CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194750_p0_t0 (2537384)

Formula C₂₅H₁₉Cl₂N₃O₂

MW 464.35

InChIKey UCFAKJVBNZNYMR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.28

logP 5.7329

PSA 77.75

MR 128.747

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.98274

PM7_Total_Energy_ev -5008.36705

PM7_Electronic_Energy_ev -42637.73634

PM7_Dipole_Debye 5.86444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.657

PM7_LUMO_Energy_ev -1.802

PM7_COSMO_Area_square_ang 437.41

PM7_COSMO_Volue_cubic_ang 514.28

PM7_Electron_Affinity_ev 1.802

PM7_Ionization_Energy_ev 8.657

PM7_Energy_Gap_ev 6.855

PM7_Global_Hardness_ev 3.4275

PM7_Global_Softness_ev 0.29175784099197666

PM7_Chemical_Potential_ev -5.2295

PM7_Electronigativity_ev 5.2295

PM7_Back_Donation_Energy_ev -0.856875

PM7_Electrophilicity_ev 3.9894486141502554

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

SMILES c1ccc2c(c1)cc([nH]2)CCNC3=C(C(=O)C(=C(C3=O)c4c5ccccc5[nH]c4C)Cl)Cl

Canonical_SMILES ClC1=C(NCCc2cc3c([nH]2)cccc3)C(=O)C(=C(C1=O)Cl)c1c(C)[nH]c2c1cccc2

InChI 1/C25H19Cl2N3O2/c1-13-19(16-7-3-5-9-18(16)29-13)20-21(26)25(32)22(27)23(24(20)31)28-11-10-15-12-14-6-2-4-8-17(14)30-15/h2-9,12,28-30H,10-11H2,1H3

InChI_3D 1S/C25H19Cl2N3O2/c1-13-19(16-7-3-5-9-18(16)29-13)20-21(26)25(32)22(27)23(24(20)31)28-11-10-15-12-14-6-2-4-8-17(14)30-15/h2-9,12,28-30H,10-11H2,1H3

AuxInfo 1/0/N:23,1,2,3,4,5,6,7,8,24,25,9,16,10,15,11,13,14,12,17,19,20,18,21,22,31,32,28,27,26,29,30/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5s9;d6;s11;d7s10;d8s11;d9;d12;s12;;d17;d18;s17s18;s19s20;s16;s15;s24;s13s15;s14s16;s18s25;d21;d22;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;/rC:;3.2045,4.354,0;0,1.0058,0;2.9924,5.3371,0;.868,-.4978,0;4.158,4.0504,0;.868,1.5138,0;3.7338,6.0167,0;2.6938,-.3125,0;1.736,-.0012,0;4.9017,4.7188,0;5.9036,4.6165,0;1.736,1.0058,0;4.6894,5.7032,0;3.2858,.5023,0;6.3105,5.5378,0;6.7831,3.1035,0;6.7857,1.3685,0;7.7883,3.105,0;7.7909,1.37,0;6.2869,2.2353,0;8.2973,2.2383,0;7.288,5.7487,0;4.2858,.5024,0;5.2858,.5024,0;2.6938,1.3169,0;5.5601,6.2092,0;6.2858,.5025,0;5.2869,2.2338,0;9.2973,2.2398,0;8.2845,3.9733,0;8.2897,.5033,0;-.4327,-.2506,0;2.8344,4.0177,0;-.4337,1.2545,0;2.516,5.4888,0;.8677,-.9978,0;4.2631,3.5615,0;.868,2.0138,0;3.6284,6.5055,0;2.8483,-.788,0;7.1826,6.2374,0;7.3935,5.2599,0;7.7768,5.8541,0;4.2858,1.0024,0;4.2858,.0024,0;5.2858,.0024,0;5.2858,1.0024,0;2.8483,1.7924,0;5.6108,6.7067,0;6.5358,.0695,0;

Duplicates CHEMBL5194750_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194750_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194750_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194750_p0_t0.sdf

Formula	C₂₅H₁₉Cl₂N₃O₂
MW	464.35
InChIKey	UCFAKJVBNZNYMR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.28
logP	5.7329
PSA	77.75
MR	128.747
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.98274
PM7_Total_Energy_ev	-5008.36705
PM7_Electronic_Energy_ev	-42637.73634
PM7_Dipole_Debye	5.86444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.657
PM7_LUMO_Energy_ev	-1.802
PM7_COSMO_Area_square_ang	437.41
PM7_COSMO_Volue_cubic_ang	514.28
PM7_Electron_Affinity_ev	1.802
PM7_Ionization_Energy_ev	8.657
PM7_Energy_Gap_ev	6.855
PM7_Global_Hardness_ev	3.4275
PM7_Global_Softness_ev	0.29175784099197666
PM7_Chemical_Potential_ev	-5.2295
PM7_Electronigativity_ev	5.2295
PM7_Back_Donation_Energy_ev	-0.856875
PM7_Electrophilicity_ev	3.9894486141502554
OPENEYE_Name	2,6-dichloro-3-[2-(1~{H}-indol-2-yl)ethylamino]-5-(2-methyl-1~{H}-indol-3-yl)-1,4-benzoquinone
SMILES	c1ccc2c(c1)cc([nH]2)CCNC3=C(C(=O)C(=C(C3=O)c4c5ccccc5[nH]c4C)Cl)Cl
Canonical_SMILES	ClC1=C(NCCc2cc3c([nH]2)cccc3)C(=O)C(=C(C1=O)Cl)c1c(C)[nH]c2c1cccc2
InChI	1/C25H19Cl2N3O2/c1-13-19(16-7-3-5-9-18(16)29-13)20-21(26)25(32)22(27)23(24(20)31)28-11-10-15-12-14-6-2-4-8-17(14)30-15/h2-9,12,28-30H,10-11H2,1H3
InChI_3D	1S/C25H19Cl2N3O2/c1-13-19(16-7-3-5-9-18(16)29-13)20-21(26)25(32)22(27)23(24(20)31)28-11-10-15-12-14-6-2-4-8-17(14)30-15/h2-9,12,28-30H,10-11H2,1H3
AuxInfo	1/0/N:23,1,2,3,4,5,6,7,8,24,25,9,16,10,15,11,13,14,12,17,19,20,18,21,22,31,32,28,27,26,29,30/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5s9;d6;s11;d7s10;d8s11;d9;d12;s12;;d17;d18;s17s18;s19s20;s16;s15;s24;s13s15;s14s16;s18s25;d21;d22;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;/rC:;3.2045,4.354,0;0,1.0058,0;2.9924,5.3371,0;.868,-.4978,0;4.158,4.0504,0;.868,1.5138,0;3.7338,6.0167,0;2.6938,-.3125,0;1.736,-.0012,0;4.9017,4.7188,0;5.9036,4.6165,0;1.736,1.0058,0;4.6894,5.7032,0;3.2858,.5023,0;6.3105,5.5378,0;6.7831,3.1035,0;6.7857,1.3685,0;7.7883,3.105,0;7.7909,1.37,0;6.2869,2.2353,0;8.2973,2.2383,0;7.288,5.7487,0;4.2858,.5024,0;5.2858,.5024,0;2.6938,1.3169,0;5.5601,6.2092,0;6.2858,.5025,0;5.2869,2.2338,0;9.2973,2.2398,0;8.2845,3.9733,0;8.2897,.5033,0;-.4327,-.2506,0;2.8344,4.0177,0;-.4337,1.2545,0;2.516,5.4888,0;.8677,-.9978,0;4.2631,3.5615,0;.868,2.0138,0;3.6284,6.5055,0;2.8483,-.788,0;7.1826,6.2374,0;7.3935,5.2599,0;7.7768,5.8541,0;4.2858,1.0024,0;4.2858,.0024,0;5.2858,.0024,0;5.2858,1.0024,0;2.8483,1.7924,0;5.6108,6.7067,0;6.5358,.0695,0;
Duplicates	CHEMBL5194750_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194750_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194750_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194750_p0_t0.sdf