CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187611 (2529533)

Formula C₂₄H₂₄Cl₂N₆O₃

MW 515.4

InChIKey HYIQFKPNLSSFDY-PGPQIVGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.8

logP 5.3685

PSA 133.47

MR 137.622

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.33391

PM7_Total_Energy_ev -5807.28331

PM7_Electronic_Energy_ev -54524.35932

PM7_Dipole_Debye 4.5088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev -0.895

PM7_COSMO_Area_square_ang 456.35

PM7_COSMO_Volue_cubic_ang 577.09

PM7_Electron_Affinity_ev 0.895

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 7.947

PM7_Global_Hardness_ev 3.9735

PM7_Global_Softness_ev 0.25166729583490627

PM7_Chemical_Potential_ev -4.8685

PM7_Electronigativity_ev 4.8685

PM7_Back_Donation_Energy_ev -0.993375

PM7_Electrophilicity_ev 2.982545897823078

OPENEYE_Name ~{N}-[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methyl-4-piperidyl]-3-(hydroxycarbamoyl)benzamide

SMILES c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)(C)NC(=O)c4cccc(c4)C(=O)NO)N

Canonical_SMILES ONC(=O)c1cccc(c1)C(=O)NC1(C)CCN(CC1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl

InChI 1/C24H24Cl2N6O3/c1-24(30-22(33)14-4-2-5-15(12-14)23(34)31-35)8-10-32(11-9-24)18-13-28-20(21(27)29-18)16-6-3-7-17(25)19(16)26/h2-7,12-13,35H,8-11H2,1H3,(H2,27,29)(H,30,33)(H,31,34)/f/h30-31H,27H2

InChI_3D 1S/C24H24Cl2N6O3/c1-24(30-22(33)14-4-2-5-15(12-14)23(34)31-35)8-10-32(11-9-24)18-13-28-20(21(27)29-18)16-6-3-7-17(25)19(16)26/h2-7,12-13,35H,8-11H2,1H3,(H2,27,29)(H,30,33)(H,31,34)

AuxInfo 1/1/N:24,2,1,4,5,3,6,19,20,21,22,7,8,10,11,9,12,15,13,14,16,17,18,23,34,35,28,25,26,29,30,27,31,32,33/E:(8,9)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;s3;s4d7;d5s7;d6;d9s12;s9;d8;s14;s10;s11;;;s19;s20;s19s20;s23;s8d14;s15d16;s15s21s22;s16;s17s23;s18;d17;d18;s30;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s28;s28;s29;s30;s33;/rC:4.3353,-.4984,0;-6.533,6.7344,0;3.4699,.0028,0;-6.1833,5.7975,0;-5.891,7.5079,0;4.3397,-1.4984,0;-4.556,6.3997,0;;2.6001,-.5012,0;-5.198,5.6262,0;-4.8992,7.3444,0;3.47,-2.0024,0;2.5958,-1.5063,0;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.8524,4.6879,0;-4.2605,8.1139,0;-2.3989,3.3809,0;-3.262,1.8759,0;-1.5269,2.8808,0;-2.3901,1.3758,0;-3.262,2.8759,0;-4.9848,2.5687,0;.8674,-.4976,0;.8674,1.5126,0;-1.5181,1.8757,0;3.2529,1.8757,0;-3.8669,4.518,0;-4.6075,9.0517,0;-5.4922,3.9194,0;-3.2748,7.9454,0;-3.9688,9.8212,0;3.4745,-3.0024,0;1.7305,-2.0077,0;4.7679,-.2477,0;-7.026,6.8179,0;3.4698,.5028,0;-6.5026,5.4128,0;-6.0658,7.9763,0;4.7735,-1.7471,0;-4.0634,6.314,0;-.4327,-.2506,0;-2.7221,3.7624,0;-2.079,3.7652,0;-3.4321,1.4057,0;-3.7545,1.9622,0;-1.3582,3.3515,0;-1.0339,2.7974,0;-2.0691,.9924,0;-2.7111,.9924,0;-4.8971,2.0764,0;-5.0726,3.0609,0;-5.4771,2.4809,0;3.2543,2.3757,0;3.6852,1.6245,0;-3.547,4.9023,0;-5.1003,9.1359,0;-4.1423,10.2901,0;

Duplicates CHEMBL5187611

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187611.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187611.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187611.sdf

Formula	C₂₄H₂₄Cl₂N₆O₃
MW	515.4
InChIKey	HYIQFKPNLSSFDY-PGPQIVGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.8
logP	5.3685
PSA	133.47
MR	137.622
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.33391
PM7_Total_Energy_ev	-5807.28331
PM7_Electronic_Energy_ev	-54524.35932
PM7_Dipole_Debye	4.5088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	-0.895
PM7_COSMO_Area_square_ang	456.35
PM7_COSMO_Volue_cubic_ang	577.09
PM7_Electron_Affinity_ev	0.895
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	7.947
PM7_Global_Hardness_ev	3.9735
PM7_Global_Softness_ev	0.25166729583490627
PM7_Chemical_Potential_ev	-4.8685
PM7_Electronigativity_ev	4.8685
PM7_Back_Donation_Energy_ev	-0.993375
PM7_Electrophilicity_ev	2.982545897823078
OPENEYE_Name	~{N}-[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methyl-4-piperidyl]-3-(hydroxycarbamoyl)benzamide
SMILES	c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)(C)NC(=O)c4cccc(c4)C(=O)NO)N
Canonical_SMILES	ONC(=O)c1cccc(c1)C(=O)NC1(C)CCN(CC1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl
InChI	1/C24H24Cl2N6O3/c1-24(30-22(33)14-4-2-5-15(12-14)23(34)31-35)8-10-32(11-9-24)18-13-28-20(21(27)29-18)16-6-3-7-17(25)19(16)26/h2-7,12-13,35H,8-11H2,1H3,(H2,27,29)(H,30,33)(H,31,34)/f/h30-31H,27H2
InChI_3D	1S/C24H24Cl2N6O3/c1-24(30-22(33)14-4-2-5-15(12-14)23(34)31-35)8-10-32(11-9-24)18-13-28-20(21(27)29-18)16-6-3-7-17(25)19(16)26/h2-7,12-13,35H,8-11H2,1H3,(H2,27,29)(H,30,33)(H,31,34)
AuxInfo	1/1/N:24,2,1,4,5,3,6,19,20,21,22,7,8,10,11,9,12,15,13,14,16,17,18,23,34,35,28,25,26,29,30,27,31,32,33/E:(8,9)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;s3;s4d7;d5s7;d6;d9s12;s9;d8;s14;s10;s11;;;s19;s20;s19s20;s23;s8d14;s15d16;s15s21s22;s16;s17s23;s18;d17;d18;s30;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s28;s28;s29;s30;s33;/rC:4.3353,-.4984,0;-6.533,6.7344,0;3.4699,.0028,0;-6.1833,5.7975,0;-5.891,7.5079,0;4.3397,-1.4984,0;-4.556,6.3997,0;;2.6001,-.5012,0;-5.198,5.6262,0;-4.8992,7.3444,0;3.47,-2.0024,0;2.5958,-1.5063,0;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.8524,4.6879,0;-4.2605,8.1139,0;-2.3989,3.3809,0;-3.262,1.8759,0;-1.5269,2.8808,0;-2.3901,1.3758,0;-3.262,2.8759,0;-4.9848,2.5687,0;.8674,-.4976,0;.8674,1.5126,0;-1.5181,1.8757,0;3.2529,1.8757,0;-3.8669,4.518,0;-4.6075,9.0517,0;-5.4922,3.9194,0;-3.2748,7.9454,0;-3.9688,9.8212,0;3.4745,-3.0024,0;1.7305,-2.0077,0;4.7679,-.2477,0;-7.026,6.8179,0;3.4698,.5028,0;-6.5026,5.4128,0;-6.0658,7.9763,0;4.7735,-1.7471,0;-4.0634,6.314,0;-.4327,-.2506,0;-2.7221,3.7624,0;-2.079,3.7652,0;-3.4321,1.4057,0;-3.7545,1.9622,0;-1.3582,3.3515,0;-1.0339,2.7974,0;-2.0691,.9924,0;-2.7111,.9924,0;-4.8971,2.0764,0;-5.0726,3.0609,0;-5.4771,2.4809,0;3.2543,2.3757,0;3.6852,1.6245,0;-3.547,4.9023,0;-5.1003,9.1359,0;-4.1423,10.2901,0;
Duplicates	CHEMBL5187611
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187611.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187611.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187611.sdf