CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106905_s0_t0 (7330)

Formula C₂₉H₂₉NO₄

MW 455.55

InChIKey VYGOWMXFIHXCDC-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.05

logP 5.8567

PSA 75.63

MR 133.54

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.08835

PM7_Total_Energy_ev -5320.39764

PM7_Electronic_Energy_ev -48383.69236

PM7_Dipole_Debye 2.1339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 479.08

PM7_COSMO_Volue_cubic_ang 568.97

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 8.102

PM7_Global_Hardness_ev 4.051

PM7_Global_Softness_ev 0.24685262898049865

PM7_Chemical_Potential_ev -4.737

PM7_Electronigativity_ev 4.737

PM7_Back_Donation_Energy_ev -1.01275

PM7_Electrophilicity_ev 2.7695839298938534

OPENEYE_Name (2~{S})-~{N}-~{tert}-butyl-5-hydroxy-3-oxo-2-(2-phenylethyl)-4-(4-phenylphenyl)furan-2-carboxamide

SMILES c1ccc(cc1)c2ccc(cc2)C3=C(OC(C3=O)(C(=O)NC(C)(C)C)CCc4ccccc4)O

Canonical_SMILES OC1=C(c2ccc(cc2)c2ccccc2)C(=O)[C@@](O1)(CCc1ccccc1)C(=O)NC(C)(C)C

InChI 1/C29H29NO4/c1-28(2,3)30-27(33)29(19-18-20-10-6-4-7-11-20)25(31)24(26(32)34-29)23-16-14-22(15-17-23)21-12-8-5-9-13-21/h4-17,32H,18-19H2,1-3H3,(H,30,33)/f/h30H

InChI_3D 1S/C29H29NO4/c1-28(2,3)30-27(33)29(19-18-20-10-6-4-7-11-20)25(31)24(26(32)34-29)23-16-14-22(15-17-23)21-12-8-5-9-13-21/h4-17,32H,18-19H2,1-3H3,(H,30,33)/t29-/m0/s1

AuxInfo 1/1/N:24,25,26,2,1,5,6,3,4,13,14,7,8,9,10,11,12,27,28,18,15,16,17,19,21,20,22,29,23,30,31,34,32,33/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;d6;d7s8;s9d10s15;s11d12;d13s14;s17;d19;s19;;s21s22;;;;s18;s23s27;s24s25s26;s22s29;d21;d22;s20s23;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;s34;/rC:-3.5453,-4.8663,0;3.8231,5.2883,0;-3.9535,-3.9534,0;-2.5512,-4.975,0;4.3247,4.4231,0;2.8231,5.2922,0;-3.3616,-3.1409,0;-1.9593,-4.1626,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;-1.589,-.7078,0;-.1867,-1.7294,0;3.8212,3.5531,0;2.3196,4.4222,0;-2.3615,-3.2414,0;-1.7727,-2.4331,0;-.5888,-.8082,0;2.8161,3.5483,0;;-.3065,.9518,0;1.0015,0,0;2.2261,.5435,0;1.3133,.9518,0;4.8618,.3132,0;3.5407,-.1913,0;4.3573,1.6344,0;2.3151,2.6828,0;1.8142,1.8173,0;3.949,.7215,0;3.0362,1.1299,0;1.5883,-.8097,0;2.3289,-.4512,0;.5008,1.5426,0;-1.2577,1.2604,0;-3.8398,-5.2704,0;4.0736,5.721,0;-4.4508,-3.9012,0;-2.3491,-5.4323,0;4.8247,4.4233,0;2.5742,5.7259,0;-3.5657,-2.6845,0;-1.4623,-4.2169,0;-2.6781,-1.468,0;-.5765,-2.9992,0;-1.7931,-.2513,0;.3104,-1.7838,0;4.072,3.1206,0;1.8196,4.4242,0;5.066,.7696,0;4.6577,-.1432,0;5.3183,.109,0;3.9971,-.3955,0;3.0843,.0129,0;3.3365,-.6477,0;3.9009,1.8385,0;4.5615,2.0908,0;4.8138,1.4302,0;2.7479,2.4323,0;1.8824,2.9332,0;1.3815,2.0678,0;2.247,1.5668,0;2.9848,1.6272,0;-1.6291,.9257,0;

Duplicates CHEMBL106905_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106905_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106905_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106905_s0_t0.sdf

Formula	C₂₉H₂₉NO₄
MW	455.55
InChIKey	VYGOWMXFIHXCDC-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.05
logP	5.8567
PSA	75.63
MR	133.54
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.08835
PM7_Total_Energy_ev	-5320.39764
PM7_Electronic_Energy_ev	-48383.69236
PM7_Dipole_Debye	2.1339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	479.08
PM7_COSMO_Volue_cubic_ang	568.97
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	8.102
PM7_Global_Hardness_ev	4.051
PM7_Global_Softness_ev	0.24685262898049865
PM7_Chemical_Potential_ev	-4.737
PM7_Electronigativity_ev	4.737
PM7_Back_Donation_Energy_ev	-1.01275
PM7_Electrophilicity_ev	2.7695839298938534
OPENEYE_Name	(2~{S})-~{N}-~{tert}-butyl-5-hydroxy-3-oxo-2-(2-phenylethyl)-4-(4-phenylphenyl)furan-2-carboxamide
SMILES	c1ccc(cc1)c2ccc(cc2)C3=C(OC(C3=O)(C(=O)NC(C)(C)C)CCc4ccccc4)O
Canonical_SMILES	OC1=C(c2ccc(cc2)c2ccccc2)C(=O)[C@@](O1)(CCc1ccccc1)C(=O)NC(C)(C)C
InChI	1/C29H29NO4/c1-28(2,3)30-27(33)29(19-18-20-10-6-4-7-11-20)25(31)24(26(32)34-29)23-16-14-22(15-17-23)21-12-8-5-9-13-21/h4-17,32H,18-19H2,1-3H3,(H,30,33)/f/h30H
InChI_3D	1S/C29H29NO4/c1-28(2,3)30-27(33)29(19-18-20-10-6-4-7-11-20)25(31)24(26(32)34-29)23-16-14-22(15-17-23)21-12-8-5-9-13-21/h4-17,32H,18-19H2,1-3H3,(H,30,33)/t29-/m0/s1
AuxInfo	1/1/N:24,25,26,2,1,5,6,3,4,13,14,7,8,9,10,11,12,27,28,18,15,16,17,19,21,20,22,29,23,30,31,34,32,33/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;d6;d7s8;s9d10s15;s11d12;d13s14;s17;d19;s19;;s21s22;;;;s18;s23s27;s24s25s26;s22s29;d21;d22;s20s23;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;s34;/rC:-3.5453,-4.8663,0;3.8231,5.2883,0;-3.9535,-3.9534,0;-2.5512,-4.975,0;4.3247,4.4231,0;2.8231,5.2922,0;-3.3616,-3.1409,0;-1.9593,-4.1626,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;-1.589,-.7078,0;-.1867,-1.7294,0;3.8212,3.5531,0;2.3196,4.4222,0;-2.3615,-3.2414,0;-1.7727,-2.4331,0;-.5888,-.8082,0;2.8161,3.5483,0;;-.3065,.9518,0;1.0015,0,0;2.2261,.5435,0;1.3133,.9518,0;4.8618,.3132,0;3.5407,-.1913,0;4.3573,1.6344,0;2.3151,2.6828,0;1.8142,1.8173,0;3.949,.7215,0;3.0362,1.1299,0;1.5883,-.8097,0;2.3289,-.4512,0;.5008,1.5426,0;-1.2577,1.2604,0;-3.8398,-5.2704,0;4.0736,5.721,0;-4.4508,-3.9012,0;-2.3491,-5.4323,0;4.8247,4.4233,0;2.5742,5.7259,0;-3.5657,-2.6845,0;-1.4623,-4.2169,0;-2.6781,-1.468,0;-.5765,-2.9992,0;-1.7931,-.2513,0;.3104,-1.7838,0;4.072,3.1206,0;1.8196,4.4242,0;5.066,.7696,0;4.6577,-.1432,0;5.3183,.109,0;3.9971,-.3955,0;3.0843,.0129,0;3.3365,-.6477,0;3.9009,1.8385,0;4.5615,2.0908,0;4.8138,1.4302,0;2.7479,2.4323,0;1.8824,2.9332,0;1.3815,2.0678,0;2.247,1.5668,0;2.9848,1.6272,0;-1.6291,.9257,0;
Duplicates	CHEMBL106905_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106905_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106905_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106905_s0_t0.sdf