CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01252 (1476)

Formula C₁₉H₂₅NO₃

MW 315.41

InChIKey WPGGHFDDFPHPOB-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 2.9065

PSA 57.61

MR 93.6468

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.64334

PM7_Total_Energy_ev -3744.61811

PM7_Electronic_Energy_ev -29209.32163

PM7_Dipole_Debye 4.62815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.29

PM7_LUMO_Energy_ev 0.374

PM7_COSMO_Area_square_ang 344.85

PM7_COSMO_Volue_cubic_ang 398.12

PM7_Electron_Affinity_ev -0.374

PM7_Ionization_Energy_ev 9.29

PM7_Energy_Gap_ev 9.664

PM7_Global_Hardness_ev 4.832

PM7_Global_Softness_ev 0.20695364238410596

PM7_Chemical_Potential_ev -4.458

PM7_Electronigativity_ev 4.458

PM7_Back_Donation_Energy_ev -1.208

PM7_Electrophilicity_ev 2.0564739238410596

OPENEYE_Name (2~{S})-4-[(3~{a}~{S},7~{a}~{R})-1,3,3~{a},4,5,6,7,7~{a}-octahydroisoindol-2-yl]-2-benzyl-4-oxo-butanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)CC(=O)N2CC3CCCCC3C2

Canonical_SMILES O=C(N1C[C@@H]2[C@H](C1)CCCC2)C[C@@H](C(=O)O)Cc1ccccc1

InChI 1/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)/f/h22H

InChI_3D 1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)/t15-,16+,17-/m0/s1

AuxInfo 1/1/N:1,2,3,9,10,4,5,11,12,17,18,13,14,6,15,16,19,7,8,20,21,22,23/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)(22,23)/F:1,2,3,9,10,4,5,11,12,17,18,13,14,6,15,16,19,7,8,20,21,23,22/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)/rA:48cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;;;s11s13;s12s14s15;s6;s7;s8s17s18;s7s13s14;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s23;/rC:7.2913,-5.7085,0;6.2913,-5.7115,0;7.7938,-4.8439,0;5.7886,-4.841,0;7.2911,-3.9734,0;6.286,-3.9675,0;4.2858,-.5035,0;6.1519,-1.7355,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,0,0;1.736,-1.0071,0;5.786,-3.1015,0;4.7859,-1.3695,0;5.2859,-2.2355,0;3.2858,-.5036,0;4.7857,.3625,0;7.018,-2.2354,0;6.1518,-.7355,0;7.5413,-6.1415,0;6.0419,-6.1449,0;8.2938,-4.8446,0;5.2886,-4.8425,0;7.5424,-3.5411,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;1.3023,-.2487,0;2.1405,-.7132,0;5.353,-3.3516,0;6.2189,-2.8515,0;5.2188,-1.1195,0;4.3529,-1.6196,0;4.8529,-2.4856,0;6.5848,-.4855,0;

Duplicates DB01252

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01252.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01252.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01252.sdf

Formula	C₁₉H₂₅NO₃
MW	315.41
InChIKey	WPGGHFDDFPHPOB-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	2.9065
PSA	57.61
MR	93.6468
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.64334
PM7_Total_Energy_ev	-3744.61811
PM7_Electronic_Energy_ev	-29209.32163
PM7_Dipole_Debye	4.62815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.29
PM7_LUMO_Energy_ev	0.374
PM7_COSMO_Area_square_ang	344.85
PM7_COSMO_Volue_cubic_ang	398.12
PM7_Electron_Affinity_ev	-0.374
PM7_Ionization_Energy_ev	9.29
PM7_Energy_Gap_ev	9.664
PM7_Global_Hardness_ev	4.832
PM7_Global_Softness_ev	0.20695364238410596
PM7_Chemical_Potential_ev	-4.458
PM7_Electronigativity_ev	4.458
PM7_Back_Donation_Energy_ev	-1.208
PM7_Electrophilicity_ev	2.0564739238410596
OPENEYE_Name	(2~{S})-4-[(3~{a}~{S},7~{a}~{R})-1,3,3~{a},4,5,6,7,7~{a}-octahydroisoindol-2-yl]-2-benzyl-4-oxo-butanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)CC(=O)N2CC3CCCCC3C2
Canonical_SMILES	O=C(N1C[C@@H]2[C@H](C1)CCCC2)C[C@@H](C(=O)O)Cc1ccccc1
InChI	1/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)/f/h22H
InChI_3D	1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)/t15-,16+,17-/m0/s1
AuxInfo	1/1/N:1,2,3,9,10,4,5,11,12,17,18,13,14,6,15,16,19,7,8,20,21,22,23/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)(22,23)/F:1,2,3,9,10,4,5,11,12,17,18,13,14,6,15,16,19,7,8,20,21,23,22/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)/rA:48cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;;;s11s13;s12s14s15;s6;s7;s8s17s18;s7s13s14;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s23;/rC:7.2913,-5.7085,0;6.2913,-5.7115,0;7.7938,-4.8439,0;5.7886,-4.841,0;7.2911,-3.9734,0;6.286,-3.9675,0;4.2858,-.5035,0;6.1519,-1.7355,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,0,0;1.736,-1.0071,0;5.786,-3.1015,0;4.7859,-1.3695,0;5.2859,-2.2355,0;3.2858,-.5036,0;4.7857,.3625,0;7.018,-2.2354,0;6.1518,-.7355,0;7.5413,-6.1415,0;6.0419,-6.1449,0;8.2938,-4.8446,0;5.2886,-4.8425,0;7.5424,-3.5411,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;1.3023,-.2487,0;2.1405,-.7132,0;5.353,-3.3516,0;6.2189,-2.8515,0;5.2188,-1.1195,0;4.3529,-1.6196,0;4.8529,-2.4856,0;6.5848,-.4855,0;
Duplicates	DB01252
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01252.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01252.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01252.sdf