CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09236_t1 (8894)

Formula C₂₆H₃₃NO₆

MW 455.55

InChIKey BGYJFSXPRMOZJK-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 2

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 4.0516

PSA 91.26

MR 131.534

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.3424

PM7_Total_Energy_ev -5597.55181

PM7_Electronic_Energy_ev -54588.9191

PM7_Dipole_Debye 2.81599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.495

PM7_LUMO_Energy_ev -0.713

PM7_COSMO_Area_square_ang 446.59

PM7_COSMO_Volue_cubic_ang 586.64

PM7_Electron_Affinity_ev 0.713

PM7_Ionization_Energy_ev 9.495

PM7_Energy_Gap_ev 8.782

PM7_Global_Hardness_ev 4.391

PM7_Global_Softness_ev 0.2277385561375541

PM7_Chemical_Potential_ev -5.104

PM7_Electronigativity_ev 5.104

PM7_Back_Donation_Energy_ev -1.09775

PM7_Electrophilicity_ev 2.966387611022546

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

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

Canonical_SMILES CCOC(=O)[C@H]1C(=NC(=C([C@@H]1c1ccccc1/C=C/C(=O)OC(C)(C)C)C(=O)OCC)C)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/h10-15,21,23H,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/h10-15,21,23H,8-9H2,1-7H3/b15-14+/t21-,23+/m0/s1

AuxInfo 1/0/N:20,19,18,17,21,22,23,25,24,1,2,3,4,11,12,10,9,5,6,15,8,7,16,14,13,26,27,30,29,28,32,31,33/E:(5,6,7)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;s8;s5;w11;s7;s8;s12;s6s7s8;s9;s10;;;;;;s19;s20;s21s22s23;s9d10;d13;d14;d15;s13s24;s14s25;s15s26;s1;s2;s3;s4;s8;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;/rC:2.4144,-2.883,0;2.76,-1.9446,0;1.4298,-3.0585,0;2.1146,-1.1739,0;.7845,-2.2879,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.9383,-2.5952,0;-1.2785,-3.5355,0;-1.7328,-.0038,0;2.5912,.7997,0;-.6342,-4.3003,0;;-2.3856,2.3732,0;1.735,2.0001,0;-4.3301,-.5075,0;4.0455,1.1907,0;.3143,-6.7702,0;.4347,-5.3611,0;-1.0948,-6.6498,0;-3.4648,-.0063,0;4.2182,.2057,0;-.33,-6.0055,0;0,2.0104,0;-1.7313,-1.0038,0;2.9341,1.7391,0;.3503,-4.1247,0;-2.5995,.495,0;3.2333,.0331,0;-.9743,-5.2407,0;2.7354,-3.2663,0;3.2526,-1.8589,0;1.2591,-3.5285,0;2.2875,-.7048,0;1.0376,.0273,0;-1.2605,-2.2128,0;-1.7707,-3.6233,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-4.5808,-.0749,0;-4.7628,-.7582,0;-4.0795,-.9402,0;4.538,1.2771,0;3.553,1.1044,0;3.9592,1.6832,0;-.0681,-7.0924,0;.6966,-6.4481,0;.6364,-7.1526,0;.7569,-5.7435,0;.1126,-4.9788,0;.8171,-5.039,0;-1.417,-6.2674,0;-.7727,-7.0321,0;-1.4772,-6.9719,0;-3.2142,-.4389,0;-3.7155,.4264,0;4.3046,-.2867,0;4.7107,.2921,0;

Duplicates DB09236_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09236_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09236_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09236_t1.sdf

Formula	C₂₆H₃₃NO₆
MW	455.55
InChIKey	BGYJFSXPRMOZJK-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	2
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	4.0516
PSA	91.26
MR	131.534
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.3424
PM7_Total_Energy_ev	-5597.55181
PM7_Electronic_Energy_ev	-54588.9191
PM7_Dipole_Debye	2.81599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.495
PM7_LUMO_Energy_ev	-0.713
PM7_COSMO_Area_square_ang	446.59
PM7_COSMO_Volue_cubic_ang	586.64
PM7_Electron_Affinity_ev	0.713
PM7_Ionization_Energy_ev	9.495
PM7_Energy_Gap_ev	8.782
PM7_Global_Hardness_ev	4.391
PM7_Global_Softness_ev	0.2277385561375541
PM7_Chemical_Potential_ev	-5.104
PM7_Electronigativity_ev	5.104
PM7_Back_Donation_Energy_ev	-1.09775
PM7_Electrophilicity_ev	2.966387611022546
OPENEYE_Name	diethyl (3~{R},4~{S})-4-[2-[(~{E})-3-~{tert}-butoxy-3-oxo-prop-1-enyl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1ccc(c(c1)C=CC(=O)OC(C)(C)C)C2C(=C(N=C(C2C(=O)OCC)C)C)C(=O)OCC
Canonical_SMILES	CCOC(=O)[C@H]1C(=NC(=C([C@@H]1c1ccccc1/C=C/C(=O)OC(C)(C)C)C(=O)OCC)C)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/h10-15,21,23H,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/h10-15,21,23H,8-9H2,1-7H3/b15-14+/t21-,23+/m0/s1
AuxInfo	1/0/N:20,19,18,17,21,22,23,25,24,1,2,3,4,11,12,10,9,5,6,15,8,7,16,14,13,26,27,30,29,28,32,31,33/E:(5,6,7)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;s8;s5;w11;s7;s8;s12;s6s7s8;s9;s10;;;;;;s19;s20;s21s22s23;s9d10;d13;d14;d15;s13s24;s14s25;s15s26;s1;s2;s3;s4;s8;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;/rC:2.4144,-2.883,0;2.76,-1.9446,0;1.4298,-3.0585,0;2.1146,-1.1739,0;.7845,-2.2879,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.9383,-2.5952,0;-1.2785,-3.5355,0;-1.7328,-.0038,0;2.5912,.7997,0;-.6342,-4.3003,0;;-2.3856,2.3732,0;1.735,2.0001,0;-4.3301,-.5075,0;4.0455,1.1907,0;.3143,-6.7702,0;.4347,-5.3611,0;-1.0948,-6.6498,0;-3.4648,-.0063,0;4.2182,.2057,0;-.33,-6.0055,0;0,2.0104,0;-1.7313,-1.0038,0;2.9341,1.7391,0;.3503,-4.1247,0;-2.5995,.495,0;3.2333,.0331,0;-.9743,-5.2407,0;2.7354,-3.2663,0;3.2526,-1.8589,0;1.2591,-3.5285,0;2.2875,-.7048,0;1.0376,.0273,0;-1.2605,-2.2128,0;-1.7707,-3.6233,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-4.5808,-.0749,0;-4.7628,-.7582,0;-4.0795,-.9402,0;4.538,1.2771,0;3.553,1.1044,0;3.9592,1.6832,0;-.0681,-7.0924,0;.6966,-6.4481,0;.6364,-7.1526,0;.7569,-5.7435,0;.1126,-4.9788,0;.8171,-5.039,0;-1.417,-6.2674,0;-.7727,-7.0321,0;-1.4772,-6.9719,0;-3.2142,-.4389,0;-3.7155,.4264,0;4.3046,-.2867,0;4.7107,.2921,0;
Duplicates	DB09236_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09236_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09236_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09236_t1.sdf