CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09236_t0 (8893)

Formula C₂₆H₃₃NO₆

MW 455.55

InChIKey GKQPCPXONLDCMU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.81

logP 4.7313

PSA 90.93

MR 130.766

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.38085

PM7_Total_Energy_ev -5597.8461

PM7_Electronic_Energy_ev -54129.33299

PM7_Dipole_Debye 3.79475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.504

PM7_LUMO_Energy_ev -0.248

PM7_COSMO_Area_square_ang 451.8

PM7_COSMO_Volue_cubic_ang 577.34

PM7_Electron_Affinity_ev 0.248

PM7_Ionization_Energy_ev 8.504

PM7_Energy_Gap_ev 8.256

PM7_Global_Hardness_ev 4.128

PM7_Global_Softness_ev 0.24224806201550386

PM7_Chemical_Potential_ev -4.376

PM7_Electronigativity_ev 4.376

PM7_Back_Donation_Energy_ev -1.032

PM7_Electrophilicity_ev 2.3194496124031008

OPENEYE_Name diethyl 4-[2-[(~{E})-3-~{tert}-butoxy-3-oxo-prop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

SMILES c1ccc(c(c1)C=CC(=O)OC(C)(C)C)C2C(=C(NC(=C2C(=O)OCC)C)C)C(=O)OCC

Canonical_SMILES CCOC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1/C=C/C(=O)OC(C)(C)C)C(=O)OCC)C

InChI 1/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3

InChI_3D 1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3/b15-14+

AuxInfo 1/0/N:19,20,17,18,21,22,23,24,25,1,2,3,4,11,12,9,10,5,6,15,7,8,16,13,14,26,27,30,28,29,31,32,33/E:(1,2)(3,4)(5,6,7)(8,9)(16,17)(21,22)(24,25)(29,30)(31,32)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s5;w11;s7;s8;s12;s6s7s8;s9;s10;;;;;;s19;s20;s21s22s23;s9s10;d13;d14;d15;s13s24;s14s25;s15s26;s1;s2;s3;s4;s11;s12;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s27;/rC:1.9328,-2.308,0;.9483,-2.4835,0;2.2785,-1.3696,0;.3029,-1.7129,0;1.6331,-.5989,0;.642,-.7667,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2381,1.0432,0;3.2236,1.213,0;-1.7328,-.0038,0;2.3818,-.3797,0;3.5693,2.1513,0;;-2.3856,2.3732,0;2.3856,2.3732,0;-3.4619,-2.0063,0;4.9791,-.8835,0;5.2461,4.1978,0;3.9621,3.6051,0;5.8388,2.9137,0;-2.5966,-1.505,0;4.1138,-.3822,0;4.9004,3.2594,0;0,2.0104,0;-2.5995,.495,0;2.3803,-1.3797,0;2.9295,2.9199,0;-1.7313,-1.0038,0;3.2485,.119,0;4.5547,2.3211,0;2.2538,-2.6913,0;.7775,-2.9535,0;2.7711,-1.2839,0;-.1893,-1.8007,0;1.9182,1.4275,0;3.5434,.8287,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;-3.7126,-1.5736,0;-3.2113,-2.4389,0;-3.8946,-2.2569,0;5.2298,-.4508,0;4.7285,-1.3161,0;5.4118,-1.1341,0;5.7153,4.0249,0;4.777,4.3706,0;5.419,4.667,0;4.1349,4.0743,0;3.7892,3.136,0;3.4929,3.778,0;5.6659,2.4446,0;6.0116,3.3829,0;6.308,2.7409,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;3.8632,-.8149,0;4.3645,.0504,0;0,2.5104,0;

Duplicates DB09236_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09236_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09236_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09236_t0.sdf

Formula	C₂₆H₃₃NO₆
MW	455.55
InChIKey	GKQPCPXONLDCMU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.81
logP	4.7313
PSA	90.93
MR	130.766
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.38085
PM7_Total_Energy_ev	-5597.8461
PM7_Electronic_Energy_ev	-54129.33299
PM7_Dipole_Debye	3.79475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.504
PM7_LUMO_Energy_ev	-0.248
PM7_COSMO_Area_square_ang	451.8
PM7_COSMO_Volue_cubic_ang	577.34
PM7_Electron_Affinity_ev	0.248
PM7_Ionization_Energy_ev	8.504
PM7_Energy_Gap_ev	8.256
PM7_Global_Hardness_ev	4.128
PM7_Global_Softness_ev	0.24224806201550386
PM7_Chemical_Potential_ev	-4.376
PM7_Electronigativity_ev	4.376
PM7_Back_Donation_Energy_ev	-1.032
PM7_Electrophilicity_ev	2.3194496124031008
OPENEYE_Name	diethyl 4-[2-[(~{E})-3-~{tert}-butoxy-3-oxo-prop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1ccc(c(c1)C=CC(=O)OC(C)(C)C)C2C(=C(NC(=C2C(=O)OCC)C)C)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1/C=C/C(=O)OC(C)(C)C)C(=O)OCC)C
InChI	1/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3
InChI_3D	1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3/b15-14+
AuxInfo	1/0/N:19,20,17,18,21,22,23,24,25,1,2,3,4,11,12,9,10,5,6,15,7,8,16,13,14,26,27,30,28,29,31,32,33/E:(1,2)(3,4)(5,6,7)(8,9)(16,17)(21,22)(24,25)(29,30)(31,32)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s5;w11;s7;s8;s12;s6s7s8;s9;s10;;;;;;s19;s20;s21s22s23;s9s10;d13;d14;d15;s13s24;s14s25;s15s26;s1;s2;s3;s4;s11;s12;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s27;/rC:1.9328,-2.308,0;.9483,-2.4835,0;2.2785,-1.3696,0;.3029,-1.7129,0;1.6331,-.5989,0;.642,-.7667,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2381,1.0432,0;3.2236,1.213,0;-1.7328,-.0038,0;2.3818,-.3797,0;3.5693,2.1513,0;;-2.3856,2.3732,0;2.3856,2.3732,0;-3.4619,-2.0063,0;4.9791,-.8835,0;5.2461,4.1978,0;3.9621,3.6051,0;5.8388,2.9137,0;-2.5966,-1.505,0;4.1138,-.3822,0;4.9004,3.2594,0;0,2.0104,0;-2.5995,.495,0;2.3803,-1.3797,0;2.9295,2.9199,0;-1.7313,-1.0038,0;3.2485,.119,0;4.5547,2.3211,0;2.2538,-2.6913,0;.7775,-2.9535,0;2.7711,-1.2839,0;-.1893,-1.8007,0;1.9182,1.4275,0;3.5434,.8287,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;-3.7126,-1.5736,0;-3.2113,-2.4389,0;-3.8946,-2.2569,0;5.2298,-.4508,0;4.7285,-1.3161,0;5.4118,-1.1341,0;5.7153,4.0249,0;4.777,4.3706,0;5.419,4.667,0;4.1349,4.0743,0;3.7892,3.136,0;3.4929,3.778,0;5.6659,2.4446,0;6.0116,3.3829,0;6.308,2.7409,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;3.8632,-.8149,0;4.3645,.0504,0;0,2.5104,0;
Duplicates	DB09236_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09236_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09236_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09236_t0.sdf