CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187828_t1 (2529763)

Formula C₂₉H₃₁Cl₂N₇O₄

MW 612.51

InChIKey ZCLKNBTUKIBUQS-OPGMIBJVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.65

logP 5.8678

PSA 159.74

MR 165.423

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.93503

PM7_Total_Energy_ev -6997.00421

PM7_Electronic_Energy_ev -74790.79591

PM7_Dipole_Debye 9.4558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.495

PM7_LUMO_Energy_ev -1.887

PM7_COSMO_Area_square_ang 503.11

PM7_COSMO_Volue_cubic_ang 716.28

PM7_Electron_Affinity_ev 1.887

PM7_Ionization_Energy_ev 8.495

PM7_Energy_Gap_ev 6.608

PM7_Global_Hardness_ev 3.304

PM7_Global_Softness_ev 0.3026634382566586

PM7_Chemical_Potential_ev -5.191

PM7_Electronigativity_ev 5.191

PM7_Back_Donation_Energy_ev -0.826

PM7_Electrophilicity_ev 4.077857294188862

OPENEYE_Name ~{N}'-[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methyl-4-piperidyl]-~{N}-[[3-(3-nitroso-3-oxo-propyl)phenyl]methyl]propanediamide

SMILES c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)(C)NC(=O)CC(=O)NCc4cccc(c4)CCC(=O)N=O)N

Canonical_SMILES O=NC(=O)CCc1cccc(c1)CNC(=O)CC(=O)NC1(C)CCN(CC1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl

InChI 1/C29H31Cl2N7O4/c1-29(36-25(41)15-24(40)33-16-19-5-2-4-18(14-19)8-9-23(39)37-42)10-12-38(13-11-29)22-17-34-27(28(32)35-22)20-6-3-7-21(30)26(20)31/h2-7,14,17H,8-13,15-16H2,1H3,(H2,32,35)(H,33,40)(H,36,41)/f/h33,36H,32H2

InChI_3D 1S/C29H31Cl2N7O4/c1-29(36-25(41)15-24(40)33-16-19-5-2-4-18(14-19)8-9-23(39)37-42)10-12-38(13-11-29)22-17-34-27(28(32)35-22)20-6-3-7-21(30)26(20)31/h2-7,14,17H,8-13,15-16H2,1H3,(H2,32,35)(H,33,40)(H,36,41)

AuxInfo 1/1/N:27,2,1,4,5,3,6,17,18,22,23,24,25,7,29,28,8,10,11,9,12,15,19,21,20,13,14,16,26,41,42,33,36,30,31,35,34,32,37,39,38,40/E:(10,11)(12,13)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;s3;s4d7;d5s7;d6;d9s12;s9;d8;s14;s10;s17;s18;;;;;s22;s23;s22s23;s26;s11;s20s21;s8d14;s15d16;s15s24s25;s16;s19;s20s26;s21s28;d19;d20;d21;d34;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s29;s29;s33;s33;s35;s36;/rC:4.3353,-.4984,0;-6.9293,10.3307,0;3.4699,.0028,0;-7.9153,10.4977,0;-6.5819,9.3874,0;4.3397,-1.4984,0;-8.2099,8.7878,0;;2.6001,-.5012,0;-8.5574,9.731,0;-7.2204,8.6112,0;3.47,-2.0024,0;2.5958,-1.5063,0;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-9.5426,9.9023,0;-10.5278,10.0736,0;-11.513,10.2448,0;-4.8524,4.6879,0;-5.5436,6.5646,0;-2.3989,3.3809,0;-3.262,1.8759,0;-1.5269,2.8808,0;-2.3901,1.3758,0;-3.262,2.8759,0;-4.9848,2.5687,0;-6.8748,7.6728,0;-5.198,5.6262,0;.8674,-.4976,0;.8674,1.5126,0;-1.5181,1.8757,0;3.2529,1.8757,0;-12.154,9.4772,0;-3.8669,4.518,0;-6.5291,6.7345,0;-11.8573,11.1837,0;-5.4922,3.9194,0;-4.9038,7.3331,0;-13.1392,9.6485,0;3.4745,-3.0024,0;1.7305,-2.0077,0;4.7679,-.2477,0;-6.6099,10.7154,0;3.4698,.5028,0;-8.0881,10.9669,0;-6.0889,9.304,0;4.7735,-1.7471,0;-8.531,8.4044,0;-.4327,-.2506,0;-9.6282,9.4097,0;-9.4569,10.3949,0;-10.6134,9.5809,0;-10.4422,10.5662,0;-2.7221,3.7624,0;-2.079,3.7652,0;-3.4321,1.4057,0;-3.7545,1.9622,0;-1.3582,3.3515,0;-1.0339,2.7974,0;-2.0691,.9924,0;-2.7111,.9924,0;-4.8971,2.0764,0;-5.0726,3.0609,0;-5.4771,2.4809,0;-6.4056,7.8456,0;-7.3439,7.5,0;-5.6672,5.4534,0;-4.7288,5.7991,0;3.2543,2.3757,0;3.6852,1.6245,0;-3.547,4.9023,0;-6.849,6.3502,0;

Duplicates CHEMBL5187828_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187828_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187828_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187828_t1.sdf

Formula	C₂₉H₃₁Cl₂N₇O₄
MW	612.51
InChIKey	ZCLKNBTUKIBUQS-OPGMIBJVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.65
logP	5.8678
PSA	159.74
MR	165.423
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.93503
PM7_Total_Energy_ev	-6997.00421
PM7_Electronic_Energy_ev	-74790.79591
PM7_Dipole_Debye	9.4558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.495
PM7_LUMO_Energy_ev	-1.887
PM7_COSMO_Area_square_ang	503.11
PM7_COSMO_Volue_cubic_ang	716.28
PM7_Electron_Affinity_ev	1.887
PM7_Ionization_Energy_ev	8.495
PM7_Energy_Gap_ev	6.608
PM7_Global_Hardness_ev	3.304
PM7_Global_Softness_ev	0.3026634382566586
PM7_Chemical_Potential_ev	-5.191
PM7_Electronigativity_ev	5.191
PM7_Back_Donation_Energy_ev	-0.826
PM7_Electrophilicity_ev	4.077857294188862
OPENEYE_Name	~{N}'-[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methyl-4-piperidyl]-~{N}-[[3-(3-nitroso-3-oxo-propyl)phenyl]methyl]propanediamide
SMILES	c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)(C)NC(=O)CC(=O)NCc4cccc(c4)CCC(=O)N=O)N
Canonical_SMILES	O=NC(=O)CCc1cccc(c1)CNC(=O)CC(=O)NC1(C)CCN(CC1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl
InChI	1/C29H31Cl2N7O4/c1-29(36-25(41)15-24(40)33-16-19-5-2-4-18(14-19)8-9-23(39)37-42)10-12-38(13-11-29)22-17-34-27(28(32)35-22)20-6-3-7-21(30)26(20)31/h2-7,14,17H,8-13,15-16H2,1H3,(H2,32,35)(H,33,40)(H,36,41)/f/h33,36H,32H2
InChI_3D	1S/C29H31Cl2N7O4/c1-29(36-25(41)15-24(40)33-16-19-5-2-4-18(14-19)8-9-23(39)37-42)10-12-38(13-11-29)22-17-34-27(28(32)35-22)20-6-3-7-21(30)26(20)31/h2-7,14,17H,8-13,15-16H2,1H3,(H2,32,35)(H,33,40)(H,36,41)
AuxInfo	1/1/N:27,2,1,4,5,3,6,17,18,22,23,24,25,7,29,28,8,10,11,9,12,15,19,21,20,13,14,16,26,41,42,33,36,30,31,35,34,32,37,39,38,40/E:(10,11)(12,13)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;s3;s4d7;d5s7;d6;d9s12;s9;d8;s14;s10;s17;s18;;;;;s22;s23;s22s23;s26;s11;s20s21;s8d14;s15d16;s15s24s25;s16;s19;s20s26;s21s28;d19;d20;d21;d34;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s29;s29;s33;s33;s35;s36;/rC:4.3353,-.4984,0;-6.9293,10.3307,0;3.4699,.0028,0;-7.9153,10.4977,0;-6.5819,9.3874,0;4.3397,-1.4984,0;-8.2099,8.7878,0;;2.6001,-.5012,0;-8.5574,9.731,0;-7.2204,8.6112,0;3.47,-2.0024,0;2.5958,-1.5063,0;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-9.5426,9.9023,0;-10.5278,10.0736,0;-11.513,10.2448,0;-4.8524,4.6879,0;-5.5436,6.5646,0;-2.3989,3.3809,0;-3.262,1.8759,0;-1.5269,2.8808,0;-2.3901,1.3758,0;-3.262,2.8759,0;-4.9848,2.5687,0;-6.8748,7.6728,0;-5.198,5.6262,0;.8674,-.4976,0;.8674,1.5126,0;-1.5181,1.8757,0;3.2529,1.8757,0;-12.154,9.4772,0;-3.8669,4.518,0;-6.5291,6.7345,0;-11.8573,11.1837,0;-5.4922,3.9194,0;-4.9038,7.3331,0;-13.1392,9.6485,0;3.4745,-3.0024,0;1.7305,-2.0077,0;4.7679,-.2477,0;-6.6099,10.7154,0;3.4698,.5028,0;-8.0881,10.9669,0;-6.0889,9.304,0;4.7735,-1.7471,0;-8.531,8.4044,0;-.4327,-.2506,0;-9.6282,9.4097,0;-9.4569,10.3949,0;-10.6134,9.5809,0;-10.4422,10.5662,0;-2.7221,3.7624,0;-2.079,3.7652,0;-3.4321,1.4057,0;-3.7545,1.9622,0;-1.3582,3.3515,0;-1.0339,2.7974,0;-2.0691,.9924,0;-2.7111,.9924,0;-4.8971,2.0764,0;-5.0726,3.0609,0;-5.4771,2.4809,0;-6.4056,7.8456,0;-7.3439,7.5,0;-5.6672,5.4534,0;-4.7288,5.7991,0;3.2543,2.3757,0;3.6852,1.6245,0;-3.547,4.9023,0;-6.849,6.3502,0;
Duplicates	CHEMBL5187828_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187828_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187828_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187828_t1.sdf