CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107704_s0_p7 (8242)

Formula C₁₉H₁₈Cl₂N₃O₃

MW 407.28

InChIKey QCDSZYXPDCLFRG-WHIUXQOYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 3

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 3.35

logP 1.8091

PSA 84.37

MR 112.632

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.13311

PM7_Total_Energy_ev -4548.18773

PM7_Electronic_Energy_ev -35753.83906

PM7_Dipole_Debye 6.32144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.448

PM7_LUMO_Energy_ev -4.327

PM7_COSMO_Area_square_ang 391.7

PM7_COSMO_Volue_cubic_ang 447.7

PM7_Electron_Affinity_ev 4.327

PM7_Ionization_Energy_ev 12.448

PM7_Energy_Gap_ev 8.121

PM7_Global_Hardness_ev 4.0605

PM7_Global_Softness_ev 0.24627508927471986

PM7_Chemical_Potential_ev -8.3875

PM7_Electronigativity_ev 8.3875

PM7_Back_Donation_Energy_ev -1.015125

PM7_Electrophilicity_ev 8.66274550547962

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

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

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

InChI 1/C19H17Cl2N3O3/c1-27-16(25)8-9-22-18-19(26)23-15-7-6-11(20)10-13(15)17(24-18)12-4-2-3-5-14(12)21/h2-7,10,18,22H,8-9H2,1H3,(H,23,26)/p+1/fC19H18Cl2N3O3/h22-23H/q+1

InChI_3D 1S/C19H17Cl2N3O3/c1-27-16(25)8-9-22-18-19(26)23-15-7-6-11(20)10-13(15)17(24-18)12-4-2-3-5-14(12)21/h2-7,10,18,22H,8-9H2,1H3,(H,23,26)/p+1/t18-/m1/s1

AuxInfo 1/1/N:17,1,2,3,5,6,4,18,19,7,11,8,9,12,10,15,13,16,14,26,27,22,21,20,24,23,25/F:m/rA:45cCCCCCCCCCCCCCCCCCCCNNN+OOOClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;s6d7;d5s8;s8s9;;;s14;;s15;s18;d13s16;s10s14;s16s19;d14;d15;s15s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s19;s19;s21;s22;s22;/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;7.3432,-.3008,0;3.7246,1.4039,0;8.331,-1.7235,0;6.4385,.1254,0;5.5339,.5515,0;3.5069,.4226,0;2.0794,2.1743,0;4.6292,.9777,0;3.5119,3.0868,0;8.1646,.2695,0;7.4264,-1.2973,0;-.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;8.1179,-2.1758,0;8.5441,-1.2712,0;8.7834,-1.9366,0;6.2254,-.327,0;6.6516,.5777,0;5.3208,.0992,0;5.747,1.0039,0;1.8587,2.6229,0;4.4161,.5254,0;4.8423,1.43,0;

Duplicates CHEMBL107704_s0_p7;CHEMBL108819_p7;CHEMBL322930_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107704_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107704_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107704_s0_p7.sdf

Formula	C₁₉H₁₈Cl₂N₃O₃
MW	407.28
InChIKey	QCDSZYXPDCLFRG-WHIUXQOYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	3
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	3.35
logP	1.8091
PSA	84.37
MR	112.632
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.13311
PM7_Total_Energy_ev	-4548.18773
PM7_Electronic_Energy_ev	-35753.83906
PM7_Dipole_Debye	6.32144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.448
PM7_LUMO_Energy_ev	-4.327
PM7_COSMO_Area_square_ang	391.7
PM7_COSMO_Volue_cubic_ang	447.7
PM7_Electron_Affinity_ev	4.327
PM7_Ionization_Energy_ev	12.448
PM7_Energy_Gap_ev	8.121
PM7_Global_Hardness_ev	4.0605
PM7_Global_Softness_ev	0.24627508927471986
PM7_Chemical_Potential_ev	-8.3875
PM7_Electronigativity_ev	8.3875
PM7_Back_Donation_Energy_ev	-1.015125
PM7_Electrophilicity_ev	8.66274550547962
OPENEYE_Name	[(3~{R})-7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-(3-methoxy-3-oxo-propyl)ammonium
SMILES	c1ccc(c(c1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)[NH2+]CCC(=O)OC)Cl
Canonical_SMILES	COC(=O)CC[NH2+][C@@H]1N=C(c2c(NC1=O)ccc(c2)Cl)c1ccccc1Cl
InChI	1/C19H17Cl2N3O3/c1-27-16(25)8-9-22-18-19(26)23-15-7-6-11(20)10-13(15)17(24-18)12-4-2-3-5-14(12)21/h2-7,10,18,22H,8-9H2,1H3,(H,23,26)/p+1/fC19H18Cl2N3O3/h22-23H/q+1
InChI_3D	1S/C19H17Cl2N3O3/c1-27-16(25)8-9-22-18-19(26)23-15-7-6-11(20)10-13(15)17(24-18)12-4-2-3-5-14(12)21/h2-7,10,18,22H,8-9H2,1H3,(H,23,26)/p+1/t18-/m1/s1
AuxInfo	1/1/N:17,1,2,3,5,6,4,18,19,7,11,8,9,12,10,15,13,16,14,26,27,22,21,20,24,23,25/F:m/rA:45cCCCCCCCCCCCCCCCCCCCNNN+OOOClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;s6d7;d5s8;s8s9;;;s14;;s15;s18;d13s16;s10s14;s16s19;d14;d15;s15s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s19;s19;s21;s22;s22;/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;7.3432,-.3008,0;3.7246,1.4039,0;8.331,-1.7235,0;6.4385,.1254,0;5.5339,.5515,0;3.5069,.4226,0;2.0794,2.1743,0;4.6292,.9777,0;3.5119,3.0868,0;8.1646,.2695,0;7.4264,-1.2973,0;-.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;8.1179,-2.1758,0;8.5441,-1.2712,0;8.7834,-1.9366,0;6.2254,-.327,0;6.6516,.5777,0;5.3208,.0992,0;5.747,1.0039,0;1.8587,2.6229,0;4.4161,.5254,0;4.8423,1.43,0;
Duplicates	CHEMBL107704_s0_p7;CHEMBL108819_p7;CHEMBL322930_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107704_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107704_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107704_s0_p7.sdf