CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100900_s0_t0 (947)

Formula C₃₂H₄₀N₂O₇

MW 564.68

InChIKey JBCCPQMPBLKIHB-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 83

Rotat_Bonds 17

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.89

logP 4.8758

PSA 145.33

MR 156.538

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.06026

PM7_Total_Energy_ev -6907.4438

PM7_Electronic_Energy_ev -67725.88855

PM7_Dipole_Debye 3.18511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.579

PM7_LUMO_Energy_ev -1.07

PM7_COSMO_Area_square_ang 598.27

PM7_COSMO_Volue_cubic_ang 729.4

PM7_Electron_Affinity_ev 1.07

PM7_Ionization_Energy_ev 8.579

PM7_Energy_Gap_ev 7.509

PM7_Global_Hardness_ev 3.7545

PM7_Global_Softness_ev 0.26634705020641897

PM7_Chemical_Potential_ev -4.8245

PM7_Electronigativity_ev 4.8245

PM7_Back_Donation_Energy_ev -0.938625

PM7_Electrophilicity_ev 3.0997203688906647

OPENEYE_Name (3~{E},5~{E},7~{R})-~{N}-[(1~{S},5~{R},6~{R})-5-hydroxy-5-[(1~{E},3~{E},5~{E})-7-[(2-hydroxy-5-oxo-cyclopenten-1-yl)amino]-7-oxo-hepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3,5,7-trimethyl-undeca-3,5-dienamide

SMILES C1=C(C(=O)C2C(C1(C=CC=CC=CC(=O)NC3=C(CCC3=O)O)O)O2)NC(=O)CC(=CC(=CC(C)CCCC)C)C

Canonical_SMILES CCCC[C@H](/C=C(/C=C(/CC(=O)NC1=C[C@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H]2[C@@H](C1=O)O2)C)C)C

InChI 1/C32H40N2O7/c1-5-6-11-20(2)16-21(3)17-22(4)18-27(38)33-23-19-32(40,31-30(41-31)29(23)39)15-10-8-7-9-12-26(37)34-28-24(35)13-14-25(28)36/h7-10,12,15-17,19-20,30-31,35,40H,5-6,11,13-14,18H2,1-4H3,(H,33,38)(H,34,37)/f/h33-34H

InChI_3D 1S/C32H40N2O7/c1-5-6-11-20(2)16-21(3)17-22(4)18-27(38)33-23-19-32(40,31-30(41-31)29(23)39)15-10-8-7-9-12-26(37)34-28-24(35)13-14-25(28)36/h7-10,12,15-17,19-20,30-31,35,40H,5-6,11,13-14,18H2,1-4H3,(H,33,38)(H,34,37)/b8-7+,12-9+,15-10+,21-16+,22-17+/t20-,30-,31-,32-/m1/s1

AuxInfo 1/1/N:26,27,24,25,29,30,7,8,9,11,31,10,19,20,13,14,12,28,1,32,15,16,2,4,6,17,18,3,5,21,22,23,34,33,40,36,37,38,35,41,39/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3;;w7;s7;w9;s8;;w11;;s12w14;w12;s10;;s4;s6s19;s5;s21;s1s13s22;s15;s16;;;s16s18;s26;s29;s30;s14s27s31;s3s17;s2s18;d5;d6;d17;d18;s21s22;s4;s23;s1;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s40;s41;/rC:;0,-1.0052,0;-1.4765,8.6666,0;-1.2374,9.6391,0;.8675,-1.5027,0;-2.474,8.5962,0;-.224,4.4916,0;-.5641,3.5512,0;-.8683,5.2563,0;-.5281,6.1967,0;.0802,2.7864,0;-4.3294,-1.5115,0;-.26,1.8461,0;-6.0614,-1.514,0;-5.1947,-2.0127,0;-3.4626,-2.0102,0;-1.1724,6.9615,0;-1.732,-1.0077,0;-2.0874,10.169,0;-2.855,9.5211,0;1.735,-1.0009,0;1.735,0,0;.8675,.5077,0;-5.1932,-3.0127,0;-3.4612,-3.0102,0;-10.3879,-4.0203,0;-7.428,-1.15,0;-2.5973,-1.509,0;-9.5226,-3.519,0;-8.6573,-3.0178,0;-7.792,-2.5165,0;-6.9267,-2.0153,0;-.8322,7.9019,0;-.8653,-1.5065,0;.8694,-2.5027,0;-3.0008,7.7462,0;-2.1568,6.7859,0;-1.7335,-.0077,0;2.6018,-.5004,0;-.3111,10.0157,0;1.5118,1.2725,0;-.4337,.2487,0;.2683,4.5794,0;-1.0564,3.4634,0;-1.3605,5.1686,0;-.0358,6.2845,0;.5724,2.8742,0;-4.3301,-1.0115,0;-.7522,1.7583,0;-6.0622,-1.014,0;-2.4479,10.5155,0;-1.7802,10.5635,0;-3.2952,9.284,0;-3.1363,9.9345,0;1.9852,-1.4338,0;1.3013,-.2487,0;-4.6932,-3.012,0;-5.6932,-3.0135,0;-5.1925,-3.5127,0;-3.9612,-3.011,0;-2.9612,-3.0095,0;-3.4605,-3.5102,0;-10.1373,-4.4529,0;-10.6386,-3.5876,0;-10.8206,-4.2709,0;-7.8607,-1.4006,0;-6.9954,-.8993,0;-7.6786,-.7173,0;-2.3467,-1.9416,0;-2.848,-1.0763,0;-9.7733,-3.0864,0;-9.272,-3.9517,0;-8.908,-2.5851,0;-8.4067,-3.4504,0;-8.0427,-2.0839,0;-7.5414,-2.9492,0;-6.6761,-2.4479,0;-.34,7.9896,0;-.8646,-2.0065,0;-.2425,10.511,0;2.004,1.1847,0;

Duplicates CHEMBL100900_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100900_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100900_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100900_s0_t0.sdf

Formula	C₃₂H₄₀N₂O₇
MW	564.68
InChIKey	JBCCPQMPBLKIHB-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	83
Rotat_Bonds	17
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.89
logP	4.8758
PSA	145.33
MR	156.538
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.06026
PM7_Total_Energy_ev	-6907.4438
PM7_Electronic_Energy_ev	-67725.88855
PM7_Dipole_Debye	3.18511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.579
PM7_LUMO_Energy_ev	-1.07
PM7_COSMO_Area_square_ang	598.27
PM7_COSMO_Volue_cubic_ang	729.4
PM7_Electron_Affinity_ev	1.07
PM7_Ionization_Energy_ev	8.579
PM7_Energy_Gap_ev	7.509
PM7_Global_Hardness_ev	3.7545
PM7_Global_Softness_ev	0.26634705020641897
PM7_Chemical_Potential_ev	-4.8245
PM7_Electronigativity_ev	4.8245
PM7_Back_Donation_Energy_ev	-0.938625
PM7_Electrophilicity_ev	3.0997203688906647
OPENEYE_Name	(3~{E},5~{E},7~{R})-~{N}-[(1~{S},5~{R},6~{R})-5-hydroxy-5-[(1~{E},3~{E},5~{E})-7-[(2-hydroxy-5-oxo-cyclopenten-1-yl)amino]-7-oxo-hepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3,5,7-trimethyl-undeca-3,5-dienamide
SMILES	C1=C(C(=O)C2C(C1(C=CC=CC=CC(=O)NC3=C(CCC3=O)O)O)O2)NC(=O)CC(=CC(=CC(C)CCCC)C)C
Canonical_SMILES	CCCC[C@H](/C=C(/C=C(/CC(=O)NC1=C[C@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H]2[C@@H](C1=O)O2)C)C)C
InChI	1/C32H40N2O7/c1-5-6-11-20(2)16-21(3)17-22(4)18-27(38)33-23-19-32(40,31-30(41-31)29(23)39)15-10-8-7-9-12-26(37)34-28-24(35)13-14-25(28)36/h7-10,12,15-17,19-20,30-31,35,40H,5-6,11,13-14,18H2,1-4H3,(H,33,38)(H,34,37)/f/h33-34H
InChI_3D	1S/C32H40N2O7/c1-5-6-11-20(2)16-21(3)17-22(4)18-27(38)33-23-19-32(40,31-30(41-31)29(23)39)15-10-8-7-9-12-26(37)34-28-24(35)13-14-25(28)36/h7-10,12,15-17,19-20,30-31,35,40H,5-6,11,13-14,18H2,1-4H3,(H,33,38)(H,34,37)/b8-7+,12-9+,15-10+,21-16+,22-17+/t20-,30-,31-,32-/m1/s1
AuxInfo	1/1/N:26,27,24,25,29,30,7,8,9,11,31,10,19,20,13,14,12,28,1,32,15,16,2,4,6,17,18,3,5,21,22,23,34,33,40,36,37,38,35,41,39/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3;;w7;s7;w9;s8;;w11;;s12w14;w12;s10;;s4;s6s19;s5;s21;s1s13s22;s15;s16;;;s16s18;s26;s29;s30;s14s27s31;s3s17;s2s18;d5;d6;d17;d18;s21s22;s4;s23;s1;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s40;s41;/rC:;0,-1.0052,0;-1.4765,8.6666,0;-1.2374,9.6391,0;.8675,-1.5027,0;-2.474,8.5962,0;-.224,4.4916,0;-.5641,3.5512,0;-.8683,5.2563,0;-.5281,6.1967,0;.0802,2.7864,0;-4.3294,-1.5115,0;-.26,1.8461,0;-6.0614,-1.514,0;-5.1947,-2.0127,0;-3.4626,-2.0102,0;-1.1724,6.9615,0;-1.732,-1.0077,0;-2.0874,10.169,0;-2.855,9.5211,0;1.735,-1.0009,0;1.735,0,0;.8675,.5077,0;-5.1932,-3.0127,0;-3.4612,-3.0102,0;-10.3879,-4.0203,0;-7.428,-1.15,0;-2.5973,-1.509,0;-9.5226,-3.519,0;-8.6573,-3.0178,0;-7.792,-2.5165,0;-6.9267,-2.0153,0;-.8322,7.9019,0;-.8653,-1.5065,0;.8694,-2.5027,0;-3.0008,7.7462,0;-2.1568,6.7859,0;-1.7335,-.0077,0;2.6018,-.5004,0;-.3111,10.0157,0;1.5118,1.2725,0;-.4337,.2487,0;.2683,4.5794,0;-1.0564,3.4634,0;-1.3605,5.1686,0;-.0358,6.2845,0;.5724,2.8742,0;-4.3301,-1.0115,0;-.7522,1.7583,0;-6.0622,-1.014,0;-2.4479,10.5155,0;-1.7802,10.5635,0;-3.2952,9.284,0;-3.1363,9.9345,0;1.9852,-1.4338,0;1.3013,-.2487,0;-4.6932,-3.012,0;-5.6932,-3.0135,0;-5.1925,-3.5127,0;-3.9612,-3.011,0;-2.9612,-3.0095,0;-3.4605,-3.5102,0;-10.1373,-4.4529,0;-10.6386,-3.5876,0;-10.8206,-4.2709,0;-7.8607,-1.4006,0;-6.9954,-.8993,0;-7.6786,-.7173,0;-2.3467,-1.9416,0;-2.848,-1.0763,0;-9.7733,-3.0864,0;-9.272,-3.9517,0;-8.908,-2.5851,0;-8.4067,-3.4504,0;-8.0427,-2.0839,0;-7.5414,-2.9492,0;-6.6761,-2.4479,0;-.34,7.9896,0;-.8646,-2.0065,0;-.2425,10.511,0;2.004,1.1847,0;
Duplicates	CHEMBL100900_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100900_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100900_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100900_s0_t0.sdf