CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187828_t0 (2529762)

Formula C₂₉H₃₁Cl₂N₇O₄

MW 612.51

InChIKey VUSCFZBCVZLUTI-BCXSUDKUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.43

logP 5.5517

PSA 162.57

MR 164.534

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.23226

PM7_Total_Energy_ev -6997.71212

PM7_Electronic_Energy_ev -74752.28452

PM7_Dipole_Debye 10.43091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.547

PM7_LUMO_Energy_ev -0.804

PM7_COSMO_Area_square_ang 506.97

PM7_COSMO_Volue_cubic_ang 719.92

PM7_Electron_Affinity_ev 0.804

PM7_Ionization_Energy_ev 8.547

PM7_Energy_Gap_ev 7.743

PM7_Global_Hardness_ev 3.8715

PM7_Global_Softness_ev 0.2582978173834431

PM7_Chemical_Potential_ev -4.6755

PM7_Electronigativity_ev 4.6755

PM7_Back_Donation_Energy_ev -0.967875

PM7_Electrophilicity_ev 2.8232339209608677

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

SMILES c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)(C)NC(=O)CC(=O)NCc4cccc(c4)C=CC(=O)NO)N

Canonical_SMILES ONC(=O)/C=C/c1cccc(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/h2-9,14,17,42H,10-13,15-16H2,1H3,(H2,32,35)(H,33,40)(H,36,41)(H,37,39)/f/h33,36-37H,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/h2-9,14,17,42H,10-13,15-16H2,1H3,(H2,32,35)(H,33,40)(H,36,41)(H,37,39)/b9-8+

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;w17;s18;;;;;s22;s23;s22s23;s26;s11;s20s21;s8d14;s15d16;s15s24s25;s16;s19;s20s26;s21s28;d19;d20;d21;s34;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s29;s29;s33;s33;s34;s35;s36;s40;/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;-10.1835,9.1347,0;-11.1687,9.306,0;-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;-11.8097,8.5384,0;-3.8669,4.518,0;-6.5291,6.7345,0;-11.513,10.2448,0;-5.4922,3.9194,0;-4.9038,7.3331,0;-12.7949,8.7097,0;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;-9.7147,10.3717,0;-10.0114,8.6653,0;-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;-11.6375,8.0689,0;-3.547,4.9023,0;-6.849,6.3502,0;-13.1154,8.3259,0;

Duplicates CHEMBL5187828_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187828_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187828_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187828_t0.sdf

Formula	C₂₉H₃₁Cl₂N₇O₄
MW	612.51
InChIKey	VUSCFZBCVZLUTI-BCXSUDKUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.43
logP	5.5517
PSA	162.57
MR	164.534
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.23226
PM7_Total_Energy_ev	-6997.71212
PM7_Electronic_Energy_ev	-74752.28452
PM7_Dipole_Debye	10.43091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.547
PM7_LUMO_Energy_ev	-0.804
PM7_COSMO_Area_square_ang	506.97
PM7_COSMO_Volue_cubic_ang	719.92
PM7_Electron_Affinity_ev	0.804
PM7_Ionization_Energy_ev	8.547
PM7_Energy_Gap_ev	7.743
PM7_Global_Hardness_ev	3.8715
PM7_Global_Softness_ev	0.2582978173834431
PM7_Chemical_Potential_ev	-4.6755
PM7_Electronigativity_ev	4.6755
PM7_Back_Donation_Energy_ev	-0.967875
PM7_Electrophilicity_ev	2.8232339209608677
OPENEYE_Name	~{N}'-[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methyl-4-piperidyl]-~{N}-[[3-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]phenyl]methyl]propanediamide
SMILES	c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)(C)NC(=O)CC(=O)NCc4cccc(c4)C=CC(=O)NO)N
Canonical_SMILES	ONC(=O)/C=C/c1cccc(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/h2-9,14,17,42H,10-13,15-16H2,1H3,(H2,32,35)(H,33,40)(H,36,41)(H,37,39)/f/h33,36-37H,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/h2-9,14,17,42H,10-13,15-16H2,1H3,(H2,32,35)(H,33,40)(H,36,41)(H,37,39)/b9-8+
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;w17;s18;;;;;s22;s23;s22s23;s26;s11;s20s21;s8d14;s15d16;s15s24s25;s16;s19;s20s26;s21s28;d19;d20;d21;s34;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s29;s29;s33;s33;s34;s35;s36;s40;/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;-10.1835,9.1347,0;-11.1687,9.306,0;-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;-11.8097,8.5384,0;-3.8669,4.518,0;-6.5291,6.7345,0;-11.513,10.2448,0;-5.4922,3.9194,0;-4.9038,7.3331,0;-12.7949,8.7097,0;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;-9.7147,10.3717,0;-10.0114,8.6653,0;-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;-11.6375,8.0689,0;-3.547,4.9023,0;-6.849,6.3502,0;-13.1154,8.3259,0;
Duplicates	CHEMBL5187828_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187828_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187828_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187828_t0.sdf