CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189911_p0_t0 (2532054)

Formula C₃₄H₃₅Cl₂N₇O₃

MW 660.6

InChIKey CJJLAWVMRURPRM-QQJGFRFENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 13

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 6.02

logP 7.4488

PSA 145.5

MR 184.395

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.44533

PM7_Total_Energy_ev -7369.59531

PM7_Electronic_Energy_ev -72412.40672

PM7_Dipole_Debye 3.45873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.65

PM7_LUMO_Energy_ev -1.004

PM7_COSMO_Area_square_ang 660.7

PM7_COSMO_Volue_cubic_ang 764.48

PM7_Electron_Affinity_ev 1.004

PM7_Ionization_Energy_ev 8.65

PM7_Energy_Gap_ev 7.646

PM7_Global_Hardness_ev 3.823

PM7_Global_Softness_ev 0.26157467957101754

PM7_Chemical_Potential_ev -4.827

PM7_Electronigativity_ev 4.827

PM7_Back_Donation_Energy_ev -0.95575

PM7_Electrophilicity_ev 3.0473357311012292

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]methyl]benzamide

SMILES c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)(C)NCc4ccc(cc4)C(=O)NCc5ccc(cc5)C=CC(=O)NO)N

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

InChI 1/C34H35Cl2N7O3/c1-34(15-17-43(18-16-34)28-21-38-31(32(37)41-28)26-3-2-4-27(35)30(26)36)40-20-24-9-12-25(13-10-24)33(45)39-19-23-7-5-22(6-8-23)11-14-29(44)42-46/h2-14,21,40,46H,15-20H2,1H3,(H2,37,41)(H,39,45)(H,42,44)/f/h39,42H,37H2

InChI_3D 1S/C34H35Cl2N7O3/c1-34(15-17-43(18-16-34)28-21-38-31(32(37)41-28)26-3-2-4-27(35)30(26)36)40-20-24-9-12-25(13-10-24)33(45)39-19-23-7-5-22(6-8-23)11-14-29(44)42-46/h2-14,21,40,46H,15-20H2,1H3,(H2,37,41)(H,39,45)(H,42,44)/b14-11+

AuxInfo 1/1/N:32,1,2,11,3,4,7,8,9,10,23,5,6,24,27,28,29,30,33,34,12,14,16,17,15,13,18,21,26,19,20,22,25,31,45,46,38,35,39,41,36,40,37,43,42,44/E:(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;;s2;s3d4;s5d6;s7d8;s9d10;d11;d13s18;s13;d12;s20;s14;w23;s15;s24;;;s27;s28;s27s28;s31;s16;s17;s12d20;s21d22;s21s29s30;s22;s25s33;s26;s31s34;d25;d26;s40;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;s34;s34;s38;s38;s39;s40;s41;s44;/rC:4.3353,-.4984,0;3.4699,.0028,0;-12.1082,5.679,0;-12.4029,3.9692,0;-6.5308,5.5965,0;-6.8255,3.8867,0;-11.1176,5.5082,0;-11.4123,3.7984,0;-5.5402,5.4257,0;-5.8349,3.7159,0;4.3397,-1.4984,0;;2.6001,-.5012,0;-12.7459,4.9086,0;-7.1684,4.8261,0;-10.7647,4.5671,0;-5.1872,4.4846,0;3.47,-2.0024,0;2.5958,-1.5063,0;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-13.7313,5.0784,0;-14.3711,4.3099,0;-8.1539,4.9959,0;-15.3566,4.4797,0;-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;-9.7792,4.3972,0;-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;-15.9964,3.7112,0;-3.2163,4.1449,0;-8.4995,5.9343,0;-15.7023,5.4181,0;-16.9819,3.8811,0;3.4745,-3.0024,0;1.7305,-2.0077,0;4.7679,-.2477,0;3.4698,.5028,0;-12.2817,6.1479,0;-12.7234,3.5854,0;-6.7043,6.0654,0;-7.146,3.5029,0;-10.7989,5.8934,0;-11.2409,3.3287,0;-5.2214,5.8109,0;-5.6635,3.2462,0;4.7735,-1.7471,0;-.4327,-.2506,0;-13.9041,5.5476,0;-14.1983,3.8407,0;-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;-9.6943,4.89,0;-9.8641,3.9045,0;-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;-15.8236,3.242,0;-2.8964,4.5292,0;-17.3018,3.4968,0;

Duplicates CHEMBL5189911_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189911_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189911_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189911_p0_t0.sdf

Formula	C₃₄H₃₅Cl₂N₇O₃
MW	660.6
InChIKey	CJJLAWVMRURPRM-QQJGFRFENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	13
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	6.02
logP	7.4488
PSA	145.5
MR	184.395
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.44533
PM7_Total_Energy_ev	-7369.59531
PM7_Electronic_Energy_ev	-72412.40672
PM7_Dipole_Debye	3.45873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.65
PM7_LUMO_Energy_ev	-1.004
PM7_COSMO_Area_square_ang	660.7
PM7_COSMO_Volue_cubic_ang	764.48
PM7_Electron_Affinity_ev	1.004
PM7_Ionization_Energy_ev	8.65
PM7_Energy_Gap_ev	7.646
PM7_Global_Hardness_ev	3.823
PM7_Global_Softness_ev	0.26157467957101754
PM7_Chemical_Potential_ev	-4.827
PM7_Electronigativity_ev	4.827
PM7_Back_Donation_Energy_ev	-0.95575
PM7_Electrophilicity_ev	3.0473357311012292
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]methyl]benzamide
SMILES	c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)(C)NCc4ccc(cc4)C(=O)NCc5ccc(cc5)C=CC(=O)NO)N
Canonical_SMILES	ONC(=O)/C=C/c1ccc(cc1)CNC(=O)c1ccc(cc1)CNC1(C)CCN(CC1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl
InChI	1/C34H35Cl2N7O3/c1-34(15-17-43(18-16-34)28-21-38-31(32(37)41-28)26-3-2-4-27(35)30(26)36)40-20-24-9-12-25(13-10-24)33(45)39-19-23-7-5-22(6-8-23)11-14-29(44)42-46/h2-14,21,40,46H,15-20H2,1H3,(H2,37,41)(H,39,45)(H,42,44)/f/h39,42H,37H2
InChI_3D	1S/C34H35Cl2N7O3/c1-34(15-17-43(18-16-34)28-21-38-31(32(37)41-28)26-3-2-4-27(35)30(26)36)40-20-24-9-12-25(13-10-24)33(45)39-19-23-7-5-22(6-8-23)11-14-29(44)42-46/h2-14,21,40,46H,15-20H2,1H3,(H2,37,41)(H,39,45)(H,42,44)/b14-11+
AuxInfo	1/1/N:32,1,2,11,3,4,7,8,9,10,23,5,6,24,27,28,29,30,33,34,12,14,16,17,15,13,18,21,26,19,20,22,25,31,45,46,38,35,39,41,36,40,37,43,42,44/E:(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;;s2;s3d4;s5d6;s7d8;s9d10;d11;d13s18;s13;d12;s20;s14;w23;s15;s24;;;s27;s28;s27s28;s31;s16;s17;s12d20;s21d22;s21s29s30;s22;s25s33;s26;s31s34;d25;d26;s40;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;s34;s34;s38;s38;s39;s40;s41;s44;/rC:4.3353,-.4984,0;3.4699,.0028,0;-12.1082,5.679,0;-12.4029,3.9692,0;-6.5308,5.5965,0;-6.8255,3.8867,0;-11.1176,5.5082,0;-11.4123,3.7984,0;-5.5402,5.4257,0;-5.8349,3.7159,0;4.3397,-1.4984,0;;2.6001,-.5012,0;-12.7459,4.9086,0;-7.1684,4.8261,0;-10.7647,4.5671,0;-5.1872,4.4846,0;3.47,-2.0024,0;2.5958,-1.5063,0;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-13.7313,5.0784,0;-14.3711,4.3099,0;-8.1539,4.9959,0;-15.3566,4.4797,0;-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;-9.7792,4.3972,0;-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;-15.9964,3.7112,0;-3.2163,4.1449,0;-8.4995,5.9343,0;-15.7023,5.4181,0;-16.9819,3.8811,0;3.4745,-3.0024,0;1.7305,-2.0077,0;4.7679,-.2477,0;3.4698,.5028,0;-12.2817,6.1479,0;-12.7234,3.5854,0;-6.7043,6.0654,0;-7.146,3.5029,0;-10.7989,5.8934,0;-11.2409,3.3287,0;-5.2214,5.8109,0;-5.6635,3.2462,0;4.7735,-1.7471,0;-.4327,-.2506,0;-13.9041,5.5476,0;-14.1983,3.8407,0;-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;-9.6943,4.89,0;-9.8641,3.9045,0;-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;-15.8236,3.242,0;-2.8964,4.5292,0;-17.3018,3.4968,0;
Duplicates	CHEMBL5189911_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189911_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189911_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189911_p0_t0.sdf