CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197849_p0_t1 (2540752)

Formula C₂₃H₁₈Cl₂N₂O₃

MW 441.31

InChIKey RDVOEKDTJNQMJL-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 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 3.75

PSA 74.08

MR 122.833

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.19729

PM7_Total_Energy_ev -4856.68194

PM7_Electronic_Energy_ev -39092.93523

PM7_Dipole_Debye 5.69268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.499

PM7_LUMO_Energy_ev -1.5

PM7_COSMO_Area_square_ang 420.93

PM7_COSMO_Volue_cubic_ang 486.53

PM7_Electron_Affinity_ev 1.5

PM7_Ionization_Energy_ev 8.499

PM7_Energy_Gap_ev 6.999

PM7_Global_Hardness_ev 3.4995

PM7_Global_Softness_ev 0.2857551078725532

PM7_Chemical_Potential_ev -4.9995

PM7_Electronigativity_ev 4.9995

PM7_Back_Donation_Energy_ev -0.874875

PM7_Electrophilicity_ev 3.5712244963566224

OPENEYE_Name 2,5-dichloro-3-(2-methyleneindol-3-yl)-6-(2-phenoxyethylamino)benzene-1,4-diol

SMILES c1ccc(cc1)OCCNc2c(c(c(c(c2Cl)O)C3=c4ccccc4=NC3=C)Cl)O

Canonical_SMILES Clc1c(O)c(NCCOc2ccccc2)c(c(c1C1=c2ccccc2=NC1=C)O)Cl

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/h2-10,26,28-29H,1,11-12H2

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/h2-10,26,28-29H,1,11-12H2

AuxInfo 1/0/N:21,1,2,3,13,14,4,5,15,16,22,23,20,8,18,19,17,6,11,12,7,9,10,29,30,25,24,26,27,28/E:(3,4)(7,8)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s6d10;d7s9;;s13;d13;d14;s6;s15d17;s16s18;s17;d20;;s22;d19s20;s7s22;s9;s10;s8s23;s11;s12;s1;s2;s3;s4;s5;s13;s14;s15;s16;s21;s21;s22;s22;s23;s23;s25;s26;s27;/rC:3.1121,-9.9308,0;3.7802,-9.1867,0;2.1325,-9.73,0;3.4654,-8.232,0;1.8177,-8.7753,0;3.2345,-1.9769,0;3.8539,-3.884,0;2.4826,-8.0215,0;2.5629,-2.7248,0;4.5255,-3.136,0;4.2124,-2.1863,0;2.8692,-3.6822,0;;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;3.5012,-5.5797,0;2.8353,-6.3258,0;2.6938,1.3169,0;4.1671,-4.8337,0;1.5851,-2.5154,0;5.5042,-3.3411,0;2.1694,-7.0718,0;4.8805,-1.4422,0;2.2012,-4.4262,0;3.2687,-10.4056,0;4.2696,-9.2892,0;1.8001,-10.1035,0;3.7995,-7.86,0;1.3279,-8.675,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.5358,.9354,0;4.5358,.0694,0;3.8742,-5.9127,0;3.1282,-5.2468,0;2.4623,-5.9928,0;3.2083,-6.6587,0;4.6566,-4.9355,0;1.25,-2.8865,0;5.6601,-3.8162,0;

Duplicates CHEMBL5197849_p0_t1;CHEMBL5197849_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197849_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197849_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197849_p0_t1.sdf

Formula	C₂₃H₁₈Cl₂N₂O₃
MW	441.31
InChIKey	RDVOEKDTJNQMJL-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	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	3.75
PSA	74.08
MR	122.833
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.19729
PM7_Total_Energy_ev	-4856.68194
PM7_Electronic_Energy_ev	-39092.93523
PM7_Dipole_Debye	5.69268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.499
PM7_LUMO_Energy_ev	-1.5
PM7_COSMO_Area_square_ang	420.93
PM7_COSMO_Volue_cubic_ang	486.53
PM7_Electron_Affinity_ev	1.5
PM7_Ionization_Energy_ev	8.499
PM7_Energy_Gap_ev	6.999
PM7_Global_Hardness_ev	3.4995
PM7_Global_Softness_ev	0.2857551078725532
PM7_Chemical_Potential_ev	-4.9995
PM7_Electronigativity_ev	4.9995
PM7_Back_Donation_Energy_ev	-0.874875
PM7_Electrophilicity_ev	3.5712244963566224
OPENEYE_Name	2,5-dichloro-3-(2-methyleneindol-3-yl)-6-(2-phenoxyethylamino)benzene-1,4-diol
SMILES	c1ccc(cc1)OCCNc2c(c(c(c(c2Cl)O)C3=c4ccccc4=NC3=C)Cl)O
Canonical_SMILES	Clc1c(O)c(NCCOc2ccccc2)c(c(c1C1=c2ccccc2=NC1=C)O)Cl
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/h2-10,26,28-29H,1,11-12H2
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/h2-10,26,28-29H,1,11-12H2
AuxInfo	1/0/N:21,1,2,3,13,14,4,5,15,16,22,23,20,8,18,19,17,6,11,12,7,9,10,29,30,25,24,26,27,28/E:(3,4)(7,8)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s6d10;d7s9;;s13;d13;d14;s6;s15d17;s16s18;s17;d20;;s22;d19s20;s7s22;s9;s10;s8s23;s11;s12;s1;s2;s3;s4;s5;s13;s14;s15;s16;s21;s21;s22;s22;s23;s23;s25;s26;s27;/rC:3.1121,-9.9308,0;3.7802,-9.1867,0;2.1325,-9.73,0;3.4654,-8.232,0;1.8177,-8.7753,0;3.2345,-1.9769,0;3.8539,-3.884,0;2.4826,-8.0215,0;2.5629,-2.7248,0;4.5255,-3.136,0;4.2124,-2.1863,0;2.8692,-3.6822,0;;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;3.5012,-5.5797,0;2.8353,-6.3258,0;2.6938,1.3169,0;4.1671,-4.8337,0;1.5851,-2.5154,0;5.5042,-3.3411,0;2.1694,-7.0718,0;4.8805,-1.4422,0;2.2012,-4.4262,0;3.2687,-10.4056,0;4.2696,-9.2892,0;1.8001,-10.1035,0;3.7995,-7.86,0;1.3279,-8.675,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.5358,.9354,0;4.5358,.0694,0;3.8742,-5.9127,0;3.1282,-5.2468,0;2.4623,-5.9928,0;3.2083,-6.6587,0;4.6566,-4.9355,0;1.25,-2.8865,0;5.6601,-3.8162,0;
Duplicates	CHEMBL5197849_p0_t1;CHEMBL5197849_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197849_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197849_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197849_p0_t1.sdf