CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104253_s0_t1 (4410)

Formula C₂₅H₂₈NO₄

MW 406.5

InChIKey JGSDVCGEYZVPKP-UVUGAJFSNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 4.6653

PSA 75.63

MR 116.926

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.30948

PM7_Total_Energy_ev -4818.79452

PM7_Electronic_Energy_ev -43607.03422

PM7_Dipole_Debye 7.07522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.861

PM7_LUMO_Energy_ev 2.329

PM7_COSMO_Area_square_ang 409.19

PM7_COSMO_Volue_cubic_ang 524.15

PM7_Electron_Affinity_ev -2.329

PM7_Ionization_Energy_ev 4.861

PM7_Energy_Gap_ev 7.19

PM7_Global_Hardness_ev 3.595

PM7_Global_Softness_ev 0.27816411682892905

PM7_Chemical_Potential_ev -1.266

PM7_Electronigativity_ev 1.266

PM7_Back_Donation_Energy_ev -0.89875

PM7_Electrophilicity_ev 0.22291460361613352

OPENEYE_Name (2~{S})-2-(~{tert}-butylcarbamoyl)-5-oxo-2,4-bis(2-phenylethyl)furan-3-olate

SMILES c1ccc(cc1)CCC2=C(C(OC2=O)(C(=O)NC(C)(C)C)CCc3ccccc3)[O-]

Canonical_SMILES O=C1O[C@](C(=C1CCc1ccccc1)O)(CCc1ccccc1)C(=O)NC(C)(C)C

InChI 1/C25H29NO4/c1-24(2,3)26-23(29)25(17-16-19-12-8-5-9-13-19)21(27)20(22(28)30-25)15-14-18-10-6-4-7-11-18/h4-13,27H,14-17H2,1-3H3,(H,26,29)/p-1/fC25H28NO4/h27h,26H/q-1

InChI_3D 1S/C25H29NO4/c1-24(2,3)26-23(29)25(17-16-19-12-8-5-9-13-19)21(27)20(22(28)30-25)15-14-18-10-6-4-7-11-18/h4-13,27H,14-17H2,1-3H3,(H,26,29)/t25-/m0/s1

AuxInfo 1/1/N:18,19,20,1,2,3,4,5,6,7,8,9,10,21,23,22,24,11,12,13,15,14,16,25,17,26,27,30,28,29/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;d13;;s15s16;;;;s11;s12;s13s21;s17s22;s18s19s20;s16s25;s15;d16;s14s17;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:-2.9504,-4.0496,0;3.8231,5.2883,0;-3.3586,-3.1367,0;-1.9563,-4.1584,0;4.3247,4.4231,0;2.8231,5.2922,0;-2.7666,-2.3243,0;-1.3643,-3.3459,0;3.8212,3.5531,0;2.3196,4.4222,0;-1.7665,-2.4247,0;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;-1.1777,-1.6165,0;2.3151,2.6828,0;-.5888,-.8082,0;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;-3.2448,-4.4538,0;4.0736,5.721,0;-3.8558,-3.0845,0;-1.7541,-4.6157,0;4.8247,4.4233,0;2.5742,5.7259,0;-2.9708,-1.8678,0;-.8673,-3.4003,0;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;-1.5818,-1.3221,0;-.7736,-1.9109,0;2.7479,2.4323,0;1.8824,2.9332,0;-.1847,-1.1027,0;-.993,-.5138,0;1.3815,2.0678,0;2.247,1.5668,0;2.9848,1.6272,0;

Duplicates CHEMBL104253_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104253_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104253_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104253_s0_t1.sdf

Formula	C₂₅H₂₈NO₄
MW	406.5
InChIKey	JGSDVCGEYZVPKP-UVUGAJFSNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	4.6653
PSA	75.63
MR	116.926
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.30948
PM7_Total_Energy_ev	-4818.79452
PM7_Electronic_Energy_ev	-43607.03422
PM7_Dipole_Debye	7.07522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.861
PM7_LUMO_Energy_ev	2.329
PM7_COSMO_Area_square_ang	409.19
PM7_COSMO_Volue_cubic_ang	524.15
PM7_Electron_Affinity_ev	-2.329
PM7_Ionization_Energy_ev	4.861
PM7_Energy_Gap_ev	7.19
PM7_Global_Hardness_ev	3.595
PM7_Global_Softness_ev	0.27816411682892905
PM7_Chemical_Potential_ev	-1.266
PM7_Electronigativity_ev	1.266
PM7_Back_Donation_Energy_ev	-0.89875
PM7_Electrophilicity_ev	0.22291460361613352
OPENEYE_Name	(2~{S})-2-(~{tert}-butylcarbamoyl)-5-oxo-2,4-bis(2-phenylethyl)furan-3-olate
SMILES	c1ccc(cc1)CCC2=C(C(OC2=O)(C(=O)NC(C)(C)C)CCc3ccccc3)[O-]
Canonical_SMILES	O=C1O[C@](C(=C1CCc1ccccc1)O)(CCc1ccccc1)C(=O)NC(C)(C)C
InChI	1/C25H29NO4/c1-24(2,3)26-23(29)25(17-16-19-12-8-5-9-13-19)21(27)20(22(28)30-25)15-14-18-10-6-4-7-11-18/h4-13,27H,14-17H2,1-3H3,(H,26,29)/p-1/fC25H28NO4/h27h,26H/q-1
InChI_3D	1S/C25H29NO4/c1-24(2,3)26-23(29)25(17-16-19-12-8-5-9-13-19)21(27)20(22(28)30-25)15-14-18-10-6-4-7-11-18/h4-13,27H,14-17H2,1-3H3,(H,26,29)/t25-/m0/s1
AuxInfo	1/1/N:18,19,20,1,2,3,4,5,6,7,8,9,10,21,23,22,24,11,12,13,15,14,16,25,17,26,27,30,28,29/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;d13;;s15s16;;;;s11;s12;s13s21;s17s22;s18s19s20;s16s25;s15;d16;s14s17;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:-2.9504,-4.0496,0;3.8231,5.2883,0;-3.3586,-3.1367,0;-1.9563,-4.1584,0;4.3247,4.4231,0;2.8231,5.2922,0;-2.7666,-2.3243,0;-1.3643,-3.3459,0;3.8212,3.5531,0;2.3196,4.4222,0;-1.7665,-2.4247,0;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;-1.1777,-1.6165,0;2.3151,2.6828,0;-.5888,-.8082,0;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;-3.2448,-4.4538,0;4.0736,5.721,0;-3.8558,-3.0845,0;-1.7541,-4.6157,0;4.8247,4.4233,0;2.5742,5.7259,0;-2.9708,-1.8678,0;-.8673,-3.4003,0;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;-1.5818,-1.3221,0;-.7736,-1.9109,0;2.7479,2.4323,0;1.8824,2.9332,0;-.1847,-1.1027,0;-.993,-.5138,0;1.3815,2.0678,0;2.247,1.5668,0;2.9848,1.6272,0;
Duplicates	CHEMBL104253_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104253_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104253_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104253_s0_t1.sdf