CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193844 (2536398)

Formula C₂₈H₄₀N₂O₇

MW 516.63

InChIKey QGAHUKBERHKJQC-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 78

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.48

logP 5.1272

PSA 138.87

MR 142.26

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -324.85898

PM7_Total_Energy_ev -6420.85084

PM7_Electronic_Energy_ev -63343.07227

PM7_Dipole_Debye 2.89605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 523.22

PM7_COSMO_Volue_cubic_ang 648.24

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -4.8665

PM7_Electronigativity_ev 4.8665

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 2.9019510170322262

OPENEYE_Name [(1~{S},2~{R},5~{S},6~{S},9~{R})-2-butyl-6-[(3-formamido-2-hydroxy-benzoyl)amino]-5,9-dimethyl-3,7-dioxo-cyclononyl] 3-methylbutanoate

SMILES c1cc(c(c(c1)NC=O)O)C(=O)NC2C(=O)CC(C(C(C(=O)CC2C)CCCC)OC(=O)CC(C)C)C

Canonical_SMILES CCCC[C@H]1C(=O)C[C@H](C)[C@@H](C(=O)C[C@H]([C@@H]1OC(=O)CC(C)C)C)NC(=O)c1cccc(c1O)NC=O

InChI 1/C28H40N2O7/c1-6-7-9-19-22(32)13-17(4)25(23(33)14-18(5)27(19)37-24(34)12-16(2)3)30-28(36)20-10-8-11-21(26(20)35)29-15-31/h8,10-11,15-19,25,27,35H,6-7,9,12-14H2,1-5H3,(H,29,31)(H,30,36)/f/h29-30H

InChI_3D 1S/C28H40N2O7/c1-6-7-9-19-22(32)13-17(4)25(23(33)14-18(5)27(19)37-24(34)12-16(2)3)30-28(36)20-10-8-11-21(26(20)35)29-15-31/h8,10-11,15-19,25,27,35H,6-7,9,12-14H2,1-5H3,(H,29,31)(H,30,36)/t17-,18+,19-,25-,27-/m0/s1

AuxInfo 1/1/N:21,22,23,19,20,26,27,1,25,2,3,24,12,13,9,28,16,17,14,4,5,7,8,11,15,6,18,10,29,30,33,31,32,35,36,34,37/E:(2,3)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s4;;s7;s8;s7;s8;s12s15;s13;s14s17;s16;s17;;;;s11;s14;s21;s25s26;s22s23s24;s5s9;s10s15;d7;d8;d9;d10;d11;s6;s11s18;s1;s2;s3;s9;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s36;/rC:4.1167,-2.3698,0;3.2506,-1.8699,0;4.1225,-3.3699,0;2.3815,-2.375,0;3.2535,-3.875,0;2.3786,-3.3802,0;-.9516,1.31,0;-.9518,.3093,0;4.1283,-5.3699,0;1.5155,-1.875,0;-5.0535,1.7676,0;0,1.6191,0;-1.819,-.1925,0;-1.819,1.8175,0;;.5882,.8096,0;-2.6864,.305,0;-2.6864,1.31,0;1.8887,1.9806,0;-3.2818,-1.3406,0;-4.8792,5.4503,0;-6.8469,.432,0;-8.0069,1.241,0;-6.038,1.5921,0;-2.9465,3.1559,0;-4.235,4.6855,0;-3.5907,3.9207,0;-7.0224,1.4165,0;3.2594,-4.875,0;1.5155,-.875,0;-.8442,2.3042,0;-.8468,-.6852,0;4.9914,-4.8648,0;.6495,-2.375,0;-4.7133,2.708,0;1.514,-3.8827,0;-4.4092,1.0028,0;4.5489,-2.1186,0;3.2499,-1.3699,0;4.5566,-3.618,0;4.1313,-5.8699,0;-.2033,2.0759,0;.433,1.8691,0;-1.497,-.575,0;-2.1395,-.5762,0;-1.4969,2.1999,0;-.2034,-.4568,0;.9598,.475,0;-3.1789,.3914,0;-2.8592,1.7792,0;1.5541,2.3522,0;2.2232,1.6091,0;2.2602,2.3152,0;-2.8116,-1.5107,0;-3.752,-1.1705,0;-3.4519,-1.8108,0;-5.2616,5.1282,0;-4.4968,5.7725,0;-5.2014,5.8327,0;-6.3546,.5198,0;-7.3391,.3443,0;-6.7591,-.0602,0;-7.9191,.7487,0;-8.0947,1.7332,0;-8.4991,1.1532,0;-5.9502,1.0998,0;-6.1257,2.0843,0;-3.3289,2.8338,0;-2.5641,3.478,0;-3.8526,5.0077,0;-4.6174,4.3634,0;-3.9731,3.5986,0;-3.2083,4.2428,0;-7.1102,1.9087,0;2.8278,-5.1275,0;1.9486,-.625,0;1.0803,-3.634,0;

Duplicates CHEMBL5193844

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193844.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193844.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193844.sdf

Formula	C₂₈H₄₀N₂O₇
MW	516.63
InChIKey	QGAHUKBERHKJQC-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	78
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.48
logP	5.1272
PSA	138.87
MR	142.26
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-324.85898
PM7_Total_Energy_ev	-6420.85084
PM7_Electronic_Energy_ev	-63343.07227
PM7_Dipole_Debye	2.89605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	523.22
PM7_COSMO_Volue_cubic_ang	648.24
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-4.8665
PM7_Electronigativity_ev	4.8665
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	2.9019510170322262
OPENEYE_Name	[(1~{S},2~{R},5~{S},6~{S},9~{R})-2-butyl-6-[(3-formamido-2-hydroxy-benzoyl)amino]-5,9-dimethyl-3,7-dioxo-cyclononyl] 3-methylbutanoate
SMILES	c1cc(c(c(c1)NC=O)O)C(=O)NC2C(=O)CC(C(C(C(=O)CC2C)CCCC)OC(=O)CC(C)C)C
Canonical_SMILES	CCCC[C@H]1C(=O)C[C@H](C)[C@@H](C(=O)C[C@H]([C@@H]1OC(=O)CC(C)C)C)NC(=O)c1cccc(c1O)NC=O
InChI	1/C28H40N2O7/c1-6-7-9-19-22(32)13-17(4)25(23(33)14-18(5)27(19)37-24(34)12-16(2)3)30-28(36)20-10-8-11-21(26(20)35)29-15-31/h8,10-11,15-19,25,27,35H,6-7,9,12-14H2,1-5H3,(H,29,31)(H,30,36)/f/h29-30H
InChI_3D	1S/C28H40N2O7/c1-6-7-9-19-22(32)13-17(4)25(23(33)14-18(5)27(19)37-24(34)12-16(2)3)30-28(36)20-10-8-11-21(26(20)35)29-15-31/h8,10-11,15-19,25,27,35H,6-7,9,12-14H2,1-5H3,(H,29,31)(H,30,36)/t17-,18+,19-,25-,27-/m0/s1
AuxInfo	1/1/N:21,22,23,19,20,26,27,1,25,2,3,24,12,13,9,28,16,17,14,4,5,7,8,11,15,6,18,10,29,30,33,31,32,35,36,34,37/E:(2,3)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s4;;s7;s8;s7;s8;s12s15;s13;s14s17;s16;s17;;;;s11;s14;s21;s25s26;s22s23s24;s5s9;s10s15;d7;d8;d9;d10;d11;s6;s11s18;s1;s2;s3;s9;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s36;/rC:4.1167,-2.3698,0;3.2506,-1.8699,0;4.1225,-3.3699,0;2.3815,-2.375,0;3.2535,-3.875,0;2.3786,-3.3802,0;-.9516,1.31,0;-.9518,.3093,0;4.1283,-5.3699,0;1.5155,-1.875,0;-5.0535,1.7676,0;0,1.6191,0;-1.819,-.1925,0;-1.819,1.8175,0;;.5882,.8096,0;-2.6864,.305,0;-2.6864,1.31,0;1.8887,1.9806,0;-3.2818,-1.3406,0;-4.8792,5.4503,0;-6.8469,.432,0;-8.0069,1.241,0;-6.038,1.5921,0;-2.9465,3.1559,0;-4.235,4.6855,0;-3.5907,3.9207,0;-7.0224,1.4165,0;3.2594,-4.875,0;1.5155,-.875,0;-.8442,2.3042,0;-.8468,-.6852,0;4.9914,-4.8648,0;.6495,-2.375,0;-4.7133,2.708,0;1.514,-3.8827,0;-4.4092,1.0028,0;4.5489,-2.1186,0;3.2499,-1.3699,0;4.5566,-3.618,0;4.1313,-5.8699,0;-.2033,2.0759,0;.433,1.8691,0;-1.497,-.575,0;-2.1395,-.5762,0;-1.4969,2.1999,0;-.2034,-.4568,0;.9598,.475,0;-3.1789,.3914,0;-2.8592,1.7792,0;1.5541,2.3522,0;2.2232,1.6091,0;2.2602,2.3152,0;-2.8116,-1.5107,0;-3.752,-1.1705,0;-3.4519,-1.8108,0;-5.2616,5.1282,0;-4.4968,5.7725,0;-5.2014,5.8327,0;-6.3546,.5198,0;-7.3391,.3443,0;-6.7591,-.0602,0;-7.9191,.7487,0;-8.0947,1.7332,0;-8.4991,1.1532,0;-5.9502,1.0998,0;-6.1257,2.0843,0;-3.3289,2.8338,0;-2.5641,3.478,0;-3.8526,5.0077,0;-4.6174,4.3634,0;-3.9731,3.5986,0;-3.2083,4.2428,0;-7.1102,1.9087,0;2.8278,-5.1275,0;1.9486,-.625,0;1.0803,-3.634,0;
Duplicates	CHEMBL5193844
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193844.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193844.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193844.sdf