CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08109_p7_t0 (7657)

Formula C₁₇H₂₇NO₄

MW 309.4

InChIKey WRBRCIHZCYLBFW-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.35

logP 3.0504

PSA 80.21

MR 89.8672

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.47293

PM7_Total_Energy_ev -3819.01738

PM7_Electronic_Energy_ev -30241.5013

PM7_Dipole_Debye 12.01475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.162

PM7_LUMO_Energy_ev -0.47

PM7_COSMO_Area_square_ang 343.92

PM7_COSMO_Volue_cubic_ang 397.54

PM7_Electron_Affinity_ev 0.47

PM7_Ionization_Energy_ev 9.162

PM7_Energy_Gap_ev 8.692

PM7_Global_Hardness_ev 4.346

PM7_Global_Softness_ev 0.2300966405890474

PM7_Chemical_Potential_ev -4.816

PM7_Electronigativity_ev 4.816

PM7_Back_Donation_Energy_ev -1.0865

PM7_Electrophilicity_ev 2.6684141739530602

OPENEYE_Name (3~{S},3~{a}~{R},7~{R})-7-butoxy-3-[(1~{R})-1-formylpropyl]-3,3~{a},4,5,6,7-hexahydro-2~{H}-isoindol-2-ium-1-carboxylate

SMILES C1(=C2C(CCCC2OCCCC)C([NH2+]1)C(C=O)CC)C(=O)[O-]

Canonical_SMILES CCCCO[C@@H]1CCC[C@@H]2C1=C([NH2+][C@@H]2[C@H](C=O)CC)C(=O)O

InChI 1/C17H27NO4/c1-3-5-9-22-13-8-6-7-12-14(13)16(17(20)21)18-15(12)11(4-2)10-19/h10-13,15,18H,3-9H2,1-2H3,(H,20,21)/f/h18H

InChI_3D 1S/C17H27NO4/c1-3-5-9-22-13-8-6-7-12-14(13)16(17(20)21)18-15(12)11(4-2)10-19/h10-13,15,18H,3-9H2,1-2H3,(H,20,21)/p+1/t11-,12+,13+,15+/m0/s1

AuxInfo 1/1/N:11,12,13,14,15,5,6,7,16,3,17,8,9,2,10,1,4,18,19,20,21,22/E:(20,21)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;s5;s2s6;s2s7;s8;;;s11;s12;s13;s15;s3s10s14;s1s10;d3;d4;s4;s9s16;s3;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;/rC:2.6938,-1.3184,0;1.736,-1.0071,0;2.8957,2.3164,0;3.0028,-2.2695,0;;.868,.5079,0;0,-1.0058,0;1.736,0,0;.868,-1.5037,0;2.6938,.311,0;-2.3438,-5.3357,0;1.1688,3.7369,0;-1.7014,-4.5693,0;1.5755,2.8233,0;-1.0591,-3.8029,0;-.4167,-3.0365,0;1.9822,1.9098,0;3.2858,-.5036,0;3.7047,1.7286,0;2.3336,-3.0126,0;3.9809,-2.4774,0;.2256,-2.2701,0;2.948,2.8137,0;-.4922,-.0878,0;-.1728,.4692,0;.5459,.8903,0;1.1901,.8903,0;-.1701,-1.476,0;-.4925,-.9194,0;1.3023,-.2487,0;1.1887,-1.8873,0;3.1268,.561,0;-2.727,-5.0145,0;-1.9606,-5.6569,0;-2.665,-5.7189,0;.7121,3.5336,0;1.6256,3.9403,0;.9655,4.1937,0;-2.0846,-4.2481,0;-1.3182,-4.8905,0;1.1187,2.62,0;2.0323,3.0267,0;-1.4423,-3.4817,0;-.6759,-4.1241,0;-.7999,-2.7153,0;-.0335,-3.3577,0;1.5254,1.7064,0;3.6573,-.169,0;3.6574,-.8382,0;

Duplicates DB08109_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08109_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08109_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08109_p7_t0.sdf

Formula	C₁₇H₂₇NO₄
MW	309.4
InChIKey	WRBRCIHZCYLBFW-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.35
logP	3.0504
PSA	80.21
MR	89.8672
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.47293
PM7_Total_Energy_ev	-3819.01738
PM7_Electronic_Energy_ev	-30241.5013
PM7_Dipole_Debye	12.01475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.162
PM7_LUMO_Energy_ev	-0.47
PM7_COSMO_Area_square_ang	343.92
PM7_COSMO_Volue_cubic_ang	397.54
PM7_Electron_Affinity_ev	0.47
PM7_Ionization_Energy_ev	9.162
PM7_Energy_Gap_ev	8.692
PM7_Global_Hardness_ev	4.346
PM7_Global_Softness_ev	0.2300966405890474
PM7_Chemical_Potential_ev	-4.816
PM7_Electronigativity_ev	4.816
PM7_Back_Donation_Energy_ev	-1.0865
PM7_Electrophilicity_ev	2.6684141739530602
OPENEYE_Name	(3~{S},3~{a}~{R},7~{R})-7-butoxy-3-[(1~{R})-1-formylpropyl]-3,3~{a},4,5,6,7-hexahydro-2~{H}-isoindol-2-ium-1-carboxylate
SMILES	C1(=C2C(CCCC2OCCCC)C([NH2+]1)C(C=O)CC)C(=O)[O-]
Canonical_SMILES	CCCCO[C@@H]1CCC[C@@H]2C1=C([NH2+][C@@H]2[C@H](C=O)CC)C(=O)O
InChI	1/C17H27NO4/c1-3-5-9-22-13-8-6-7-12-14(13)16(17(20)21)18-15(12)11(4-2)10-19/h10-13,15,18H,3-9H2,1-2H3,(H,20,21)/f/h18H
InChI_3D	1S/C17H27NO4/c1-3-5-9-22-13-8-6-7-12-14(13)16(17(20)21)18-15(12)11(4-2)10-19/h10-13,15,18H,3-9H2,1-2H3,(H,20,21)/p+1/t11-,12+,13+,15+/m0/s1
AuxInfo	1/1/N:11,12,13,14,15,5,6,7,16,3,17,8,9,2,10,1,4,18,19,20,21,22/E:(20,21)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;s5;s2s6;s2s7;s8;;;s11;s12;s13;s15;s3s10s14;s1s10;d3;d4;s4;s9s16;s3;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;/rC:2.6938,-1.3184,0;1.736,-1.0071,0;2.8957,2.3164,0;3.0028,-2.2695,0;;.868,.5079,0;0,-1.0058,0;1.736,0,0;.868,-1.5037,0;2.6938,.311,0;-2.3438,-5.3357,0;1.1688,3.7369,0;-1.7014,-4.5693,0;1.5755,2.8233,0;-1.0591,-3.8029,0;-.4167,-3.0365,0;1.9822,1.9098,0;3.2858,-.5036,0;3.7047,1.7286,0;2.3336,-3.0126,0;3.9809,-2.4774,0;.2256,-2.2701,0;2.948,2.8137,0;-.4922,-.0878,0;-.1728,.4692,0;.5459,.8903,0;1.1901,.8903,0;-.1701,-1.476,0;-.4925,-.9194,0;1.3023,-.2487,0;1.1887,-1.8873,0;3.1268,.561,0;-2.727,-5.0145,0;-1.9606,-5.6569,0;-2.665,-5.7189,0;.7121,3.5336,0;1.6256,3.9403,0;.9655,4.1937,0;-2.0846,-4.2481,0;-1.3182,-4.8905,0;1.1187,2.62,0;2.0323,3.0267,0;-1.4423,-3.4817,0;-.6759,-4.1241,0;-.7999,-2.7153,0;-.0335,-3.3577,0;1.5254,1.7064,0;3.6573,-.169,0;3.6574,-.8382,0;
Duplicates	DB08109_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08109_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08109_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08109_p7_t0.sdf