CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186922_p0_t0 (2528802)

Formula C₃₃H₃₃Cl₂N₇O₃

MW 646.58

InChIKey LQDXCHQGEHUKDL-YRKYSVSKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 82

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 2

XLogP3 0

XLogP 5.96

logP 7.4532

PSA 145.5

MR 181.126

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.82395

PM7_Total_Energy_ev -7219.75869

PM7_Electronic_Energy_ev -68374.89867

PM7_Dipole_Debye 7.82813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -0.906

PM7_COSMO_Area_square_ang 639.68

PM7_COSMO_Volue_cubic_ang 740.43

PM7_Electron_Affinity_ev 0.906

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 7.791

PM7_Global_Hardness_ev 3.8955

PM7_Global_Softness_ev 0.2567064561673726

PM7_Chemical_Potential_ev -4.8015

PM7_Electronigativity_ev 4.8015

PM7_Back_Donation_Energy_ev -0.973875

PM7_Electrophilicity_ev 2.9591069503273006

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

SMILES c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)(C)NCc4ccc(cc4)C(=O)Nc5ccc(cc5)C=CC(=O)NO)N

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

InChI 1/C33H33Cl2N7O3/c1-33(15-17-42(18-16-33)27-20-37-30(31(36)40-27)25-3-2-4-26(34)29(25)35)38-19-22-5-10-23(11-6-22)32(44)39-24-12-7-21(8-13-24)9-14-28(43)41-45/h2-14,20,38,45H,15-19H2,1H3,(H2,36,40)(H,39,44)(H,41,43)/f/h39,41H,36H2

InChI_3D 1S/C33H33Cl2N7O3/c1-33(15-17-42(18-16-33)27-20-37-30(31(36)40-27)25-3-2-4-26(34)29(25)35)38-19-22-5-10-23(11-6-22)32(44)39-24-12-7-21(8-13-24)9-14-28(43)41-45/h2-14,20,38,45H,15-19H2,1H3,(H2,36,40)(H,39,44)(H,41,43)/b14-9+

AuxInfo 1/1/N:32,1,2,11,7,8,5,6,23,3,4,9,10,24,27,28,29,30,33,12,14,16,15,17,13,18,21,26,19,20,22,25,31,44,45,37,34,40,38,35,39,36,42,41,43/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;;s2;s5d6;s3d4;s7d8;s9d10;d11;d13s18;s13;d12;s20;s14;w23;s15;s24;;;s27;s28;s27s28;s31;s16;s12d20;s21d22;s21s29s30;s22;s17s25;s26;s31s33;d25;d26;s39;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;s27;s27;s28;s28;s29;s29;s30;s30;s32;s32;s32;s33;s33;s37;s37;s38;s39;s40;s43;/rC:4.3353,-.4984,0;3.4699,.0028,0;-6.5308,5.5965,0;-6.8255,3.8867,0;-11.1228,5.5091,0;-11.4175,3.7993,0;-5.5402,5.4257,0;-5.8349,3.7159,0;-10.1322,5.3384,0;-10.4269,3.6286,0;4.3397,-1.4984,0;;2.6001,-.5012,0;-11.7604,4.7387,0;-7.1684,4.8261,0;-5.1872,4.4846,0;-9.7792,4.3972,0;3.47,-2.0024,0;2.5958,-1.5063,0;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-12.7459,4.9086,0;-13.3857,4.14,0;-8.1539,4.9959,0;-14.3711,4.3099,0;-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;-4.2018,4.3148,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-8.7937,4.2274,0;-15.011,3.5414,0;-3.2163,4.1449,0;-8.4995,5.9343,0;-14.7168,5.2483,0;-15.9964,3.7112,0;3.4745,-3.0024,0;1.7305,-2.0077,0;4.7679,-.2477,0;3.4698,.5028,0;-6.7043,6.0654,0;-7.146,3.5029,0;-11.2963,5.978,0;-11.7379,3.4155,0;-5.2214,5.8109,0;-5.6635,3.2462,0;-9.8134,5.7236,0;-10.2554,3.1589,0;4.7735,-1.7471,0;-.4327,-.2506,0;-12.9187,5.3777,0;-13.2129,3.6709,0;-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;-4.1168,4.8075,0;-4.2867,3.822,0;3.2543,2.3757,0;3.6852,1.6245,0;-8.6209,3.7582,0;-14.8382,3.0722,0;-2.8964,4.5292,0;-16.3164,3.327,0;

Duplicates CHEMBL5186922_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186922_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186922_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186922_p0_t0.sdf

Formula	C₃₃H₃₃Cl₂N₇O₃
MW	646.58
InChIKey	LQDXCHQGEHUKDL-YRKYSVSKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	82
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	2
XLogP3	0
XLogP	5.96
logP	7.4532
PSA	145.5
MR	181.126
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.82395
PM7_Total_Energy_ev	-7219.75869
PM7_Electronic_Energy_ev	-68374.89867
PM7_Dipole_Debye	7.82813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-0.906
PM7_COSMO_Area_square_ang	639.68
PM7_COSMO_Volue_cubic_ang	740.43
PM7_Electron_Affinity_ev	0.906
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	7.791
PM7_Global_Hardness_ev	3.8955
PM7_Global_Softness_ev	0.2567064561673726
PM7_Chemical_Potential_ev	-4.8015
PM7_Electronigativity_ev	4.8015
PM7_Back_Donation_Energy_ev	-0.973875
PM7_Electrophilicity_ev	2.9591069503273006
OPENEYE_Name	4-[[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methyl-4-piperidyl]amino]methyl]-~{N}-[4-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]phenyl]benzamide
SMILES	c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)(C)NCc4ccc(cc4)C(=O)Nc5ccc(cc5)C=CC(=O)NO)N
Canonical_SMILES	ONC(=O)/C=C/c1ccc(cc1)NC(=O)c1ccc(cc1)CNC1(C)CCN(CC1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl
InChI	1/C33H33Cl2N7O3/c1-33(15-17-42(18-16-33)27-20-37-30(31(36)40-27)25-3-2-4-26(34)29(25)35)38-19-22-5-10-23(11-6-22)32(44)39-24-12-7-21(8-13-24)9-14-28(43)41-45/h2-14,20,38,45H,15-19H2,1H3,(H2,36,40)(H,39,44)(H,41,43)/f/h39,41H,36H2
InChI_3D	1S/C33H33Cl2N7O3/c1-33(15-17-42(18-16-33)27-20-37-30(31(36)40-27)25-3-2-4-26(34)29(25)35)38-19-22-5-10-23(11-6-22)32(44)39-24-12-7-21(8-13-24)9-14-28(43)41-45/h2-14,20,38,45H,15-19H2,1H3,(H2,36,40)(H,39,44)(H,41,43)/b14-9+
AuxInfo	1/1/N:32,1,2,11,7,8,5,6,23,3,4,9,10,24,27,28,29,30,33,12,14,16,15,17,13,18,21,26,19,20,22,25,31,44,45,37,34,40,38,35,39,36,42,41,43/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;;s2;s5d6;s3d4;s7d8;s9d10;d11;d13s18;s13;d12;s20;s14;w23;s15;s24;;;s27;s28;s27s28;s31;s16;s12d20;s21d22;s21s29s30;s22;s17s25;s26;s31s33;d25;d26;s39;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;s27;s27;s28;s28;s29;s29;s30;s30;s32;s32;s32;s33;s33;s37;s37;s38;s39;s40;s43;/rC:4.3353,-.4984,0;3.4699,.0028,0;-6.5308,5.5965,0;-6.8255,3.8867,0;-11.1228,5.5091,0;-11.4175,3.7993,0;-5.5402,5.4257,0;-5.8349,3.7159,0;-10.1322,5.3384,0;-10.4269,3.6286,0;4.3397,-1.4984,0;;2.6001,-.5012,0;-11.7604,4.7387,0;-7.1684,4.8261,0;-5.1872,4.4846,0;-9.7792,4.3972,0;3.47,-2.0024,0;2.5958,-1.5063,0;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-12.7459,4.9086,0;-13.3857,4.14,0;-8.1539,4.9959,0;-14.3711,4.3099,0;-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;-4.2018,4.3148,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-8.7937,4.2274,0;-15.011,3.5414,0;-3.2163,4.1449,0;-8.4995,5.9343,0;-14.7168,5.2483,0;-15.9964,3.7112,0;3.4745,-3.0024,0;1.7305,-2.0077,0;4.7679,-.2477,0;3.4698,.5028,0;-6.7043,6.0654,0;-7.146,3.5029,0;-11.2963,5.978,0;-11.7379,3.4155,0;-5.2214,5.8109,0;-5.6635,3.2462,0;-9.8134,5.7236,0;-10.2554,3.1589,0;4.7735,-1.7471,0;-.4327,-.2506,0;-12.9187,5.3777,0;-13.2129,3.6709,0;-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;-4.1168,4.8075,0;-4.2867,3.822,0;3.2543,2.3757,0;3.6852,1.6245,0;-8.6209,3.7582,0;-14.8382,3.0722,0;-2.8964,4.5292,0;-16.3164,3.327,0;
Duplicates	CHEMBL5186922_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186922_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186922_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186922_p0_t0.sdf