CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189964_p0_t1 (2532114)

Formula C₂₅H₂₁Cl₂N₂O₄

MW 484.36

InChIKey JHZVMRLKGANCFU-NKUTXOJYNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.01

logP 3.9309

PSA 83.31

MR 134.291

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.20412

PM7_Total_Energy_ev -5439.89258

PM7_Electronic_Energy_ev -46489.89782

PM7_Dipole_Debye 14.89998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.221

PM7_LUMO_Energy_ev 0.725

PM7_COSMO_Area_square_ang 458.03

PM7_COSMO_Volue_cubic_ang 538.43

PM7_Electron_Affinity_ev -0.725

PM7_Ionization_Energy_ev 4.221

PM7_Energy_Gap_ev 4.946

PM7_Global_Hardness_ev 2.473

PM7_Global_Softness_ev 0.4043671653861706

PM7_Chemical_Potential_ev -1.748

PM7_Electronigativity_ev 1.748

PM7_Back_Donation_Energy_ev -0.61825

PM7_Electrophilicity_ev 0.617772745653053

OPENEYE_Name 2,6-dichloro-3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-hydroxy-5-(2-methyleneindol-3-yl)phenolate

SMILES c1cc(c(cc1CCNc2c(c(c(c(c2Cl)[O-])Cl)C3=c4ccccc4=NC3=C)O)OC)OC

Canonical_SMILES COc1cc(CCNc2c(Cl)c(O)c(c(c2O)C2=c3ccccc3=NC2=C)Cl)ccc1OC

InChI 1/C25H22Cl2N2O4/c1-13-19(15-6-4-5-7-16(15)29-13)20-21(26)25(31)22(27)23(24(20)30)28-11-10-14-8-9-17(32-2)18(12-14)33-3/h4-9,12,28,30-31H,1,10-11H2,2-3H3/p-1/fC25H21Cl2N2O4/h31h/q-1

InChI_3D 1S/C25H22Cl2N2O4/c1-13-19(15-6-4-5-7-16(15)29-13)20-21(26)25(31)22(27)23(24(20)30)28-11-10-14-8-9-17(32-2)18(12-14)33-3/h4-9,12,28,30-31H,1,10-11H2,2-3H3

AuxInfo 1/1/N:21,22,23,13,14,15,16,1,2,24,25,3,20,5,18,19,8,9,17,4,11,12,6,10,7,32,33,27,26,29,28,30,31/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNO-OOOClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;s2;s3d8;d4s6;s4d7;d6s7;;s13;d13;d14;s4;s15d17;s16s18;s17;d20;;;s5;s24;d19s20;s6s25;s7;s10;s8s22;s9s23;s11;s12;s1;s2;s3;s13;s14;s15;s16;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s27;s29;/rC:-1.2695,-2.1178,0;-2.2461,-1.9027,0;-1.6378,-3.8134,0;3.0028,-1.2636,0;-.9619,-3.0694,0;2.642,-2.9608,0;4.2921,-2.4247,0;-2.922,-2.6467,0;-2.6213,-3.6058,0;2.3314,-2.0048,0;3.9815,-1.4687,0;3.6239,-3.1756,0;;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;5.0358,.5024,0;-4.2006,-1.4783,0;-4.271,-4.1337,0;.0156,-3.2802,0;.9931,-3.4911,0;2.6938,1.3169,0;1.9706,-3.7019,0;5.2709,-2.6298,0;1.3536,-1.7954,0;-3.8986,-2.4316,0;-3.2938,-4.346,0;4.6496,-.7246,0;3.9329,-4.1267,0;-.9332,-1.7477,0;-2.3978,-1.4263,0;-1.484,-4.2891,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.2858,.9354,0;5.2858,.0694,0;-3.7239,-1.3273,0;-4.6772,-1.6292,0;-4.3516,-1.0016,0;-4.1648,-3.6451,0;-4.3771,-4.6223,0;-4.7596,-4.0276,0;-.0898,-3.769,0;.121,-2.7915,0;.8877,-3.9798,0;1.0986,-3.0023,0;2.1237,-4.1779,0;1.0185,-2.1665,0;

Duplicates CHEMBL5189964_p0_t1;CHEMBL5189964_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189964_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189964_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189964_p0_t1.sdf

Formula	C₂₅H₂₁Cl₂N₂O₄
MW	484.36
InChIKey	JHZVMRLKGANCFU-NKUTXOJYNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.01
logP	3.9309
PSA	83.31
MR	134.291
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.20412
PM7_Total_Energy_ev	-5439.89258
PM7_Electronic_Energy_ev	-46489.89782
PM7_Dipole_Debye	14.89998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.221
PM7_LUMO_Energy_ev	0.725
PM7_COSMO_Area_square_ang	458.03
PM7_COSMO_Volue_cubic_ang	538.43
PM7_Electron_Affinity_ev	-0.725
PM7_Ionization_Energy_ev	4.221
PM7_Energy_Gap_ev	4.946
PM7_Global_Hardness_ev	2.473
PM7_Global_Softness_ev	0.4043671653861706
PM7_Chemical_Potential_ev	-1.748
PM7_Electronigativity_ev	1.748
PM7_Back_Donation_Energy_ev	-0.61825
PM7_Electrophilicity_ev	0.617772745653053
OPENEYE_Name	2,6-dichloro-3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-hydroxy-5-(2-methyleneindol-3-yl)phenolate
SMILES	c1cc(c(cc1CCNc2c(c(c(c(c2Cl)[O-])Cl)C3=c4ccccc4=NC3=C)O)OC)OC
Canonical_SMILES	COc1cc(CCNc2c(Cl)c(O)c(c(c2O)C2=c3ccccc3=NC2=C)Cl)ccc1OC
InChI	1/C25H22Cl2N2O4/c1-13-19(15-6-4-5-7-16(15)29-13)20-21(26)25(31)22(27)23(24(20)30)28-11-10-14-8-9-17(32-2)18(12-14)33-3/h4-9,12,28,30-31H,1,10-11H2,2-3H3/p-1/fC25H21Cl2N2O4/h31h/q-1
InChI_3D	1S/C25H22Cl2N2O4/c1-13-19(15-6-4-5-7-16(15)29-13)20-21(26)25(31)22(27)23(24(20)30)28-11-10-14-8-9-17(32-2)18(12-14)33-3/h4-9,12,28,30-31H,1,10-11H2,2-3H3
AuxInfo	1/1/N:21,22,23,13,14,15,16,1,2,24,25,3,20,5,18,19,8,9,17,4,11,12,6,10,7,32,33,27,26,29,28,30,31/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNO-OOOClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;s2;s3d8;d4s6;s4d7;d6s7;;s13;d13;d14;s4;s15d17;s16s18;s17;d20;;;s5;s24;d19s20;s6s25;s7;s10;s8s22;s9s23;s11;s12;s1;s2;s3;s13;s14;s15;s16;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s27;s29;/rC:-1.2695,-2.1178,0;-2.2461,-1.9027,0;-1.6378,-3.8134,0;3.0028,-1.2636,0;-.9619,-3.0694,0;2.642,-2.9608,0;4.2921,-2.4247,0;-2.922,-2.6467,0;-2.6213,-3.6058,0;2.3314,-2.0048,0;3.9815,-1.4687,0;3.6239,-3.1756,0;;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;5.0358,.5024,0;-4.2006,-1.4783,0;-4.271,-4.1337,0;.0156,-3.2802,0;.9931,-3.4911,0;2.6938,1.3169,0;1.9706,-3.7019,0;5.2709,-2.6298,0;1.3536,-1.7954,0;-3.8986,-2.4316,0;-3.2938,-4.346,0;4.6496,-.7246,0;3.9329,-4.1267,0;-.9332,-1.7477,0;-2.3978,-1.4263,0;-1.484,-4.2891,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.2858,.9354,0;5.2858,.0694,0;-3.7239,-1.3273,0;-4.6772,-1.6292,0;-4.3516,-1.0016,0;-4.1648,-3.6451,0;-4.3771,-4.6223,0;-4.7596,-4.0276,0;-.0898,-3.769,0;.121,-2.7915,0;.8877,-3.9798,0;1.0986,-3.0023,0;2.1237,-4.1779,0;1.0185,-2.1665,0;
Duplicates	CHEMBL5189964_p0_t1;CHEMBL5189964_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189964_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189964_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189964_p0_t1.sdf