CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198194_p0_t0 (2541110)

Formula C₂₈H₃₁Cl₂N₇O₃

MW 584.5

InChIKey DADBALWTMMVAKC-HXRGGRKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.16

logP 5.635

PSA 145.5

MR 159.527

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.77059

PM7_Total_Energy_ev -6578.89526

PM7_Electronic_Energy_ev -61118.10613

PM7_Dipole_Debye 4.8124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.709

PM7_LUMO_Energy_ev -1.006

PM7_COSMO_Area_square_ang 580.61

PM7_COSMO_Volue_cubic_ang 670.43

PM7_Electron_Affinity_ev 1.006

PM7_Ionization_Energy_ev 8.709

PM7_Energy_Gap_ev 7.703

PM7_Global_Hardness_ev 3.8515

PM7_Global_Softness_ev 0.2596391016487083

PM7_Chemical_Potential_ev -4.8575

PM7_Electronigativity_ev 4.8575

PM7_Back_Donation_Energy_ev -0.962875

PM7_Electrophilicity_ev 3.063132058938076

OPENEYE_Name 2-[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methyl-4-piperidyl]amino]-~{N}-[[4-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]phenyl]methyl]acetamide

SMILES c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)(C)NCC(=O)NCc4ccc(cc4)C=CC(=O)NO)N

Canonical_SMILES ONC(=O)/C=C/c1ccc(cc1)CNC(=O)CNC1(C)CCN(CC1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl

InChI 1/C28H31Cl2N7O3/c1-28(34-17-24(39)32-15-19-7-5-18(6-8-19)9-10-23(38)36-40)11-13-37(14-12-28)22-16-33-26(27(31)35-22)20-3-2-4-21(29)25(20)30/h2-10,16,34,40H,11-15,17H2,1H3,(H2,31,35)(H,32,39)(H,36,38)/f/h32,36H,31H2

InChI_3D 1S/C28H31Cl2N7O3/c1-28(34-17-24(39)32-15-19-7-5-18(6-8-19)9-10-23(38)36-40)11-13-37(14-12-28)22-16-33-26(27(31)35-22)20-3-2-4-21(29)25(20)30/h2-10,16,34,40H,11-15,17H2,1H3,(H2,31,35)(H,32,39)(H,36,38)/b10-9+

AuxInfo 1/1/N:26,1,2,7,3,4,5,6,17,18,21,22,23,24,27,8,28,10,11,9,12,15,19,20,13,14,16,25,39,40,32,34,29,35,30,33,31,36,37,38/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2;s3d4;s5d6;d7;d9s12;s9;d8;s14;s10;w17;s18;;;;s21;s22;s21s22;s25;s11;s20;s8d14;s15d16;s15s23s24;s16;s19;s20s27;s25s28;d19;d20;s33;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s28;s28;s32;s32;s33;s34;s35;s38;/rC:4.3353,-.4984,0;3.4699,.0028,0;-9.1416,5.1676,0;-9.4363,3.4578,0;-8.151,4.9969,0;-8.4457,3.2871,0;4.3397,-1.4984,0;;2.6001,-.5012,0;-9.7792,4.3972,0;-7.798,4.0558,0;3.47,-2.0024,0;2.5958,-1.5063,0;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-10.7647,4.5671,0;-11.4045,3.7986,0;-12.39,3.9684,0;-5.1872,4.4846,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;-2.6114,2.5028,0;-4.3342,2.1956,0;-6.8125,3.8859,0;-4.2018,4.3148,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-13.0298,3.1999,0;-5.8271,3.7161,0;-3.2163,4.1449,0;-12.7356,4.9068,0;-5.5329,5.423,0;-14.0153,3.3698,0;3.4745,-3.0024,0;1.7305,-2.0077,0;4.7679,-.2477,0;3.4698,.5028,0;-9.3151,5.6366,0;-9.7567,3.0741,0;-7.8322,5.3821,0;-8.2742,2.8174,0;4.7735,-1.7471,0;-.4327,-.2506,0;-10.9375,5.0363,0;-11.2317,3.3294,0;-2.0715,3.3893,0;-1.4284,3.392,0;-2.7815,1.0326,0;-3.1039,1.5891,0;-.7076,2.9784,0;-.3833,2.4242,0;-1.4185,.6193,0;-2.0605,.6193,0;-4.2465,1.7033,0;-4.422,2.6878,0;-4.8265,2.1078,0;-6.7276,4.3787,0;-6.8975,3.3932,0;-4.1168,4.8075,0;-4.2867,3.822,0;3.2543,2.3757,0;3.6852,1.6245,0;-12.857,2.7307,0;-5.6542,3.2469,0;-2.8964,4.5292,0;-14.3352,2.9855,0;

Duplicates CHEMBL5198194_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198194_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198194_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198194_p0_t0.sdf

Formula	C₂₈H₃₁Cl₂N₇O₃
MW	584.5
InChIKey	DADBALWTMMVAKC-HXRGGRKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.16
logP	5.635
PSA	145.5
MR	159.527
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.77059
PM7_Total_Energy_ev	-6578.89526
PM7_Electronic_Energy_ev	-61118.10613
PM7_Dipole_Debye	4.8124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.709
PM7_LUMO_Energy_ev	-1.006
PM7_COSMO_Area_square_ang	580.61
PM7_COSMO_Volue_cubic_ang	670.43
PM7_Electron_Affinity_ev	1.006
PM7_Ionization_Energy_ev	8.709
PM7_Energy_Gap_ev	7.703
PM7_Global_Hardness_ev	3.8515
PM7_Global_Softness_ev	0.2596391016487083
PM7_Chemical_Potential_ev	-4.8575
PM7_Electronigativity_ev	4.8575
PM7_Back_Donation_Energy_ev	-0.962875
PM7_Electrophilicity_ev	3.063132058938076
OPENEYE_Name	2-[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methyl-4-piperidyl]amino]-~{N}-[[4-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]phenyl]methyl]acetamide
SMILES	c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)(C)NCC(=O)NCc4ccc(cc4)C=CC(=O)NO)N
Canonical_SMILES	ONC(=O)/C=C/c1ccc(cc1)CNC(=O)CNC1(C)CCN(CC1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl
InChI	1/C28H31Cl2N7O3/c1-28(34-17-24(39)32-15-19-7-5-18(6-8-19)9-10-23(38)36-40)11-13-37(14-12-28)22-16-33-26(27(31)35-22)20-3-2-4-21(29)25(20)30/h2-10,16,34,40H,11-15,17H2,1H3,(H2,31,35)(H,32,39)(H,36,38)/f/h32,36H,31H2
InChI_3D	1S/C28H31Cl2N7O3/c1-28(34-17-24(39)32-15-19-7-5-18(6-8-19)9-10-23(38)36-40)11-13-37(14-12-28)22-16-33-26(27(31)35-22)20-3-2-4-21(29)25(20)30/h2-10,16,34,40H,11-15,17H2,1H3,(H2,31,35)(H,32,39)(H,36,38)/b10-9+
AuxInfo	1/1/N:26,1,2,7,3,4,5,6,17,18,21,22,23,24,27,8,28,10,11,9,12,15,19,20,13,14,16,25,39,40,32,34,29,35,30,33,31,36,37,38/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2;s3d4;s5d6;d7;d9s12;s9;d8;s14;s10;w17;s18;;;;s21;s22;s21s22;s25;s11;s20;s8d14;s15d16;s15s23s24;s16;s19;s20s27;s25s28;d19;d20;s33;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s28;s28;s32;s32;s33;s34;s35;s38;/rC:4.3353,-.4984,0;3.4699,.0028,0;-9.1416,5.1676,0;-9.4363,3.4578,0;-8.151,4.9969,0;-8.4457,3.2871,0;4.3397,-1.4984,0;;2.6001,-.5012,0;-9.7792,4.3972,0;-7.798,4.0558,0;3.47,-2.0024,0;2.5958,-1.5063,0;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-10.7647,4.5671,0;-11.4045,3.7986,0;-12.39,3.9684,0;-5.1872,4.4846,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;-2.6114,2.5028,0;-4.3342,2.1956,0;-6.8125,3.8859,0;-4.2018,4.3148,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-13.0298,3.1999,0;-5.8271,3.7161,0;-3.2163,4.1449,0;-12.7356,4.9068,0;-5.5329,5.423,0;-14.0153,3.3698,0;3.4745,-3.0024,0;1.7305,-2.0077,0;4.7679,-.2477,0;3.4698,.5028,0;-9.3151,5.6366,0;-9.7567,3.0741,0;-7.8322,5.3821,0;-8.2742,2.8174,0;4.7735,-1.7471,0;-.4327,-.2506,0;-10.9375,5.0363,0;-11.2317,3.3294,0;-2.0715,3.3893,0;-1.4284,3.392,0;-2.7815,1.0326,0;-3.1039,1.5891,0;-.7076,2.9784,0;-.3833,2.4242,0;-1.4185,.6193,0;-2.0605,.6193,0;-4.2465,1.7033,0;-4.422,2.6878,0;-4.8265,2.1078,0;-6.7276,4.3787,0;-6.8975,3.3932,0;-4.1168,4.8075,0;-4.2867,3.822,0;3.2543,2.3757,0;3.6852,1.6245,0;-12.857,2.7307,0;-5.6542,3.2469,0;-2.8964,4.5292,0;-14.3352,2.9855,0;
Duplicates	CHEMBL5198194_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198194_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198194_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198194_p0_t0.sdf