CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197849_p0_t0 (2540751)

Formula C₂₃H₁₈Cl₂N₂O₃

MW 441.31

InChIKey BYAJHNOPZWPHDJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 5.0879

PSA 71.19

MR 118.416

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.98141

PM7_Total_Energy_ev -4858.14234

PM7_Electronic_Energy_ev -38878.0835

PM7_Dipole_Debye 2.43442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.572

PM7_LUMO_Energy_ev -1.846

PM7_COSMO_Area_square_ang 425.08

PM7_COSMO_Volue_cubic_ang 488.29

PM7_Electron_Affinity_ev 1.846

PM7_Ionization_Energy_ev 8.572

PM7_Energy_Gap_ev 6.726

PM7_Global_Hardness_ev 3.363

PM7_Global_Softness_ev 0.29735355337496283

PM7_Chemical_Potential_ev -5.209

PM7_Electronigativity_ev 5.209

PM7_Back_Donation_Energy_ev -0.84075

PM7_Electrophilicity_ev 4.034148230746357

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

SMILES c1ccc(cc1)OCCNC2=C(C(=O)C(=C(C2=O)Cl)c3c4ccccc4[nH]c3C)Cl

Canonical_SMILES O=C1C(=C(Cl)C(=O)C(=C1Cl)c1c(C)[nH]c2c1cccc2)NCCOc1ccccc1

InChI 1/C23H18Cl2N2O3/c1-13-17(15-9-5-6-10-16(15)27-13)18-19(24)23(29)21(20(25)22(18)28)26-11-12-30-14-7-3-2-4-8-14/h2-10,26-27H,11-12H2,1H3

InChI_3D 1S/C23H18Cl2N2O3/c1-13-17(15-9-5-6-10-16(15)27-13)18-19(24)23(29)21(20(25)22(18)28)26-11-12-30-14-7-3-2-4-8-14/h2-10,26-27H,11-12H2,1H3

AuxInfo 1/0/N:21,1,4,5,2,3,8,9,6,7,22,23,14,13,10,12,11,15,17,18,16,19,20,29,30,25,24,26,27,28/E:(3,4)(7,8)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;s10;d7s10;d8s9;d11;s11;;d15;d16;s15s18;s16s17;s14;;s22;s12s14;s16s22;d19;d20;s13s23;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s23;s23;s24;s25;/rC:8.0081,-8.3403,0;;0,1.0058,0;7.0302,-8.1308,0;8.6827,-7.602,0;.868,-.4978,0;.868,1.5138,0;6.7239,-7.1735,0;8.3763,-6.6447,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.3953,-6.4255,0;3.2858,.5023,0;3.2345,-1.9769,0;3.8541,-3.8839,0;4.2174,-2.1873,0;2.8712,-3.6734,0;2.5664,-2.721,0;4.5322,-3.1419,0;4.2858,.5024,0;5.1361,-5.0486,0;6.1134,-5.2608,0;2.6938,1.3169,0;4.1589,-4.8363,0;1.5886,-2.5116,0;5.5101,-3.3513,0;7.0906,-5.4731,0;4.8855,-1.4432,0;2.1999,-4.4146,0;8.1605,-8.8165,0;-.4327,-.2506,0;-.4337,1.2545,0;6.6945,-8.5014,0;9.1711,-7.7089,0;.8677,-.9978,0;.868,2.0138,0;6.2349,-7.0688,0;8.7136,-6.2756,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;5.03,-5.5372,0;5.2423,-4.56,0;6.2195,-4.7722,0;6.0072,-5.7494,0;2.8483,1.7924,0;3.8227,-5.2064,0;

Duplicates CHEMBL5197849_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197849_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197849_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197849_p0_t0.sdf

Formula	C₂₃H₁₈Cl₂N₂O₃
MW	441.31
InChIKey	BYAJHNOPZWPHDJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	5.0879
PSA	71.19
MR	118.416
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.98141
PM7_Total_Energy_ev	-4858.14234
PM7_Electronic_Energy_ev	-38878.0835
PM7_Dipole_Debye	2.43442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.572
PM7_LUMO_Energy_ev	-1.846
PM7_COSMO_Area_square_ang	425.08
PM7_COSMO_Volue_cubic_ang	488.29
PM7_Electron_Affinity_ev	1.846
PM7_Ionization_Energy_ev	8.572
PM7_Energy_Gap_ev	6.726
PM7_Global_Hardness_ev	3.363
PM7_Global_Softness_ev	0.29735355337496283
PM7_Chemical_Potential_ev	-5.209
PM7_Electronigativity_ev	5.209
PM7_Back_Donation_Energy_ev	-0.84075
PM7_Electrophilicity_ev	4.034148230746357
OPENEYE_Name	2,5-dichloro-3-(2-methyl-1~{H}-indol-3-yl)-6-(2-phenoxyethylamino)-1,4-benzoquinone
SMILES	c1ccc(cc1)OCCNC2=C(C(=O)C(=C(C2=O)Cl)c3c4ccccc4[nH]c3C)Cl
Canonical_SMILES	O=C1C(=C(Cl)C(=O)C(=C1Cl)c1c(C)[nH]c2c1cccc2)NCCOc1ccccc1
InChI	1/C23H18Cl2N2O3/c1-13-17(15-9-5-6-10-16(15)27-13)18-19(24)23(29)21(20(25)22(18)28)26-11-12-30-14-7-3-2-4-8-14/h2-10,26-27H,11-12H2,1H3
InChI_3D	1S/C23H18Cl2N2O3/c1-13-17(15-9-5-6-10-16(15)27-13)18-19(24)23(29)21(20(25)22(18)28)26-11-12-30-14-7-3-2-4-8-14/h2-10,26-27H,11-12H2,1H3
AuxInfo	1/0/N:21,1,4,5,2,3,8,9,6,7,22,23,14,13,10,12,11,15,17,18,16,19,20,29,30,25,24,26,27,28/E:(3,4)(7,8)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;s10;d7s10;d8s9;d11;s11;;d15;d16;s15s18;s16s17;s14;;s22;s12s14;s16s22;d19;d20;s13s23;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s23;s23;s24;s25;/rC:8.0081,-8.3403,0;;0,1.0058,0;7.0302,-8.1308,0;8.6827,-7.602,0;.868,-.4978,0;.868,1.5138,0;6.7239,-7.1735,0;8.3763,-6.6447,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.3953,-6.4255,0;3.2858,.5023,0;3.2345,-1.9769,0;3.8541,-3.8839,0;4.2174,-2.1873,0;2.8712,-3.6734,0;2.5664,-2.721,0;4.5322,-3.1419,0;4.2858,.5024,0;5.1361,-5.0486,0;6.1134,-5.2608,0;2.6938,1.3169,0;4.1589,-4.8363,0;1.5886,-2.5116,0;5.5101,-3.3513,0;7.0906,-5.4731,0;4.8855,-1.4432,0;2.1999,-4.4146,0;8.1605,-8.8165,0;-.4327,-.2506,0;-.4337,1.2545,0;6.6945,-8.5014,0;9.1711,-7.7089,0;.8677,-.9978,0;.868,2.0138,0;6.2349,-7.0688,0;8.7136,-6.2756,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;5.03,-5.5372,0;5.2423,-4.56,0;6.2195,-4.7722,0;6.0072,-5.7494,0;2.8483,1.7924,0;3.8227,-5.2064,0;
Duplicates	CHEMBL5197849_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197849_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197849_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197849_p0_t0.sdf