CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190428_p0_t0 (2532649)

Formula C₁₉H₁₆Cl₂N₂O₃

MW 391.25

InChIKey QGROEQOAPSQCOH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 3.2985

PSA 62.4

MR 104.998

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.53851

PM7_Total_Energy_ev -4339.86486

PM7_Electronic_Energy_ev -34309.96933

PM7_Dipole_Debye 5.22842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.658

PM7_LUMO_Energy_ev -1.87

PM7_COSMO_Area_square_ang 354.48

PM7_COSMO_Volue_cubic_ang 427.73

PM7_Electron_Affinity_ev 1.87

PM7_Ionization_Energy_ev 8.658

PM7_Energy_Gap_ev 6.788

PM7_Global_Hardness_ev 3.394

PM7_Global_Softness_ev 0.2946375957572186

PM7_Chemical_Potential_ev -5.264

PM7_Electronigativity_ev 5.264

PM7_Back_Donation_Energy_ev -0.8485

PM7_Electrophilicity_ev 4.0821591043017085

OPENEYE_Name 2,6-dichloro-3-(2-methyl-1~{H}-indol-3-yl)-5-morpholino-1,4-benzoquinone

SMILES c1ccc2c(c1)c(c([nH]2)C)C3=C(C(=O)C(=C(C3=O)N4CCOCC4)Cl)Cl

Canonical_SMILES ClC1=C(C(=O)C(=C(C1=O)Cl)N1CCOCC1)c1c(C)[nH]c2c1cccc2

InChI 1/C19H16Cl2N2O3/c1-10-13(11-4-2-3-5-12(11)22-10)14-15(20)19(25)16(21)17(18(14)24)23-6-8-26-9-7-23/h2-5,22H,6-9H2,1H3

InChI_3D 1S/C19H16Cl2N2O3/c1-10-13(11-4-2-3-5-12(11)22-10)14-15(20)19(25)16(21)17(18(14)24)23-6-8-26-9-7-23/h2-5,22H,6-9H2,1H3

AuxInfo 1/0/N:19,1,2,3,4,15,16,17,18,8,5,7,6,9,11,12,10,13,14,25,26,20,21,22,23,24/E:(6,7)(8,9)/rA:42nCCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;d9;d10;s9s10;s11s12;;;s15;s16;s8;s7s8;s10s15s16;d13;d14;s17s18;s11;s12;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;3.2345,-1.9769,0;2.8712,-3.6734,0;4.2174,-2.1873,0;3.8541,-3.8839,0;2.5664,-2.721,0;4.5322,-3.1419,0;2.5089,-5.3657,0;1.223,-4.2009,0;1.8341,-6.1107,0;.5481,-4.946,0;4.2858,.5024,0;2.6938,1.3169,0;2.1999,-4.4146,0;1.5886,-2.5116,0;5.5101,-3.3513,0;.8503,-5.9046,0;4.8855,-1.4432,0;4.1589,-4.8363,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.9506,-5.1314,0;2.8159,-5.7603,0;.8,-3.9343,0;1.4125,-3.7383,0;2.2578,-6.3761,0;1.6472,-6.5745,0;.1051,-5.1777,0;.2423,-4.5505,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;2.8483,1.7924,0;

Duplicates CHEMBL5190428_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190428_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190428_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190428_p0_t0.sdf

Formula	C₁₉H₁₆Cl₂N₂O₃
MW	391.25
InChIKey	QGROEQOAPSQCOH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	3.2985
PSA	62.4
MR	104.998
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.53851
PM7_Total_Energy_ev	-4339.86486
PM7_Electronic_Energy_ev	-34309.96933
PM7_Dipole_Debye	5.22842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.658
PM7_LUMO_Energy_ev	-1.87
PM7_COSMO_Area_square_ang	354.48
PM7_COSMO_Volue_cubic_ang	427.73
PM7_Electron_Affinity_ev	1.87
PM7_Ionization_Energy_ev	8.658
PM7_Energy_Gap_ev	6.788
PM7_Global_Hardness_ev	3.394
PM7_Global_Softness_ev	0.2946375957572186
PM7_Chemical_Potential_ev	-5.264
PM7_Electronigativity_ev	5.264
PM7_Back_Donation_Energy_ev	-0.8485
PM7_Electrophilicity_ev	4.0821591043017085
OPENEYE_Name	2,6-dichloro-3-(2-methyl-1~{H}-indol-3-yl)-5-morpholino-1,4-benzoquinone
SMILES	c1ccc2c(c1)c(c([nH]2)C)C3=C(C(=O)C(=C(C3=O)N4CCOCC4)Cl)Cl
Canonical_SMILES	ClC1=C(C(=O)C(=C(C1=O)Cl)N1CCOCC1)c1c(C)[nH]c2c1cccc2
InChI	1/C19H16Cl2N2O3/c1-10-13(11-4-2-3-5-12(11)22-10)14-15(20)19(25)16(21)17(18(14)24)23-6-8-26-9-7-23/h2-5,22H,6-9H2,1H3
InChI_3D	1S/C19H16Cl2N2O3/c1-10-13(11-4-2-3-5-12(11)22-10)14-15(20)19(25)16(21)17(18(14)24)23-6-8-26-9-7-23/h2-5,22H,6-9H2,1H3
AuxInfo	1/0/N:19,1,2,3,4,15,16,17,18,8,5,7,6,9,11,12,10,13,14,25,26,20,21,22,23,24/E:(6,7)(8,9)/rA:42nCCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;d9;d10;s9s10;s11s12;;;s15;s16;s8;s7s8;s10s15s16;d13;d14;s17s18;s11;s12;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;3.2345,-1.9769,0;2.8712,-3.6734,0;4.2174,-2.1873,0;3.8541,-3.8839,0;2.5664,-2.721,0;4.5322,-3.1419,0;2.5089,-5.3657,0;1.223,-4.2009,0;1.8341,-6.1107,0;.5481,-4.946,0;4.2858,.5024,0;2.6938,1.3169,0;2.1999,-4.4146,0;1.5886,-2.5116,0;5.5101,-3.3513,0;.8503,-5.9046,0;4.8855,-1.4432,0;4.1589,-4.8363,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.9506,-5.1314,0;2.8159,-5.7603,0;.8,-3.9343,0;1.4125,-3.7383,0;2.2578,-6.3761,0;1.6472,-6.5745,0;.1051,-5.1777,0;.2423,-4.5505,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;2.8483,1.7924,0;
Duplicates	CHEMBL5190428_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190428_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190428_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190428_p0_t0.sdf