CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194750_p7_t0 (2537386)

Formula C₂₅H₂₀Cl₂N₃O₂

MW 465.36

InChIKey UCFAKJVBNZNYMR-NBOQBLHQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.28

logP 4.3158

PSA 82.33

MR 130.005

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 189.17141

PM7_Total_Energy_ev -5014.9476

PM7_Electronic_Energy_ev -43423.36482

PM7_Dipole_Debye 6.75738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.988

PM7_LUMO_Energy_ev -5.915

PM7_COSMO_Area_square_ang 435.83

PM7_COSMO_Volue_cubic_ang 522.39

PM7_Electron_Affinity_ev 5.915

PM7_Ionization_Energy_ev 10.988

PM7_Energy_Gap_ev 5.073

PM7_Global_Hardness_ev 2.5365

PM7_Global_Softness_ev 0.39424403705893946

PM7_Chemical_Potential_ev -8.4515

PM7_Electronigativity_ev 8.4515

PM7_Back_Donation_Energy_ev -0.634125

PM7_Electrophilicity_ev 14.080002414744728

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

SMILES c1ccc2c(c1)cc([nH]2)CC[NH2+]C3=C(C(=O)C(=C(C3=O)c4c5ccccc5[nH]c4C)Cl)Cl

Canonical_SMILES ClC1=C([NH2+]CCc2cc3c([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/p+1/fC25H20Cl2N3O2/h28H/q+1

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/p+1

AuxInfo 1/1/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/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClClHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:;12.3582,2.6439,0;0,1.0058,0;12.5644,3.6283,0;.868,-.4978,0;11.4066,2.3347,0;.868,1.5138,0;11.8191,4.3035,0;2.6938,-.3125,0;1.736,-.0012,0;10.6588,2.9987,0;9.6576,2.8904,0;1.736,1.0058,0;10.8653,3.9843,0;3.2858,.5023,0;9.2452,3.8093,0;8.787,1.3723,0;7.2858,.5025,0;9.291,.5025,0;7.7897,-.3672,0;7.787,1.3679,0;8.7948,-.3717,0;8.2665,4.0144,0;4.2858,.5024,0;5.2858,.5024,0;2.6938,1.3169,0;9.9917,4.4852,0;6.2858,.5025,0;7.2857,2.2332,0;9.2962,-1.2369,0;10.2909,.507,0;7.2885,-1.2325,0;-.4327,-.2506,0;12.7303,2.3099,0;-.4337,1.2545,0;13.04,3.7828,0;.8677,-.9978,0;11.3043,1.8452,0;.868,2.0138,0;11.9216,4.7929,0;2.8483,-.788,0;8.369,4.5038,0;8.1639,3.5251,0;7.7771,4.117,0;4.2858,1.0024,0;4.2858,.0024,0;5.2858,1.0024,0;5.2858,.0024,0;2.8483,1.7924,0;9.938,4.9823,0;6.2858,1.0025,0;6.2858,.0025,0;

Duplicates CHEMBL5194750_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194750_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194750_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194750_p7_t0.sdf

Formula	C₂₅H₂₀Cl₂N₃O₂
MW	465.36
InChIKey	UCFAKJVBNZNYMR-NBOQBLHQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.28
logP	4.3158
PSA	82.33
MR	130.005
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	189.17141
PM7_Total_Energy_ev	-5014.9476
PM7_Electronic_Energy_ev	-43423.36482
PM7_Dipole_Debye	6.75738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.988
PM7_LUMO_Energy_ev	-5.915
PM7_COSMO_Area_square_ang	435.83
PM7_COSMO_Volue_cubic_ang	522.39
PM7_Electron_Affinity_ev	5.915
PM7_Ionization_Energy_ev	10.988
PM7_Energy_Gap_ev	5.073
PM7_Global_Hardness_ev	2.5365
PM7_Global_Softness_ev	0.39424403705893946
PM7_Chemical_Potential_ev	-8.4515
PM7_Electronigativity_ev	8.4515
PM7_Back_Donation_Energy_ev	-0.634125
PM7_Electrophilicity_ev	14.080002414744728
OPENEYE_Name	[2,4-dichloro-5-(2-methyl-1~{H}-indol-3-yl)-3,6-dioxo-cyclohexa-1,4-dien-1-yl]-[2-(1~{H}-indol-2-yl)ethyl]ammonium
SMILES	c1ccc2c(c1)cc([nH]2)CC[NH2+]C3=C(C(=O)C(=C(C3=O)c4c5ccccc5[nH]c4C)Cl)Cl
Canonical_SMILES	ClC1=C([NH2+]CCc2cc3c([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/p+1/fC25H20Cl2N3O2/h28H/q+1
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/p+1
AuxInfo	1/1/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/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClClHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:;12.3582,2.6439,0;0,1.0058,0;12.5644,3.6283,0;.868,-.4978,0;11.4066,2.3347,0;.868,1.5138,0;11.8191,4.3035,0;2.6938,-.3125,0;1.736,-.0012,0;10.6588,2.9987,0;9.6576,2.8904,0;1.736,1.0058,0;10.8653,3.9843,0;3.2858,.5023,0;9.2452,3.8093,0;8.787,1.3723,0;7.2858,.5025,0;9.291,.5025,0;7.7897,-.3672,0;7.787,1.3679,0;8.7948,-.3717,0;8.2665,4.0144,0;4.2858,.5024,0;5.2858,.5024,0;2.6938,1.3169,0;9.9917,4.4852,0;6.2858,.5025,0;7.2857,2.2332,0;9.2962,-1.2369,0;10.2909,.507,0;7.2885,-1.2325,0;-.4327,-.2506,0;12.7303,2.3099,0;-.4337,1.2545,0;13.04,3.7828,0;.8677,-.9978,0;11.3043,1.8452,0;.868,2.0138,0;11.9216,4.7929,0;2.8483,-.788,0;8.369,4.5038,0;8.1639,3.5251,0;7.7771,4.117,0;4.2858,1.0024,0;4.2858,.0024,0;5.2858,1.0024,0;5.2858,.0024,0;2.8483,1.7924,0;9.938,4.9823,0;6.2858,1.0025,0;6.2858,.0025,0;
Duplicates	CHEMBL5194750_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194750_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194750_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194750_p7_t0.sdf