CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198194_p0_t1 (2541111)

Formula C₂₈H₃₂Cl₂N₇O₃

MW 585.51

InChIKey BZTALUXYZBMPGT-MTSYSRJWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.38

logP 4.534

PSA 147.25

MR 161.673

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.99932

PM7_Total_Energy_ev -6585.38358

PM7_Electronic_Energy_ev -59168.91735

PM7_Dipole_Debye 11.41503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.898

PM7_LUMO_Energy_ev -3.823

PM7_COSMO_Area_square_ang 585.17

PM7_COSMO_Volue_cubic_ang 679

PM7_Electron_Affinity_ev 3.823

PM7_Ionization_Energy_ev 10.898

PM7_Energy_Gap_ev 7.075

PM7_Global_Hardness_ev 3.5375

PM7_Global_Softness_ev 0.2826855123674912

PM7_Chemical_Potential_ev -7.3605

PM7_Electronigativity_ev 7.3605

PM7_Back_Donation_Energy_ev -0.884375

PM7_Electrophilicity_ev 7.657520883392226

OPENEYE_Name [1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methyl-4-piperidyl]-[2-[[4-(3-nitroso-3-oxo-propyl)phenyl]methylamino]-2-oxo-ethyl]ammonium

SMILES c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)(C)[NH2+]CC(=O)NCc4ccc(cc4)CCC(=O)N=O)N

Canonical_SMILES O=NC(=O)CCc1ccc(cc1)CNC(=O)C[NH2+]C1(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/h2-8,16,34H,9-15,17H2,1H3,(H2,31,35)(H,32,39)/p+1/fC28H32Cl2N7O3/h32,34H,31H2/q+1

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/h2-8,16,34H,9-15,17H2,1H3,(H2,31,35)(H,32,39)/p+1

AuxInfo 1/1/N:24,1,2,7,3,4,5,6,25,27,19,20,21,22,26,8,28,10,11,9,12,15,17,18,13,14,16,23,39,40,33,34,29,35,30,31,32,36,37,38/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2;s3d4;s5d6;d7;d9s12;s9;d8;s14;;;;;s19;s20;s19s20;s23;s10;s11;s17s25;s18;s8d14;s15d16;s17;s15s21s22;s16;s18s26;s23s28;d17;d18;d31;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;s33;s34;s35;s35;/rC:4.3353,-.4984,0;3.4699,.0028,0;-5.2932,9.7877,0;-6.9213,9.188,0;-4.9458,8.8445,0;-6.5738,8.2448,0;4.3397,-1.4984,0;;2.6001,-.5012,0;-6.2792,9.9547,0;-5.5843,8.0682,0;3.47,-2.0024,0;2.5958,-1.5063,0;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-7.3161,12.7698,0;-3.9076,6.0216,0;-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;-6.6249,10.8931,0;-5.2387,7.1299,0;-6.9705,11.8314,0;-3.5619,5.0833,0;.8674,-.4976,0;.8674,1.5126,0;-8.3016,12.9397,0;-.8675,1.5026,0;3.2529,1.8757,0;-4.893,6.1915,0;-3.2163,4.1449,0;-6.6763,13.5383,0;-3.2677,6.7902,0;-8.6472,13.878,0;3.4745,-3.0024,0;1.7305,-2.0077,0;4.7679,-.2477,0;3.4698,.5028,0;-4.9739,10.1724,0;-7.4139,9.2737,0;-4.4528,8.761,0;-6.8949,7.8615,0;4.7735,-1.7471,0;-.4327,-.2506,0;-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;-7.094,10.7203,0;-6.1557,11.0659,0;-4.7695,7.3027,0;-5.7079,6.957,0;-6.5013,12.0043,0;-7.4397,11.6586,0;-3.0928,5.2561,0;-4.0311,4.9104,0;3.2543,2.3757,0;3.6852,1.6245,0;-5.213,5.8072,0;-3.6855,3.9721,0;-2.7471,4.3177,0;

Duplicates CHEMBL5198194_p0_t1;CHEMBL5198194_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198194_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198194_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198194_p0_t1.sdf

Formula	C₂₈H₃₂Cl₂N₇O₃
MW	585.51
InChIKey	BZTALUXYZBMPGT-MTSYSRJWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.38
logP	4.534
PSA	147.25
MR	161.673
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.99932
PM7_Total_Energy_ev	-6585.38358
PM7_Electronic_Energy_ev	-59168.91735
PM7_Dipole_Debye	11.41503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.898
PM7_LUMO_Energy_ev	-3.823
PM7_COSMO_Area_square_ang	585.17
PM7_COSMO_Volue_cubic_ang	679
PM7_Electron_Affinity_ev	3.823
PM7_Ionization_Energy_ev	10.898
PM7_Energy_Gap_ev	7.075
PM7_Global_Hardness_ev	3.5375
PM7_Global_Softness_ev	0.2826855123674912
PM7_Chemical_Potential_ev	-7.3605
PM7_Electronigativity_ev	7.3605
PM7_Back_Donation_Energy_ev	-0.884375
PM7_Electrophilicity_ev	7.657520883392226
OPENEYE_Name	[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methyl-4-piperidyl]-[2-[[4-(3-nitroso-3-oxo-propyl)phenyl]methylamino]-2-oxo-ethyl]ammonium
SMILES	c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)(C)[NH2+]CC(=O)NCc4ccc(cc4)CCC(=O)N=O)N
Canonical_SMILES	O=NC(=O)CCc1ccc(cc1)CNC(=O)C[NH2+]C1(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/h2-8,16,34H,9-15,17H2,1H3,(H2,31,35)(H,32,39)/p+1/fC28H32Cl2N7O3/h32,34H,31H2/q+1
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/h2-8,16,34H,9-15,17H2,1H3,(H2,31,35)(H,32,39)/p+1
AuxInfo	1/1/N:24,1,2,7,3,4,5,6,25,27,19,20,21,22,26,8,28,10,11,9,12,15,17,18,13,14,16,23,39,40,33,34,29,35,30,31,32,36,37,38/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2;s3d4;s5d6;d7;d9s12;s9;d8;s14;;;;;s19;s20;s19s20;s23;s10;s11;s17s25;s18;s8d14;s15d16;s17;s15s21s22;s16;s18s26;s23s28;d17;d18;d31;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;s33;s34;s35;s35;/rC:4.3353,-.4984,0;3.4699,.0028,0;-5.2932,9.7877,0;-6.9213,9.188,0;-4.9458,8.8445,0;-6.5738,8.2448,0;4.3397,-1.4984,0;;2.6001,-.5012,0;-6.2792,9.9547,0;-5.5843,8.0682,0;3.47,-2.0024,0;2.5958,-1.5063,0;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-7.3161,12.7698,0;-3.9076,6.0216,0;-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;-6.6249,10.8931,0;-5.2387,7.1299,0;-6.9705,11.8314,0;-3.5619,5.0833,0;.8674,-.4976,0;.8674,1.5126,0;-8.3016,12.9397,0;-.8675,1.5026,0;3.2529,1.8757,0;-4.893,6.1915,0;-3.2163,4.1449,0;-6.6763,13.5383,0;-3.2677,6.7902,0;-8.6472,13.878,0;3.4745,-3.0024,0;1.7305,-2.0077,0;4.7679,-.2477,0;3.4698,.5028,0;-4.9739,10.1724,0;-7.4139,9.2737,0;-4.4528,8.761,0;-6.8949,7.8615,0;4.7735,-1.7471,0;-.4327,-.2506,0;-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;-7.094,10.7203,0;-6.1557,11.0659,0;-4.7695,7.3027,0;-5.7079,6.957,0;-6.5013,12.0043,0;-7.4397,11.6586,0;-3.0928,5.2561,0;-4.0311,4.9104,0;3.2543,2.3757,0;3.6852,1.6245,0;-5.213,5.8072,0;-3.6855,3.9721,0;-2.7471,4.3177,0;
Duplicates	CHEMBL5198194_p0_t1;CHEMBL5198194_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198194_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198194_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198194_p0_t1.sdf