CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186225 (2528060)

Formula C₃₅H₄₇N₇O₆

MW 661.8

InChIKey NCSFGDQXMIGORY-PHPSLVJNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 48

Number_Rings 4

Number_Bonds 98

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 13

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.54

logP 5.2945

PSA 168.99

MR 192.14

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.11128

PM7_Total_Energy_ev -8009.37516

PM7_Electronic_Energy_ev -83258.73967

PM7_Dipole_Debye 10.95102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.081

PM7_LUMO_Energy_ev -0.27

PM7_COSMO_Area_square_ang 691.75

PM7_COSMO_Volue_cubic_ang 808.87

PM7_Electron_Affinity_ev 0.27

PM7_Ionization_Energy_ev 8.081

PM7_Energy_Gap_ev 7.811

PM7_Global_Hardness_ev 3.9055

PM7_Global_Softness_ev 0.2560491614389963

PM7_Chemical_Potential_ev -4.1755

PM7_Electronigativity_ev 4.1755

PM7_Back_Donation_Energy_ev -0.976375

PM7_Electrophilicity_ev 2.2320829919344516

OPENEYE_Name ~{tert}-butyl 4-[5-[3-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methylcarbamoyl]-5-[[5-(hydroxyamino)-5-oxo-pentyl]amino]-4-methyl-phenyl]-2-pyridyl]piperazine-1-carboxylate

SMILES c1cc(ncc1c2cc(c(c(c2)NCCCCC(=O)NO)C)C(=O)NCc3c(cc([nH]c3=O)C)C)N4CCN(CC4)C(=O)OC(C)(C)C

Canonical_SMILES ONC(=O)CCCCNc1cc(cc(c1C)C(=O)NCc1c(C)cc([nH]c1=O)C)c1ccc(nc1)N1CCN(CC1)C(=O)OC(C)(C)C

InChI 1/C35H47N7O6/c1-22-17-23(2)39-33(45)28(22)21-38-32(44)27-18-26(19-29(24(27)3)36-12-8-7-9-31(43)40-47)25-10-11-30(37-20-25)41-13-15-42(16-14-41)34(46)48-35(4,5)6/h10-11,17-20,36,47H,7-9,12-16,21H2,1-6H3,(H,38,44)(H,39,45)(H,40,43)/f/h38-40H

InChI_3D 1S/C35H47N7O6/c1-22-17-23(2)39-33(45)28(22)21-38-32(44)27-18-26(19-29(24(27)3)36-12-8-7-9-31(43)40-47)25-10-11-30(37-20-25)41-13-15-42(16-14-41)34(46)48-35(4,5)6/h10-11,17-20,36,47H,7-9,12-16,21H2,1-6H3,(H,38,44)(H,39,45)(H,40,43)

AuxInfo 1/1/N:25,26,24,27,28,29,32,33,31,1,2,34,20,21,22,23,12,3,4,5,30,13,15,9,6,7,8,14,10,11,18,17,16,19,35,40,36,41,37,42,38,39,45,44,43,46,47,48/E:(4,5,6)(13,14)(15,16)/F:m/E:m/rA:95nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d5;d3s4s6;s3;d8;d4s9;s2;;s12;d13;d12;s14;s8;;;;;s20;s21;s9;s13;s15;;;;s14;s18;s31;s32;s33;s27s28s29;s5d11;s15s16;s11s20s21;s19s22s23;s10s34;s17s30;s18;d16;d17;d18;d19;s42;s19s35;s1;s2;s3;s4;s5;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s37;s40;s41;s42;s47;/rC:;-.8675,.4975,0;1.7328,-1.0038,0;2.6048,.4963,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;2.5959,-1.5088,0;3.4679,-1.0087,0;3.4768,-.0036,0;-.8675,1.5027,0;4.3066,-7.2676,0;4.3066,-6.2676,0;3.4435,-5.7625,0;3.4346,-7.7677,0;2.5715,-6.2626,0;2.5883,-3.2588,0;4.3587,5.4938,0;-4.997,3.8706,0;-2.3858,3.3732,0;-3.2488,1.8683,0;-3.2577,3.8732,0;-4.1207,2.3683,0;4.331,-1.5138,0;5.1741,-5.7701,0;3.4347,-8.7677,0;-6.7349,5.8655,0;-6.3648,4.5006,0;-5.37,6.2356,0;3.4478,-4.7626,0;4.3558,4.4938,0;4.3529,3.4938,0;4.35,2.4938,0;4.3471,1.4938,0;-5.8674,5.3681,0;0,2.0104,0;2.5626,-7.2677,0;-2.3856,2.3732,0;-4.1295,3.3732,0;4.3442,.4938,0;3.4522,-3.7626,0;3.4942,5.9963,0;1.7084,-5.7576,0;1.7201,-3.755,0;5.2262,5.9913,0;-5.8615,3.3681,0;3.4971,6.9963,0;-4.9999,4.8706,0;0,-.5,0;-1.3001,.2469,0;1.2991,-1.2525,0;2.6048,.9963,0;1.3012,1.7514,0;4.7392,-7.5182,0;-1.8933,3.2869,0;-2.2157,3.8434,0;-3.5687,1.484,0;-2.9255,1.4868,0;-2.9367,4.2565,0;-3.5788,4.2565,0;-4.6137,2.4517,0;-4.2894,1.8976,0;4.5835,-1.0823,0;4.0785,-1.9454,0;4.7625,-1.7663,0;4.9253,-5.3364,0;5.4228,-6.2038,0;5.6078,-5.5214,0;3.9347,-8.7677,0;3.4347,-9.2677,0;2.9347,-8.7677,0;-6.4862,6.2993,0;-6.9836,5.4318,0;-7.1687,6.1142,0;-6.7986,4.7493,0;-5.9311,4.2518,0;-6.6136,4.0668,0;-4.9362,5.9868,0;-5.8037,6.4843,0;-5.1212,6.6693,0;2.9478,-4.7604,0;3.9478,-4.7647,0;4.8558,4.4924,0;3.8559,4.4953,0;4.8529,3.4924,0;3.8529,3.4953,0;4.85,2.4924,0;3.85,2.4953,0;4.8471,1.4924,0;3.8471,1.4953,0;2.1289,-7.5165,0;4.7765,.2426,0;3.8863,-3.5145,0;3.0604,5.7476,0;3.0648,7.2476,0;

Duplicates CHEMBL5186225

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186225.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186225.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186225.sdf

Formula	C₃₅H₄₇N₇O₆
MW	661.8
InChIKey	NCSFGDQXMIGORY-PHPSLVJNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	48
Number_Rings	4
Number_Bonds	98
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	13
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.54
logP	5.2945
PSA	168.99
MR	192.14
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.11128
PM7_Total_Energy_ev	-8009.37516
PM7_Electronic_Energy_ev	-83258.73967
PM7_Dipole_Debye	10.95102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.081
PM7_LUMO_Energy_ev	-0.27
PM7_COSMO_Area_square_ang	691.75
PM7_COSMO_Volue_cubic_ang	808.87
PM7_Electron_Affinity_ev	0.27
PM7_Ionization_Energy_ev	8.081
PM7_Energy_Gap_ev	7.811
PM7_Global_Hardness_ev	3.9055
PM7_Global_Softness_ev	0.2560491614389963
PM7_Chemical_Potential_ev	-4.1755
PM7_Electronigativity_ev	4.1755
PM7_Back_Donation_Energy_ev	-0.976375
PM7_Electrophilicity_ev	2.2320829919344516
OPENEYE_Name	~{tert}-butyl 4-[5-[3-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methylcarbamoyl]-5-[[5-(hydroxyamino)-5-oxo-pentyl]amino]-4-methyl-phenyl]-2-pyridyl]piperazine-1-carboxylate
SMILES	c1cc(ncc1c2cc(c(c(c2)NCCCCC(=O)NO)C)C(=O)NCc3c(cc([nH]c3=O)C)C)N4CCN(CC4)C(=O)OC(C)(C)C
Canonical_SMILES	ONC(=O)CCCCNc1cc(cc(c1C)C(=O)NCc1c(C)cc([nH]c1=O)C)c1ccc(nc1)N1CCN(CC1)C(=O)OC(C)(C)C
InChI	1/C35H47N7O6/c1-22-17-23(2)39-33(45)28(22)21-38-32(44)27-18-26(19-29(24(27)3)36-12-8-7-9-31(43)40-47)25-10-11-30(37-20-25)41-13-15-42(16-14-41)34(46)48-35(4,5)6/h10-11,17-20,36,47H,7-9,12-16,21H2,1-6H3,(H,38,44)(H,39,45)(H,40,43)/f/h38-40H
InChI_3D	1S/C35H47N7O6/c1-22-17-23(2)39-33(45)28(22)21-38-32(44)27-18-26(19-29(24(27)3)36-12-8-7-9-31(43)40-47)25-10-11-30(37-20-25)41-13-15-42(16-14-41)34(46)48-35(4,5)6/h10-11,17-20,36,47H,7-9,12-16,21H2,1-6H3,(H,38,44)(H,39,45)(H,40,43)
AuxInfo	1/1/N:25,26,24,27,28,29,32,33,31,1,2,34,20,21,22,23,12,3,4,5,30,13,15,9,6,7,8,14,10,11,18,17,16,19,35,40,36,41,37,42,38,39,45,44,43,46,47,48/E:(4,5,6)(13,14)(15,16)/F:m/E:m/rA:95nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d5;d3s4s6;s3;d8;d4s9;s2;;s12;d13;d12;s14;s8;;;;;s20;s21;s9;s13;s15;;;;s14;s18;s31;s32;s33;s27s28s29;s5d11;s15s16;s11s20s21;s19s22s23;s10s34;s17s30;s18;d16;d17;d18;d19;s42;s19s35;s1;s2;s3;s4;s5;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s37;s40;s41;s42;s47;/rC:;-.8675,.4975,0;1.7328,-1.0038,0;2.6048,.4963,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;2.5959,-1.5088,0;3.4679,-1.0087,0;3.4768,-.0036,0;-.8675,1.5027,0;4.3066,-7.2676,0;4.3066,-6.2676,0;3.4435,-5.7625,0;3.4346,-7.7677,0;2.5715,-6.2626,0;2.5883,-3.2588,0;4.3587,5.4938,0;-4.997,3.8706,0;-2.3858,3.3732,0;-3.2488,1.8683,0;-3.2577,3.8732,0;-4.1207,2.3683,0;4.331,-1.5138,0;5.1741,-5.7701,0;3.4347,-8.7677,0;-6.7349,5.8655,0;-6.3648,4.5006,0;-5.37,6.2356,0;3.4478,-4.7626,0;4.3558,4.4938,0;4.3529,3.4938,0;4.35,2.4938,0;4.3471,1.4938,0;-5.8674,5.3681,0;0,2.0104,0;2.5626,-7.2677,0;-2.3856,2.3732,0;-4.1295,3.3732,0;4.3442,.4938,0;3.4522,-3.7626,0;3.4942,5.9963,0;1.7084,-5.7576,0;1.7201,-3.755,0;5.2262,5.9913,0;-5.8615,3.3681,0;3.4971,6.9963,0;-4.9999,4.8706,0;0,-.5,0;-1.3001,.2469,0;1.2991,-1.2525,0;2.6048,.9963,0;1.3012,1.7514,0;4.7392,-7.5182,0;-1.8933,3.2869,0;-2.2157,3.8434,0;-3.5687,1.484,0;-2.9255,1.4868,0;-2.9367,4.2565,0;-3.5788,4.2565,0;-4.6137,2.4517,0;-4.2894,1.8976,0;4.5835,-1.0823,0;4.0785,-1.9454,0;4.7625,-1.7663,0;4.9253,-5.3364,0;5.4228,-6.2038,0;5.6078,-5.5214,0;3.9347,-8.7677,0;3.4347,-9.2677,0;2.9347,-8.7677,0;-6.4862,6.2993,0;-6.9836,5.4318,0;-7.1687,6.1142,0;-6.7986,4.7493,0;-5.9311,4.2518,0;-6.6136,4.0668,0;-4.9362,5.9868,0;-5.8037,6.4843,0;-5.1212,6.6693,0;2.9478,-4.7604,0;3.9478,-4.7647,0;4.8558,4.4924,0;3.8559,4.4953,0;4.8529,3.4924,0;3.8529,3.4953,0;4.85,2.4924,0;3.85,2.4953,0;4.8471,1.4924,0;3.8471,1.4953,0;2.1289,-7.5165,0;4.7765,.2426,0;3.8863,-3.5145,0;3.0604,5.7476,0;3.0648,7.2476,0;
Duplicates	CHEMBL5186225
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186225.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186225.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186225.sdf