CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185613_p0_t0 (2527409)

Formula C₂₀H₁₇Cl₂N₃O₃

MW 418.28

InChIKey ZFZBPFDEZAKNLT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 3.3141

PSA 73.48

MR 116.12

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.23809

PM7_Total_Energy_ev -4662.55875

PM7_Electronic_Energy_ev -37892.83507

PM7_Dipole_Debye 7.39838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.723

PM7_LUMO_Energy_ev -2.054

PM7_COSMO_Area_square_ang 381.55

PM7_COSMO_Volue_cubic_ang 458.42

PM7_Electron_Affinity_ev 2.054

PM7_Ionization_Energy_ev 8.723

PM7_Energy_Gap_ev 6.669

PM7_Global_Hardness_ev 3.3345

PM7_Global_Softness_ev 0.299895036737142

PM7_Chemical_Potential_ev -5.3885

PM7_Electronigativity_ev 5.3885

PM7_Back_Donation_Energy_ev -0.833625

PM7_Electrophilicity_ev 4.353865984405458

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

SMILES c1ccc2c(c1)c(c([nH]2)C)C3=C(C(=O)C(=C(C3=O)N4CCN(CC4)C=O)Cl)Cl

Canonical_SMILES O=CN1CCN(CC1)C1=C(Cl)C(=O)C(=C(C1=O)c1c(C)[nH]c2c1cccc2)Cl

InChI 1/C20H17Cl2N3O3/c1-11-14(12-4-2-3-5-13(12)23-11)15-16(21)20(28)17(22)18(19(15)27)25-8-6-24(10-26)7-9-25/h2-5,10,23H,6-9H2,1H3

InChI_3D 1S/C20H17Cl2N3O3/c1-11-14(12-4-2-3-5-13(12)23-11)15-16(21)20(28)17(22)18(19(15)27)25-8-6-24(10-26)7-9-25/h2-5,10,23H,6-9H2,1H3

AuxInfo 1/0/N:20,1,2,3,4,18,19,16,17,15,8,5,7,6,9,11,12,10,13,14,27,28,21,23,22,26,24,25/E:(6,7)(8,9)/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOOOClClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;d9;d10;s9s10;s11s12;;;;s16;s17;s8;s7s8;s10s16s17;s15s18s19;d13;d14;d15;s11;s12;s1;s2;s3;s4;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;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;.1791,-6.6456,0;2.5087,-5.3657,0;1.223,-4.2011,0;1.834,-6.1106,0;.5482,-4.946,0;4.2858,.5024,0;2.6938,1.3169,0;2.1999,-4.4146,0;.8504,-5.9045,0;1.5886,-2.5116,0;5.5101,-3.3513,0;-.7984,-6.4348,0;4.8855,-1.4432,0;4.1589,-4.8363,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;.3322,-7.1216,0;2.9505,-5.1314,0;2.8158,-5.7603,0;.8,-3.9345,0;1.4125,-3.7384,0;2.2578,-6.376,0;1.6471,-6.5744,0;.1052,-5.1778,0;.2423,-4.5505,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;2.8483,1.7924,0;

Duplicates CHEMBL5185613_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185613_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185613_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185613_p0_t0.sdf

Formula	C₂₀H₁₇Cl₂N₃O₃
MW	418.28
InChIKey	ZFZBPFDEZAKNLT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	3.3141
PSA	73.48
MR	116.12
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.23809
PM7_Total_Energy_ev	-4662.55875
PM7_Electronic_Energy_ev	-37892.83507
PM7_Dipole_Debye	7.39838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.723
PM7_LUMO_Energy_ev	-2.054
PM7_COSMO_Area_square_ang	381.55
PM7_COSMO_Volue_cubic_ang	458.42
PM7_Electron_Affinity_ev	2.054
PM7_Ionization_Energy_ev	8.723
PM7_Energy_Gap_ev	6.669
PM7_Global_Hardness_ev	3.3345
PM7_Global_Softness_ev	0.299895036737142
PM7_Chemical_Potential_ev	-5.3885
PM7_Electronigativity_ev	5.3885
PM7_Back_Donation_Energy_ev	-0.833625
PM7_Electrophilicity_ev	4.353865984405458
OPENEYE_Name	4-[2,4-dichloro-5-(2-methyl-1~{H}-indol-3-yl)-3,6-dioxo-cyclohexa-1,4-dien-1-yl]piperazine-1-carbaldehyde
SMILES	c1ccc2c(c1)c(c([nH]2)C)C3=C(C(=O)C(=C(C3=O)N4CCN(CC4)C=O)Cl)Cl
Canonical_SMILES	O=CN1CCN(CC1)C1=C(Cl)C(=O)C(=C(C1=O)c1c(C)[nH]c2c1cccc2)Cl
InChI	1/C20H17Cl2N3O3/c1-11-14(12-4-2-3-5-13(12)23-11)15-16(21)20(28)17(22)18(19(15)27)25-8-6-24(10-26)7-9-25/h2-5,10,23H,6-9H2,1H3
InChI_3D	1S/C20H17Cl2N3O3/c1-11-14(12-4-2-3-5-13(12)23-11)15-16(21)20(28)17(22)18(19(15)27)25-8-6-24(10-26)7-9-25/h2-5,10,23H,6-9H2,1H3
AuxInfo	1/0/N:20,1,2,3,4,18,19,16,17,15,8,5,7,6,9,11,12,10,13,14,27,28,21,23,22,26,24,25/E:(6,7)(8,9)/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOOOClClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;d9;d10;s9s10;s11s12;;;;s16;s17;s8;s7s8;s10s16s17;s15s18s19;d13;d14;d15;s11;s12;s1;s2;s3;s4;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;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;.1791,-6.6456,0;2.5087,-5.3657,0;1.223,-4.2011,0;1.834,-6.1106,0;.5482,-4.946,0;4.2858,.5024,0;2.6938,1.3169,0;2.1999,-4.4146,0;.8504,-5.9045,0;1.5886,-2.5116,0;5.5101,-3.3513,0;-.7984,-6.4348,0;4.8855,-1.4432,0;4.1589,-4.8363,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;.3322,-7.1216,0;2.9505,-5.1314,0;2.8158,-5.7603,0;.8,-3.9345,0;1.4125,-3.7384,0;2.2578,-6.376,0;1.6471,-6.5744,0;.1052,-5.1778,0;.2423,-4.5505,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;2.8483,1.7924,0;
Duplicates	CHEMBL5185613_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185613_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185613_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185613_p0_t0.sdf