CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189911_p7_t0 (2532056)

Formula C₃₄H₃₆Cl₂N₇O₃

MW 661.61

InChIKey CJJLAWVMRURPRM-OWLGAHOTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 82

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 6.02

logP 6.0317

PSA 150.08

MR 185.652

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 164.66469

PM7_Total_Energy_ev -7376.74191

PM7_Electronic_Energy_ev -74234.95284

PM7_Dipole_Debye 25.00997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.646

PM7_LUMO_Energy_ev -4.074

PM7_COSMO_Area_square_ang 660.08

PM7_COSMO_Volue_cubic_ang 767.44

PM7_Electron_Affinity_ev 4.074

PM7_Ionization_Energy_ev 10.646

PM7_Energy_Gap_ev 6.572

PM7_Global_Hardness_ev 3.286

PM7_Global_Softness_ev 0.30432136335970783

PM7_Chemical_Potential_ev -7.36

PM7_Electronigativity_ev 7.36

PM7_Back_Donation_Energy_ev -0.8215

PM7_Electrophilicity_ev 8.242483262325015

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

SMILES c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)(C)[NH2+]Cc4ccc(cc4)C(=O)NCc5ccc(cc5)C=CC(=O)NO)N

Canonical_SMILES ONC(=O)/C=C/c1ccc(cc1)CNC(=O)c1ccc(cc1)C[NH2+]C1(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)/p+1/fC34H36Cl2N7O3/h39-40,42H,37H2/q+1

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)/p+1/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:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;/rC:4.3353,-.4984,0;3.4699,.0028,0;-6.3337,12.6126,0;-7.9618,12.0129,0;-3.6165,7.7411,0;-5.2445,7.1414,0;-5.9863,11.6693,0;-7.6144,11.0696,0;-3.269,6.7979,0;-4.8971,6.1982,0;4.3397,-1.4984,0;;2.6001,-.5012,0;-7.3197,12.7796,0;-4.6025,7.9081,0;-6.6249,10.8931,0;-3.9076,6.0216,0;3.47,-2.0024,0;2.5958,-1.5063,0;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-7.6654,13.7179,0;-8.6508,13.8878,0;-4.9481,8.8465,0;-8.9965,14.8261,0;-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;-6.2792,9.9547,0;-3.5619,5.0833,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-5.9336,9.0163,0;-9.982,14.996,0;-3.2163,4.1449,0;-4.3083,9.615,0;-8.3567,15.5947,0;-10.3276,15.9344,0;3.4745,-3.0024,0;1.7305,-2.0077,0;4.7679,-.2477,0;3.4698,.5028,0;-6.0144,12.9973,0;-8.4544,12.0985,0;-3.2971,8.1259,0;-5.7371,7.2271,0;-5.4933,11.5859,0;-7.9354,10.6863,0;-2.776,6.7144,0;-5.2181,5.8149,0;4.7735,-1.7471,0;-.4327,-.2506,0;-7.3455,14.1022,0;-8.9708,13.5035,0;-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;-5.81,10.1275,0;-6.7484,9.7819,0;-3.0928,5.2561,0;-4.0311,4.9104,0;3.2543,2.3757,0;3.6852,1.6245,0;-6.2535,8.6321,0;-10.3019,14.6117,0;-3.6855,3.9721,0;-10.8203,16.0193,0;-2.7471,4.3177,0;

Duplicates CHEMBL5189911_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189911_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189911_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189911_p7_t0.sdf

Formula	C₃₄H₃₆Cl₂N₇O₃
MW	661.61
InChIKey	CJJLAWVMRURPRM-OWLGAHOTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	82
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	6.02
logP	6.0317
PSA	150.08
MR	185.652
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	164.66469
PM7_Total_Energy_ev	-7376.74191
PM7_Electronic_Energy_ev	-74234.95284
PM7_Dipole_Debye	25.00997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.646
PM7_LUMO_Energy_ev	-4.074
PM7_COSMO_Area_square_ang	660.08
PM7_COSMO_Volue_cubic_ang	767.44
PM7_Electron_Affinity_ev	4.074
PM7_Ionization_Energy_ev	10.646
PM7_Energy_Gap_ev	6.572
PM7_Global_Hardness_ev	3.286
PM7_Global_Softness_ev	0.30432136335970783
PM7_Chemical_Potential_ev	-7.36
PM7_Electronigativity_ev	7.36
PM7_Back_Donation_Energy_ev	-0.8215
PM7_Electrophilicity_ev	8.242483262325015
OPENEYE_Name	[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methyl-4-piperidyl]-[[4-[[4-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]phenyl]methylcarbamoyl]phenyl]methyl]ammonium
SMILES	c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)(C)[NH2+]Cc4ccc(cc4)C(=O)NCc5ccc(cc5)C=CC(=O)NO)N
Canonical_SMILES	ONC(=O)/C=C/c1ccc(cc1)CNC(=O)c1ccc(cc1)C[NH2+]C1(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)/p+1/fC34H36Cl2N7O3/h39-40,42H,37H2/q+1
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)/p+1/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:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;/rC:4.3353,-.4984,0;3.4699,.0028,0;-6.3337,12.6126,0;-7.9618,12.0129,0;-3.6165,7.7411,0;-5.2445,7.1414,0;-5.9863,11.6693,0;-7.6144,11.0696,0;-3.269,6.7979,0;-4.8971,6.1982,0;4.3397,-1.4984,0;;2.6001,-.5012,0;-7.3197,12.7796,0;-4.6025,7.9081,0;-6.6249,10.8931,0;-3.9076,6.0216,0;3.47,-2.0024,0;2.5958,-1.5063,0;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-7.6654,13.7179,0;-8.6508,13.8878,0;-4.9481,8.8465,0;-8.9965,14.8261,0;-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;-6.2792,9.9547,0;-3.5619,5.0833,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-5.9336,9.0163,0;-9.982,14.996,0;-3.2163,4.1449,0;-4.3083,9.615,0;-8.3567,15.5947,0;-10.3276,15.9344,0;3.4745,-3.0024,0;1.7305,-2.0077,0;4.7679,-.2477,0;3.4698,.5028,0;-6.0144,12.9973,0;-8.4544,12.0985,0;-3.2971,8.1259,0;-5.7371,7.2271,0;-5.4933,11.5859,0;-7.9354,10.6863,0;-2.776,6.7144,0;-5.2181,5.8149,0;4.7735,-1.7471,0;-.4327,-.2506,0;-7.3455,14.1022,0;-8.9708,13.5035,0;-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;-5.81,10.1275,0;-6.7484,9.7819,0;-3.0928,5.2561,0;-4.0311,4.9104,0;3.2543,2.3757,0;3.6852,1.6245,0;-6.2535,8.6321,0;-10.3019,14.6117,0;-3.6855,3.9721,0;-10.8203,16.0193,0;-2.7471,4.3177,0;
Duplicates	CHEMBL5189911_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189911_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189911_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189911_p7_t0.sdf