CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194750_p0_t1 (2537385)

Formula C₂₅H₁₈Cl₂N₃O₂

MW 463.34

InChIKey QNYUPTJPFJNBPU-JFCGWWNENA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.08

logP 4.395

PSA 80.64

MR 133.163

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.52182

PM7_Total_Energy_ev -4995.5684

PM7_Electronic_Energy_ev -43177.25643

PM7_Dipole_Debye 10.70422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.393

PM7_LUMO_Energy_ev 0.64

PM7_COSMO_Area_square_ang 428.32

PM7_COSMO_Volue_cubic_ang 517.21

PM7_Electron_Affinity_ev -0.64

PM7_Ionization_Energy_ev 4.393

PM7_Energy_Gap_ev 5.033

PM7_Global_Hardness_ev 2.5165

PM7_Global_Softness_ev 0.397377309755613

PM7_Chemical_Potential_ev -1.8765

PM7_Electronigativity_ev 1.8765

PM7_Back_Donation_Energy_ev -0.629125

PM7_Electrophilicity_ev 0.6996328730379495

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

SMILES c1ccc2c(c1)cc([nH]2)CCNc3c(c(c(c(c3Cl)[O-])Cl)C4=c5ccccc5=NC4=C)O

Canonical_SMILES Clc1c(NCCc2cc3c([nH]2)cccc3)c(O)c(c(c1O)Cl)C1=c2ccccc2=NC1=C

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/h2-9,12,28,30-32H,1,10-11H2/p-1/fC25H18Cl2N3O2/h32h/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/h2-9,12,28,30-32H,1,10-11H2

AuxInfo 1/1/N:23,1,15,2,16,3,17,4,18,24,25,5,22,6,14,20,8,21,19,7,12,13,9,11,10,31,32,28,26,27,30,29/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNNNO-OClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;;d4s6;;;d7s9;s7d10;d9s10;d5;;s15;d15;d16;s7;s17d19;s18s20;s19;d22;s14;s24;d21s22;s8s14;s9s25;s10;s11;s12;s13;s1;s2;s3;s4;s5;s15;s16;s17;s18;s23;s23;s24;s24;s25;s25;s27;s28;s30;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;8.291,2.2317,0;1.736,1.0058,0;6.7857,1.3685,0;6.7908,3.1035,0;7.7909,1.3656,0;7.796,3.1006,0;6.2806,2.2375,0;3.2858,.5023,0;11.1633,-.2421,0;12.1208,.0659,0;10.4236,.4318,0;12.3386,1.0478,0;10.0409,2.2266,0;10.6306,1.4102,0;11.5892,1.7185,0;10.6353,3.0397,0;10.3292,3.9917,0;4.2858,.5024,0;5.2858,.5024,0;11.5921,2.7256,0;2.6938,1.3169,0;6.2858,.5025,0;6.2958,3.9725,0;8.2897,.4989,0;8.2997,3.9645,0;5.2806,2.2404,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;11.0572,-.7307,0;12.4904,-.2708,0;9.9477,.2784,0;12.8146,1.2009,0;10.6648,4.3622,0;9.8404,4.0971,0;4.2858,.0024,0;4.2858,1.0024,0;5.2858,.0024,0;5.2858,1.0024,0;2.8483,1.7924,0;6.5358,.0695,0;8.0391,.0662,0;

Duplicates CHEMBL5194750_p0_t1;CHEMBL5194750_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194750_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194750_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194750_p0_t1.sdf

Formula	C₂₅H₁₈Cl₂N₃O₂
MW	463.34
InChIKey	QNYUPTJPFJNBPU-JFCGWWNENA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.08
logP	4.395
PSA	80.64
MR	133.163
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.52182
PM7_Total_Energy_ev	-4995.5684
PM7_Electronic_Energy_ev	-43177.25643
PM7_Dipole_Debye	10.70422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.393
PM7_LUMO_Energy_ev	0.64
PM7_COSMO_Area_square_ang	428.32
PM7_COSMO_Volue_cubic_ang	517.21
PM7_Electron_Affinity_ev	-0.64
PM7_Ionization_Energy_ev	4.393
PM7_Energy_Gap_ev	5.033
PM7_Global_Hardness_ev	2.5165
PM7_Global_Softness_ev	0.397377309755613
PM7_Chemical_Potential_ev	-1.8765
PM7_Electronigativity_ev	1.8765
PM7_Back_Donation_Energy_ev	-0.629125
PM7_Electrophilicity_ev	0.6996328730379495
OPENEYE_Name	2,6-dichloro-4-hydroxy-3-[2-(1~{H}-indol-2-yl)ethylamino]-5-(2-methyleneindol-3-yl)phenolate
SMILES	c1ccc2c(c1)cc([nH]2)CCNc3c(c(c(c(c3Cl)[O-])Cl)C4=c5ccccc5=NC4=C)O
Canonical_SMILES	Clc1c(NCCc2cc3c([nH]2)cccc3)c(O)c(c(c1O)Cl)C1=c2ccccc2=NC1=C
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/h2-9,12,28,30-32H,1,10-11H2/p-1/fC25H18Cl2N3O2/h32h/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/h2-9,12,28,30-32H,1,10-11H2
AuxInfo	1/1/N:23,1,15,2,16,3,17,4,18,24,25,5,22,6,14,20,8,21,19,7,12,13,9,11,10,31,32,28,26,27,30,29/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNNNO-OClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;;d4s6;;;d7s9;s7d10;d9s10;d5;;s15;d15;d16;s7;s17d19;s18s20;s19;d22;s14;s24;d21s22;s8s14;s9s25;s10;s11;s12;s13;s1;s2;s3;s4;s5;s15;s16;s17;s18;s23;s23;s24;s24;s25;s25;s27;s28;s30;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;8.291,2.2317,0;1.736,1.0058,0;6.7857,1.3685,0;6.7908,3.1035,0;7.7909,1.3656,0;7.796,3.1006,0;6.2806,2.2375,0;3.2858,.5023,0;11.1633,-.2421,0;12.1208,.0659,0;10.4236,.4318,0;12.3386,1.0478,0;10.0409,2.2266,0;10.6306,1.4102,0;11.5892,1.7185,0;10.6353,3.0397,0;10.3292,3.9917,0;4.2858,.5024,0;5.2858,.5024,0;11.5921,2.7256,0;2.6938,1.3169,0;6.2858,.5025,0;6.2958,3.9725,0;8.2897,.4989,0;8.2997,3.9645,0;5.2806,2.2404,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;11.0572,-.7307,0;12.4904,-.2708,0;9.9477,.2784,0;12.8146,1.2009,0;10.6648,4.3622,0;9.8404,4.0971,0;4.2858,.0024,0;4.2858,1.0024,0;5.2858,.0024,0;5.2858,1.0024,0;2.8483,1.7924,0;6.5358,.0695,0;8.0391,.0662,0;
Duplicates	CHEMBL5194750_p0_t1;CHEMBL5194750_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194750_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194750_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194750_p0_t1.sdf