CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189964_p0_t0 (2532113)

Formula C₂₅H₂₂Cl₂N₂O₄

MW 485.37

InChIKey RJCSTLVGWXGZOM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.21

logP 5.2688

PSA 80.42

MR 129.874

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.72873

PM7_Total_Energy_ev -5452.92989

PM7_Electronic_Energy_ev -46934.66625

PM7_Dipole_Debye 6.67144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.583

PM7_LUMO_Energy_ev -1.76

PM7_COSMO_Area_square_ang 460.69

PM7_COSMO_Volue_cubic_ang 538.82

PM7_Electron_Affinity_ev 1.76

PM7_Ionization_Energy_ev 8.583

PM7_Energy_Gap_ev 6.823

PM7_Global_Hardness_ev 3.4115

PM7_Global_Softness_ev 0.29312619082515023

PM7_Chemical_Potential_ev -5.1715

PM7_Electronigativity_ev 5.1715

PM7_Back_Donation_Energy_ev -0.852875

PM7_Electrophilicity_ev 3.9197438443499926

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

SMILES c1ccc2c(c1)c(c([nH]2)C)C3=C(C(=O)C(=C(C3=O)NCCc4ccc(c(c4)OC)OC)Cl)Cl

Canonical_SMILES COc1cc(CCNC2=C(Cl)C(=O)C(=C(C2=O)c2c(C)[nH]c3c2cccc3)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/h4-9,12,28-29H,10-11H2,1-3H3

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

AuxInfo 1/0/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/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOClClHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;.868,-.4978,0;-1.0403,-2.8306,0;.868,1.5138,0;-2.0169,-2.6156,0;-1.4086,-4.5262,0;1.736,-.0012,0;2.6938,-.3125,0;-.7327,-3.7822,0;1.736,1.0058,0;-2.6928,-3.3596,0;-2.3921,-4.3187,0;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;-3.9714,-2.1912,0;-4.0417,-4.8467,0;.2448,-3.993,0;1.2224,-4.2038,0;2.6938,1.3169,0;2.1999,-4.4146,0;1.5886,-2.5116,0;5.5101,-3.3513,0;-3.6694,-3.1445,0;-3.0645,-5.0589,0;4.8855,-1.4432,0;4.1589,-4.8363,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-.7041,-2.4605,0;.868,2.0138,0;-2.1686,-2.1392,0;-1.2548,-5.002,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-3.4948,-2.0402,0;-4.4481,-2.3422,0;-4.1224,-1.7146,0;-3.9356,-4.3581,0;-4.1478,-5.3353,0;-4.5303,-4.7406,0;.1394,-4.4818,0;.3502,-3.5042,0;1.117,-4.6926,0;1.3278,-3.715,0;2.8483,1.7924,0;2.353,-4.8906,0;

Duplicates CHEMBL5189964_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189964_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189964_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189964_p0_t0.sdf

Formula	C₂₅H₂₂Cl₂N₂O₄
MW	485.37
InChIKey	RJCSTLVGWXGZOM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.21
logP	5.2688
PSA	80.42
MR	129.874
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.72873
PM7_Total_Energy_ev	-5452.92989
PM7_Electronic_Energy_ev	-46934.66625
PM7_Dipole_Debye	6.67144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.583
PM7_LUMO_Energy_ev	-1.76
PM7_COSMO_Area_square_ang	460.69
PM7_COSMO_Volue_cubic_ang	538.82
PM7_Electron_Affinity_ev	1.76
PM7_Ionization_Energy_ev	8.583
PM7_Energy_Gap_ev	6.823
PM7_Global_Hardness_ev	3.4115
PM7_Global_Softness_ev	0.29312619082515023
PM7_Chemical_Potential_ev	-5.1715
PM7_Electronigativity_ev	5.1715
PM7_Back_Donation_Energy_ev	-0.852875
PM7_Electrophilicity_ev	3.9197438443499926
OPENEYE_Name	2,6-dichloro-3-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(2-methyl-1~{H}-indol-3-yl)-1,4-benzoquinone
SMILES	c1ccc2c(c1)c(c([nH]2)C)C3=C(C(=O)C(=C(C3=O)NCCc4ccc(c(c4)OC)OC)Cl)Cl
Canonical_SMILES	COc1cc(CCNC2=C(Cl)C(=O)C(=C(C2=O)c2c(C)[nH]c3c2cccc3)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/h4-9,12,28-29H,10-11H2,1-3H3
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
AuxInfo	1/0/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/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOClClHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;.868,-.4978,0;-1.0403,-2.8306,0;.868,1.5138,0;-2.0169,-2.6156,0;-1.4086,-4.5262,0;1.736,-.0012,0;2.6938,-.3125,0;-.7327,-3.7822,0;1.736,1.0058,0;-2.6928,-3.3596,0;-2.3921,-4.3187,0;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;-3.9714,-2.1912,0;-4.0417,-4.8467,0;.2448,-3.993,0;1.2224,-4.2038,0;2.6938,1.3169,0;2.1999,-4.4146,0;1.5886,-2.5116,0;5.5101,-3.3513,0;-3.6694,-3.1445,0;-3.0645,-5.0589,0;4.8855,-1.4432,0;4.1589,-4.8363,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-.7041,-2.4605,0;.868,2.0138,0;-2.1686,-2.1392,0;-1.2548,-5.002,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-3.4948,-2.0402,0;-4.4481,-2.3422,0;-4.1224,-1.7146,0;-3.9356,-4.3581,0;-4.1478,-5.3353,0;-4.5303,-4.7406,0;.1394,-4.4818,0;.3502,-3.5042,0;1.117,-4.6926,0;1.3278,-3.715,0;2.8483,1.7924,0;2.353,-4.8906,0;
Duplicates	CHEMBL5189964_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189964_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189964_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189964_p0_t0.sdf