CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09240_t0 (8899)

Formula C₂₅H₃₄N₂O₈

MW 490.55

InChIKey VZWXXKDFACOXNT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 15

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 4.5126

PSA 132.75

MR 133.57

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.19192

PM7_Total_Energy_ev -6261.62537

PM7_Electronic_Energy_ev -62316.91203

PM7_Dipole_Debye 4.05475

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -0.812

PM7_COSMO_Area_square_ang 455.61

PM7_COSMO_Volue_cubic_ang 615.74

PM7_Electron_Affinity_ev 0.812

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 7.894

PM7_Global_Hardness_ev 3.947

PM7_Global_Softness_ev 0.25335697998479856

PM7_Chemical_Potential_ev -4.759

PM7_Electronigativity_ev 4.759

PM7_Back_Donation_Energy_ev -0.98675

PM7_Electrophilicity_ev 2.8690247023055484

OPENEYE_Name bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

SMILES c1cc(cc(c1)[N+](=O)[O-])C2C(=C(NC(=C2C(=O)OCCOCCC)C)C)C(=O)OCCOCCC

Canonical_SMILES CCCOCCOC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)[N](=O)O)C(=O)OCCOCCC)C

InChI 1/C25H34N2O8/c1-5-10-32-12-14-34-24(28)21-17(3)26-18(4)22(25(29)35-15-13-33-11-6-2)23(21)19-8-7-9-20(16-19)27(30)31/h7-9,16,23,26H,5-6,10-15H2,1-4H3

InChI_3D 1S/C25H35N2O8/c1-5-10-32-12-14-34-24(28)21-17(3)26-18(4)22(25(29)35-15-13-33-11-6-2)23(21)19-8-7-9-20(16-19)27(30)31/h7-9,16,23,26H,5-6,10-15H2,1-4H3,(H,30,31)

AuxInfo 1/0/N:16,17,14,15,18,19,1,2,3,20,21,24,25,22,23,4,9,10,5,6,7,8,13,11,12,26,27,29,30,28,31,34,35,32,33/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)(17,18)(21,22)(24,25)(28,29)(30,31)(32,33)(34,35)/CRV:27.5/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;d7;d8;s7;s8;s5s7s8;s9;s10;;;s16;s17;s18;s19;;;s22;s23;s9s10;s6;s27;d11;d12;d27;s11s22;s12s23;s20s24;s21s25;s1;s2;s3;s4;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;1.4222,-3.0599,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;;-2.3856,2.3732,0;1.735,2.0001,0;-6.9231,-4.0113,0;7.7913,-2.5125,0;-6.0578,-3.51,0;6.926,-2.0113,0;-5.1925,-3.0088,0;6.0607,-1.51,0;-2.5966,-1.505,0;3.4648,-.0063,0;-3.4619,-2.0063,0;4.3301,-.5075,0;0,2.0104,0;1.0806,-3.9997,0;1.7237,-4.7655,0;-2.5995,.495,0;1.7313,-1.0038,0;.0959,-4.1739,0;-1.7313,-1.0038,0;2.5995,.495,0;-4.3272,-2.5075,0;5.1954,-1.0088,0;3.2465,-1.8465,0;2.2796,-.7005,0;2.7336,-3.2609,0;.2876,-2.372,0;-.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;-7.1738,-3.5786,0;-6.6725,-4.4439,0;-7.3558,-4.2619,0;8.042,-2.0799,0;7.5407,-2.9452,0;8.224,-2.7632,0;-5.8072,-3.9427,0;-6.3085,-3.0774,0;6.6754,-2.4439,0;7.1767,-1.5786,0;-4.9419,-3.4414,0;-5.4432,-2.5761,0;5.8101,-1.9427,0;6.3114,-1.0774,0;-2.8473,-1.0724,0;-2.346,-1.9377,0;3.2142,-.4389,0;3.7155,.4264,0;-3.2113,-2.4389,0;-3.7126,-1.5736,0;4.5808,-.0749,0;4.0795,-.9402,0;0,2.5104,0;

Duplicates DB09240_t0;DB09240_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09240_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09240_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09240_t0.sdf

Formula	C₂₅H₃₄N₂O₈
MW	490.55
InChIKey	VZWXXKDFACOXNT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	15
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	4.5126
PSA	132.75
MR	133.57
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.19192
PM7_Total_Energy_ev	-6261.62537
PM7_Electronic_Energy_ev	-62316.91203
PM7_Dipole_Debye	4.05475
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-0.812
PM7_COSMO_Area_square_ang	455.61
PM7_COSMO_Volue_cubic_ang	615.74
PM7_Electron_Affinity_ev	0.812
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	7.894
PM7_Global_Hardness_ev	3.947
PM7_Global_Softness_ev	0.25335697998479856
PM7_Chemical_Potential_ev	-4.759
PM7_Electronigativity_ev	4.759
PM7_Back_Donation_Energy_ev	-0.98675
PM7_Electrophilicity_ev	2.8690247023055484
OPENEYE_Name	bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1cc(cc(c1)[N+](=O)[O-])C2C(=C(NC(=C2C(=O)OCCOCCC)C)C)C(=O)OCCOCCC
Canonical_SMILES	CCCOCCOC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)[N](=O)O)C(=O)OCCOCCC)C
InChI	1/C25H34N2O8/c1-5-10-32-12-14-34-24(28)21-17(3)26-18(4)22(25(29)35-15-13-33-11-6-2)23(21)19-8-7-9-20(16-19)27(30)31/h7-9,16,23,26H,5-6,10-15H2,1-4H3
InChI_3D	1S/C25H35N2O8/c1-5-10-32-12-14-34-24(28)21-17(3)26-18(4)22(25(29)35-15-13-33-11-6-2)23(21)19-8-7-9-20(16-19)27(30)31/h7-9,16,23,26H,5-6,10-15H2,1-4H3,(H,30,31)
AuxInfo	1/0/N:16,17,14,15,18,19,1,2,3,20,21,24,25,22,23,4,9,10,5,6,7,8,13,11,12,26,27,29,30,28,31,34,35,32,33/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)(17,18)(21,22)(24,25)(28,29)(30,31)(32,33)(34,35)/CRV:27.5/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;d7;d8;s7;s8;s5s7s8;s9;s10;;;s16;s17;s18;s19;;;s22;s23;s9s10;s6;s27;d11;d12;d27;s11s22;s12s23;s20s24;s21s25;s1;s2;s3;s4;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;1.4222,-3.0599,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;;-2.3856,2.3732,0;1.735,2.0001,0;-6.9231,-4.0113,0;7.7913,-2.5125,0;-6.0578,-3.51,0;6.926,-2.0113,0;-5.1925,-3.0088,0;6.0607,-1.51,0;-2.5966,-1.505,0;3.4648,-.0063,0;-3.4619,-2.0063,0;4.3301,-.5075,0;0,2.0104,0;1.0806,-3.9997,0;1.7237,-4.7655,0;-2.5995,.495,0;1.7313,-1.0038,0;.0959,-4.1739,0;-1.7313,-1.0038,0;2.5995,.495,0;-4.3272,-2.5075,0;5.1954,-1.0088,0;3.2465,-1.8465,0;2.2796,-.7005,0;2.7336,-3.2609,0;.2876,-2.372,0;-.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;-7.1738,-3.5786,0;-6.6725,-4.4439,0;-7.3558,-4.2619,0;8.042,-2.0799,0;7.5407,-2.9452,0;8.224,-2.7632,0;-5.8072,-3.9427,0;-6.3085,-3.0774,0;6.6754,-2.4439,0;7.1767,-1.5786,0;-4.9419,-3.4414,0;-5.4432,-2.5761,0;5.8101,-1.9427,0;6.3114,-1.0774,0;-2.8473,-1.0724,0;-2.346,-1.9377,0;3.2142,-.4389,0;3.7155,.4264,0;-3.2113,-2.4389,0;-3.7126,-1.5736,0;4.5808,-.0749,0;4.0795,-.9402,0;0,2.5104,0;
Duplicates	DB09240_t0;DB09240_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09240_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09240_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09240_t0.sdf