CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189964_p7_t0 (2532115)

Formula C₂₅H₂₃Cl₂N₂O₄

MW 486.37

InChIKey RJCSTLVGWXGZOM-WZMOALCSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.21

logP 3.8517

PSA 85

MR 131.132

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.27817

PM7_Total_Energy_ev -5459.67519

PM7_Electronic_Energy_ev -47750.15135

PM7_Dipole_Debye 7.28253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.923

PM7_LUMO_Energy_ev -5.828

PM7_COSMO_Area_square_ang 457.71

PM7_COSMO_Volue_cubic_ang 547.97

PM7_Electron_Affinity_ev 5.828

PM7_Ionization_Energy_ev 10.923

PM7_Energy_Gap_ev 5.095

PM7_Global_Hardness_ev 2.5475

PM7_Global_Softness_ev 0.39254170755642787

PM7_Chemical_Potential_ev -8.3755

PM7_Electronigativity_ev 8.3755

PM7_Back_Donation_Energy_ev -0.636875

PM7_Electrophilicity_ev 13.768204170755643

OPENEYE_Name [2,4-dichloro-5-(2-methyl-1~{H}-indol-3-yl)-3,6-dioxo-cyclohexa-1,4-dien-1-yl]-[2-(3,4-dimethoxyphenyl)ethyl]ammonium

SMILES c1ccc2c(c1)c(c([nH]2)C)C3=C(C(=O)C(=C(C3=O)[NH2+]CCc4ccc(c(c4)OC)OC)Cl)Cl

Canonical_SMILES COc1cc(ccc1OC)CC[NH2+]C1=C(Cl)C(=O)C(=C(C1=O)c1c(C)[nH]c2c1cccc2)Cl

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/h4-9,12,28-29H,10-11H2,1-3H3/p+1/fC25H23Cl2N2O4/h28H/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/h4-9,12,28-29H,10-11H2,1-3H3/p+1

AuxInfo 1/1/N:21,22,23,1,2,3,5,4,6,24,25,7,14,10,8,11,12,13,9,15,17,18,16,19,20,32,33,27,26,28,29,30,31/F:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s8;s4d7;d5s8;s6;s7d12;d9;s9;;d15;d16;s15s16;s17s18;s14;;;s10;s24;s11s14;s16s25;d19;d20;s12s22;s13s23;s17;s18;s1;s2;s3;s4;s5;s6;s7;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s27;/rC:;0,1.0058,0;.868,-.4978,0;.4908,-7.5905,0;.868,1.5138,0;-.1773,-8.3346,0;-.797,-6.4276,0;1.736,-.0012,0;2.6938,-.3125,0;.1859,-6.6381,0;1.736,1.0058,0;-1.1602,-8.1242,0;-1.4751,-7.1696,0;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;4.2858,.5024,0;-1.5179,-9.8189,0;-3.1231,-7.7024,0;.8573,-5.8969,0;1.5286,-5.1558,0;2.6938,1.3169,0;2.1999,-4.4146,0;1.5886,-2.5116,0;5.5101,-3.3513,0;-1.8283,-8.8683,0;-2.4529,-6.9602,0;4.8855,-1.4432,0;4.1589,-4.8363,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.9797,-7.6952,0;.868,2.0138,0;-.0228,-8.8102,0;-.9494,-5.9514,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-1.0426,-9.6637,0;-1.9932,-9.9741,0;-1.3627,-10.2942,0;-2.7521,-8.0375,0;-3.4583,-8.0734,0;-3.4942,-7.3672,0;.4867,-5.5613,0;1.2278,-6.2326,0;1.158,-4.8201,0;1.8992,-5.4914,0;2.8483,1.7924,0;2.5705,-4.7502,0;1.8293,-4.0789,0;

Duplicates CHEMBL5189964_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189964_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189964_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189964_p7_t0.sdf

Formula	C₂₅H₂₃Cl₂N₂O₄
MW	486.37
InChIKey	RJCSTLVGWXGZOM-WZMOALCSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.21
logP	3.8517
PSA	85
MR	131.132
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.27817
PM7_Total_Energy_ev	-5459.67519
PM7_Electronic_Energy_ev	-47750.15135
PM7_Dipole_Debye	7.28253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.923
PM7_LUMO_Energy_ev	-5.828
PM7_COSMO_Area_square_ang	457.71
PM7_COSMO_Volue_cubic_ang	547.97
PM7_Electron_Affinity_ev	5.828
PM7_Ionization_Energy_ev	10.923
PM7_Energy_Gap_ev	5.095
PM7_Global_Hardness_ev	2.5475
PM7_Global_Softness_ev	0.39254170755642787
PM7_Chemical_Potential_ev	-8.3755
PM7_Electronigativity_ev	8.3755
PM7_Back_Donation_Energy_ev	-0.636875
PM7_Electrophilicity_ev	13.768204170755643
OPENEYE_Name	[2,4-dichloro-5-(2-methyl-1~{H}-indol-3-yl)-3,6-dioxo-cyclohexa-1,4-dien-1-yl]-[2-(3,4-dimethoxyphenyl)ethyl]ammonium
SMILES	c1ccc2c(c1)c(c([nH]2)C)C3=C(C(=O)C(=C(C3=O)[NH2+]CCc4ccc(c(c4)OC)OC)Cl)Cl
Canonical_SMILES	COc1cc(ccc1OC)CC[NH2+]C1=C(Cl)C(=O)C(=C(C1=O)c1c(C)[nH]c2c1cccc2)Cl
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/h4-9,12,28-29H,10-11H2,1-3H3/p+1/fC25H23Cl2N2O4/h28H/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/h4-9,12,28-29H,10-11H2,1-3H3/p+1
AuxInfo	1/1/N:21,22,23,1,2,3,5,4,6,24,25,7,14,10,8,11,12,13,9,15,17,18,16,19,20,32,33,27,26,28,29,30,31/F:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s8;s4d7;d5s8;s6;s7d12;d9;s9;;d15;d16;s15s16;s17s18;s14;;;s10;s24;s11s14;s16s25;d19;d20;s12s22;s13s23;s17;s18;s1;s2;s3;s4;s5;s6;s7;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s27;/rC:;0,1.0058,0;.868,-.4978,0;.4908,-7.5905,0;.868,1.5138,0;-.1773,-8.3346,0;-.797,-6.4276,0;1.736,-.0012,0;2.6938,-.3125,0;.1859,-6.6381,0;1.736,1.0058,0;-1.1602,-8.1242,0;-1.4751,-7.1696,0;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;4.2858,.5024,0;-1.5179,-9.8189,0;-3.1231,-7.7024,0;.8573,-5.8969,0;1.5286,-5.1558,0;2.6938,1.3169,0;2.1999,-4.4146,0;1.5886,-2.5116,0;5.5101,-3.3513,0;-1.8283,-8.8683,0;-2.4529,-6.9602,0;4.8855,-1.4432,0;4.1589,-4.8363,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.9797,-7.6952,0;.868,2.0138,0;-.0228,-8.8102,0;-.9494,-5.9514,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-1.0426,-9.6637,0;-1.9932,-9.9741,0;-1.3627,-10.2942,0;-2.7521,-8.0375,0;-3.4583,-8.0734,0;-3.4942,-7.3672,0;.4867,-5.5613,0;1.2278,-6.2326,0;1.158,-4.8201,0;1.8992,-5.4914,0;2.8483,1.7924,0;2.5705,-4.7502,0;1.8293,-4.0789,0;
Duplicates	CHEMBL5189964_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189964_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189964_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189964_p7_t0.sdf