-2-3-5-13(11)20/h2-8,17,21H,9H2,1H3,(H,22,25)/p+1/fC18H16Cl2N3O3/h21-22H/q+1
InChI_3D	1S/C18H15Cl2N3O3/c1-26-15(24)9-21-17-18(25)22-14-7-6-10(19)8-12(14)16(23-17)11-4-2-3-5-13(11)20/h2-8,17,21H,9H2,1H3,(H,22,25)/p+1/t17-/m1/s1
AuxInfo	1/1/N:17,1,2,3,5,6,4,7,18,11,8,9,12,10,15,13,16,14,25,26,21,20,19,23,22,24/F:m/rA:42cCCCCCCCCCCCCCCCCCCNNN+OOOClClHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;s6d7;d5s8;s8s9;;;s14;;s15;d13s16;s10s14;s16s18;d14;d15;s15s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s20;s21;s21;/rC:1.766,-3.2838,0;2.6346,-3.7793,0;1.755,-2.2838,0;.5003,1.6662,0;3.5011,-3.2697,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;;3.4989,-2.2646,0;2.6022,-.0243,0;3.0873,2.1814,0;6.4385,.1254,0;3.7246,1.4039,0;7.1767,1.6922,0;5.5339,.5515,0;3.5069,.4226,0;2.0794,2.1743,0;4.6292,.9777,0;3.5119,3.0868,0;6.5218,-.8712,0;7.2599,.6957,0;-.7278,-.6857,0;4.3608,-1.7576,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.3855,2.1528,0;3.9353,-3.5175,0;-.711,1.1223,0;1.081,-.7769,0;4.032,1.7982,0;7.6749,1.7339,0;6.6784,1.6506,0;7.1351,2.1905,0;5.3208,.0992,0;5.747,1.0039,0;1.8587,2.6229,0;4.8423,1.43,0;4.4161,.5254,0;
Duplicates	CHEMBL108080_p7;CHEMBL108233_p7;CHEMBL327124_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108080_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108080_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108080_p7.sdf