CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100900_s0_t1 (948)

Formula C₃₂H₄₀N₂O₇

MW 564.68

InChIKey ZVEKASIDPVWMTP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 83

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.19

logP 4.3265

PSA 142.83

MR 158.355

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.4655

PM7_Total_Energy_ev -6906.4199

PM7_Electronic_Energy_ev -71820.35495

PM7_Dipole_Debye 1.42533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev -1.734

PM7_COSMO_Area_square_ang 533.58

PM7_COSMO_Volue_cubic_ang 733.82

PM7_Electron_Affinity_ev 1.734

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 7.348

PM7_Global_Hardness_ev 3.674

PM7_Global_Softness_ev 0.2721829069134458

PM7_Chemical_Potential_ev -5.408

PM7_Electronigativity_ev 5.408

PM7_Back_Donation_Energy_ev -0.9185

PM7_Electrophilicity_ev 3.9801937942297223

OPENEYE_Name (~{N}~{E},3~{E},5~{E},7~{R})-~{N}-[(1~{S},5~{R},6~{R})-5-[(~{E})-7-[(2,5-dioxocyclopent-3-en-1-ylidene)amino]-7-oxo-hept-5-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]heptan-3-ylidene]-3,5,7-trimethyl-undeca-3,5-dienamide

SMILES C1C(=NC(=O)CC(=CC(=CC(C)CCCC)C)C)C(=O)C2C(C1(CCCCC=CC(=O)N=c3c(=O)ccc3=O)O)O2

Canonical_SMILES CCCC[C@H](/C=C(/C=C(/CC(=O)/N=C/1C[C@](O)(CCCC/C=C/C(=O)/N=C/2C(=O)C=CC2=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/h9,12-14,16-17,20,30-31,40H,5-8,10-11,15,18-19H2,1-4H3

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/h9,12-14,16-17,20,30-31,40H,5-8,10-11,15,18-19H2,1-4H3/b12-9+,21-16+,22-17+,33-23+/t20-,30-,31-,32-/m1/s1

AuxInfo 1/0/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/E:(13,14)(24,25)(35,36)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s2;s3;;s7;s7;w9;s8;;s11;;s12w14;w12;s10;;s4;s6d19;s5;s21;s1s13s22;s15;s16;;;s16s18;s26;s29;s30;s14s27s31;d3s17;w2s18;d5;d6;d17;d18;s21s22;d4;s23;s1;s1;s7;s7;s8;s8;s9;s10;s11;s11;s12;s13;s13;s14;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s41;/rC:;0,-1.0052,0;-6.0947,6.0836,0;-5.8532,7.0556,0;.8675,-1.5027,0;-7.0934,6.0106,0;-2.1929,4.1404,0;-1.5486,3.3756,0;-2.8372,4.9052,0;-3.8216,4.7296,0;-.9043,2.6108,0;-4.3294,-1.5115,0;-.26,1.8461,0;-6.0614,-1.514,0;-5.1947,-2.0127,0;-3.4626,-2.0102,0;-4.4659,5.4944,0;-1.732,-1.0077,0;-6.7065,7.5856,0;-7.4685,6.9376,0;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;-5.4504,5.3188,0;-.8653,-1.5065,0;.8694,-2.5027,0;-7.6218,5.1616,0;-4.1258,6.4347,0;-1.7335,-.0077,0;2.6018,-.5004,0;-4.9267,7.4319,0;1.995,1.8461,0;-.4922,-.0878,0;-.1729,.4692,0;-2.5753,3.8183,0;-1.8105,4.4625,0;-1.1662,3.6978,0;-1.931,3.0535,0;-2.6671,5.3754,0;-3.9917,4.2594,0;-.5219,2.933,0;-1.2867,2.2887,0;-4.3301,-1.0115,0;.1224,2.1682,0;-.6424,1.5239,0;-6.0622,-1.014,0;-6.7436,8.0842,0;-7.954,7.0569,0;1.9852,-1.4338,0;1.9863,.4323,0;-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;1.8249,2.3162,0;

Duplicates CHEMBL100900_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100900_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100900_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100900_s0_t1.sdf

Formula	C₃₂H₄₀N₂O₇
MW	564.68
InChIKey	ZVEKASIDPVWMTP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	83
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.19
logP	4.3265
PSA	142.83
MR	158.355
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.4655
PM7_Total_Energy_ev	-6906.4199
PM7_Electronic_Energy_ev	-71820.35495
PM7_Dipole_Debye	1.42533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	-1.734
PM7_COSMO_Area_square_ang	533.58
PM7_COSMO_Volue_cubic_ang	733.82
PM7_Electron_Affinity_ev	1.734
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	7.348
PM7_Global_Hardness_ev	3.674
PM7_Global_Softness_ev	0.2721829069134458
PM7_Chemical_Potential_ev	-5.408
PM7_Electronigativity_ev	5.408
PM7_Back_Donation_Energy_ev	-0.9185
PM7_Electrophilicity_ev	3.9801937942297223
OPENEYE_Name	(~{N}~{E},3~{E},5~{E},7~{R})-~{N}-[(1~{S},5~{R},6~{R})-5-[(~{E})-7-[(2,5-dioxocyclopent-3-en-1-ylidene)amino]-7-oxo-hept-5-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]heptan-3-ylidene]-3,5,7-trimethyl-undeca-3,5-dienamide
SMILES	C1C(=NC(=O)CC(=CC(=CC(C)CCCC)C)C)C(=O)C2C(C1(CCCCC=CC(=O)N=c3c(=O)ccc3=O)O)O2
Canonical_SMILES	CCCC[C@H](/C=C(/C=C(/CC(=O)/N=C/1C[C@](O)(CCCC/C=C/C(=O)/N=C/2C(=O)C=CC2=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/h9,12-14,16-17,20,30-31,40H,5-8,10-11,15,18-19H2,1-4H3
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/h9,12-14,16-17,20,30-31,40H,5-8,10-11,15,18-19H2,1-4H3/b12-9+,21-16+,22-17+,33-23+/t20-,30-,31-,32-/m1/s1
AuxInfo	1/0/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/E:(13,14)(24,25)(35,36)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s2;s3;;s7;s7;w9;s8;;s11;;s12w14;w12;s10;;s4;s6d19;s5;s21;s1s13s22;s15;s16;;;s16s18;s26;s29;s30;s14s27s31;d3s17;w2s18;d5;d6;d17;d18;s21s22;d4;s23;s1;s1;s7;s7;s8;s8;s9;s10;s11;s11;s12;s13;s13;s14;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s41;/rC:;0,-1.0052,0;-6.0947,6.0836,0;-5.8532,7.0556,0;.8675,-1.5027,0;-7.0934,6.0106,0;-2.1929,4.1404,0;-1.5486,3.3756,0;-2.8372,4.9052,0;-3.8216,4.7296,0;-.9043,2.6108,0;-4.3294,-1.5115,0;-.26,1.8461,0;-6.0614,-1.514,0;-5.1947,-2.0127,0;-3.4626,-2.0102,0;-4.4659,5.4944,0;-1.732,-1.0077,0;-6.7065,7.5856,0;-7.4685,6.9376,0;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;-5.4504,5.3188,0;-.8653,-1.5065,0;.8694,-2.5027,0;-7.6218,5.1616,0;-4.1258,6.4347,0;-1.7335,-.0077,0;2.6018,-.5004,0;-4.9267,7.4319,0;1.995,1.8461,0;-.4922,-.0878,0;-.1729,.4692,0;-2.5753,3.8183,0;-1.8105,4.4625,0;-1.1662,3.6978,0;-1.931,3.0535,0;-2.6671,5.3754,0;-3.9917,4.2594,0;-.5219,2.933,0;-1.2867,2.2887,0;-4.3301,-1.0115,0;.1224,2.1682,0;-.6424,1.5239,0;-6.0622,-1.014,0;-6.7436,8.0842,0;-7.954,7.0569,0;1.9852,-1.4338,0;1.9863,.4323,0;-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;1.8249,2.3162,0;
Duplicates	CHEMBL100900_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100900_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100900_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100900_s0_t1.sdf