CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197618 (2540496)

Formula C₃₈H₅₃N₇O₆

MW 703.88

InChIKey RXTCHKIXFNWLQJ-MIGJMIKJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 51

Number_Rings 4

Number_Bonds 107

Rotat_Bonds 20

Unbranched_Chain 8

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 3

XLogP3 0

XLogP 5.02

logP 6.4648

PSA 168.99

MR 206.561

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.13227

PM7_Total_Energy_ev -8459.28444

PM7_Electronic_Energy_ev -88458.04821

PM7_Dipole_Debye 3.85532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.029

PM7_LUMO_Energy_ev -0.244

PM7_COSMO_Area_square_ang 760.52

PM7_COSMO_Volue_cubic_ang 877.05

PM7_Electron_Affinity_ev 0.244

PM7_Ionization_Energy_ev 8.029

PM7_Energy_Gap_ev 7.785

PM7_Global_Hardness_ev 3.8925

PM7_Global_Softness_ev 0.25690430314707774

PM7_Chemical_Potential_ev -4.1365

PM7_Electronigativity_ev 4.1365

PM7_Back_Donation_Energy_ev -0.973125

PM7_Electrophilicity_ev 2.197897527296082

OPENEYE_Name ~{tert}-butyl 4-[5-[3-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methylcarbamoyl]-5-[[8-(hydroxyamino)-8-oxo-octyl]amino]-4-methyl-phenyl]-2-pyridyl]piperazine-1-carboxylate

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

Canonical_SMILES ONC(=O)CCCCCCCNc1cc(cc(c1C)C(=O)NCc1c(C)cc([nH]c1=O)C)c1ccc(nc1)N1CCN(CC1)C(=O)OC(C)(C)C

InChI 1/C38H53N7O6/c1-25-20-26(2)42-36(48)31(25)24-41-35(47)30-21-29(22-32(27(30)3)39-15-11-9-7-8-10-12-34(46)43-50)28-13-14-33(40-23-28)44-16-18-45(19-17-44)37(49)51-38(4,5)6/h13-14,20-23,39,50H,7-12,15-19,24H2,1-6H3,(H,41,47)(H,42,48)(H,43,46)/f/h41-43H

InChI_3D 1S/C38H53N7O6/c1-25-20-26(2)42-36(48)31(25)24-41-35(47)30-21-29(22-32(27(30)3)39-15-11-9-7-8-10-12-34(46)43-50)28-13-14-33(40-23-28)44-16-18-45(19-17-44)37(49)51-38(4,5)6/h13-14,20-23,39,50H,7-12,15-19,24H2,1-6H3,(H,41,47)(H,42,48)(H,43,46)

AuxInfo 1/1/N:25,26,24,27,28,29,34,33,35,32,36,31,1,2,37,20,21,22,23,12,3,4,5,30,13,15,9,6,7,8,14,10,11,18,17,16,19,38,43,39,44,40,45,41,42,48,47,46,49,50,51/E:(4,5,6)(16,17)(18,19)/F:m/E:m/rA:104nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d5;d3s4s6;s3;d8;d4s9;s2;;s12;d13;d12;s14;s8;;;;;s20;s21;s9;s13;s15;;;;s14;s18;s31;s32;s33;s34;s35;s36;s27s28s29;s5d11;s15s16;s11s20s21;s19s22s23;s10s37;s17s30;s18;d16;d17;d18;d19;s45;s19s38;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;s35;s35;s36;s36;s37;s37;s40;s43;s44;s45;s50;/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;4.3675,8.4938,0;-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;4.3646,7.4938,0;4.3617,6.4938,0;4.3587,5.4938,0;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;3.5029,8.9963,0;1.7084,-5.7576,0;1.7201,-3.755,0;5.2349,8.9913,0;-5.8615,3.3681,0;3.5058,9.9963,0;-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;4.8646,7.4924,0;3.8646,7.4953,0;4.8616,6.4924,0;3.8617,6.4953,0;4.8587,5.4924,0;3.8588,5.4953,0;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;3.0691,8.7476,0;3.0735,10.2476,0;

Duplicates CHEMBL5197618

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197618.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197618.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197618.sdf

Formula	C₃₈H₅₃N₇O₆
MW	703.88
InChIKey	RXTCHKIXFNWLQJ-MIGJMIKJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	51
Number_Rings	4
Number_Bonds	107
Rotat_Bonds	20
Unbranched_Chain	8
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	3
XLogP3	0
XLogP	5.02
logP	6.4648
PSA	168.99
MR	206.561
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.13227
PM7_Total_Energy_ev	-8459.28444
PM7_Electronic_Energy_ev	-88458.04821
PM7_Dipole_Debye	3.85532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.029
PM7_LUMO_Energy_ev	-0.244
PM7_COSMO_Area_square_ang	760.52
PM7_COSMO_Volue_cubic_ang	877.05
PM7_Electron_Affinity_ev	0.244
PM7_Ionization_Energy_ev	8.029
PM7_Energy_Gap_ev	7.785
PM7_Global_Hardness_ev	3.8925
PM7_Global_Softness_ev	0.25690430314707774
PM7_Chemical_Potential_ev	-4.1365
PM7_Electronigativity_ev	4.1365
PM7_Back_Donation_Energy_ev	-0.973125
PM7_Electrophilicity_ev	2.197897527296082
OPENEYE_Name	~{tert}-butyl 4-[5-[3-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methylcarbamoyl]-5-[[8-(hydroxyamino)-8-oxo-octyl]amino]-4-methyl-phenyl]-2-pyridyl]piperazine-1-carboxylate
SMILES	c1cc(ncc1c2cc(c(c(c2)NCCCCCCCC(=O)NO)C)C(=O)NCc3c(cc([nH]c3=O)C)C)N4CCN(CC4)C(=O)OC(C)(C)C
Canonical_SMILES	ONC(=O)CCCCCCCNc1cc(cc(c1C)C(=O)NCc1c(C)cc([nH]c1=O)C)c1ccc(nc1)N1CCN(CC1)C(=O)OC(C)(C)C
InChI	1/C38H53N7O6/c1-25-20-26(2)42-36(48)31(25)24-41-35(47)30-21-29(22-32(27(30)3)39-15-11-9-7-8-10-12-34(46)43-50)28-13-14-33(40-23-28)44-16-18-45(19-17-44)37(49)51-38(4,5)6/h13-14,20-23,39,50H,7-12,15-19,24H2,1-6H3,(H,41,47)(H,42,48)(H,43,46)/f/h41-43H
InChI_3D	1S/C38H53N7O6/c1-25-20-26(2)42-36(48)31(25)24-41-35(47)30-21-29(22-32(27(30)3)39-15-11-9-7-8-10-12-34(46)43-50)28-13-14-33(40-23-28)44-16-18-45(19-17-44)37(49)51-38(4,5)6/h13-14,20-23,39,50H,7-12,15-19,24H2,1-6H3,(H,41,47)(H,42,48)(H,43,46)
AuxInfo	1/1/N:25,26,24,27,28,29,34,33,35,32,36,31,1,2,37,20,21,22,23,12,3,4,5,30,13,15,9,6,7,8,14,10,11,18,17,16,19,38,43,39,44,40,45,41,42,48,47,46,49,50,51/E:(4,5,6)(16,17)(18,19)/F:m/E:m/rA:104nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d5;d3s4s6;s3;d8;d4s9;s2;;s12;d13;d12;s14;s8;;;;;s20;s21;s9;s13;s15;;;;s14;s18;s31;s32;s33;s34;s35;s36;s27s28s29;s5d11;s15s16;s11s20s21;s19s22s23;s10s37;s17s30;s18;d16;d17;d18;d19;s45;s19s38;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;s35;s35;s36;s36;s37;s37;s40;s43;s44;s45;s50;/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;4.3675,8.4938,0;-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;4.3646,7.4938,0;4.3617,6.4938,0;4.3587,5.4938,0;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;3.5029,8.9963,0;1.7084,-5.7576,0;1.7201,-3.755,0;5.2349,8.9913,0;-5.8615,3.3681,0;3.5058,9.9963,0;-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;4.8646,7.4924,0;3.8646,7.4953,0;4.8616,6.4924,0;3.8617,6.4953,0;4.8587,5.4924,0;3.8588,5.4953,0;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;3.0691,8.7476,0;3.0735,10.2476,0;
Duplicates	CHEMBL5197618
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197618.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197618.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197618.sdf