CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13752_s0 (11534)

Formula C₁₉H₂₅NO₄

MW 331.41

InChIKey CXBMCYHAMVGWJQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 2.9028

PSA 63.68

MR 94.393

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.58555

PM7_Total_Energy_ev -4038.16958

PM7_Electronic_Energy_ev -31416.47777

PM7_Dipole_Debye 4.26434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.322

PM7_LUMO_Energy_ev -1.343

PM7_COSMO_Area_square_ang 365.26

PM7_COSMO_Volue_cubic_ang 423.2

PM7_Electron_Affinity_ev 1.343

PM7_Ionization_Energy_ev 9.322

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -5.3325

PM7_Electronigativity_ev 5.3325

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 3.563799504950495

OPENEYE_Name (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1~{S},3~{S})-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate

SMILES C12=C(C(=O)N(C1=O)COC(=O)C3C(C3(C)C)C=C(C)C)CCCC2

Canonical_SMILES O=C([C@H]1[C@@H](C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2

InChI 1/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3

InChI_3D 1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3/t14-,15+/m0/s1

AuxInfo 1/0/N:15,16,17,18,10,11,8,9,5,19,6,1,2,12,13,3,4,7,14,20,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(21,22)/rA:49cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s1;s2;s8;s9s10;s5;s7s12;s12s13;s6;s6;s14;s14;;s3s4s19;d3;d4;d7;s7s19;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;2.6938,-1.3184,0;8.9747,.888,0;9.9747,.8891,0;5.7857,.3626,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;8.4757,.0214,0;7.5357,.3627,0;7.7094,-.624,0;10.4737,1.7557,0;10.4757,.0237,0;8.5862,-2.1386,0;6.7699,-.9665,0;4.2858,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;5.2857,1.2286,0;5.2858,-.5035,0;8.7242,1.3207,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;8.8592,-.2994,0;7.6224,.8551,0;10.0404,2.0052,0;10.907,1.5062,0;10.7232,2.189,0;10.9084,.2742,0;10.043,-.2268,0;10.7262,-.4091,0;9.0189,-1.8881,0;8.1534,-2.3891,0;8.8367,-2.5713,0;6.9411,-1.4362,0;6.5987,-.4967,0;6.3001,-1.1377,0;4.2858,-.0035,0;4.2858,-1.0035,0;

Duplicates DB13752_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13752_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13752_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13752_s0.sdf

Formula	C₁₉H₂₅NO₄
MW	331.41
InChIKey	CXBMCYHAMVGWJQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	2.9028
PSA	63.68
MR	94.393
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.58555
PM7_Total_Energy_ev	-4038.16958
PM7_Electronic_Energy_ev	-31416.47777
PM7_Dipole_Debye	4.26434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.322
PM7_LUMO_Energy_ev	-1.343
PM7_COSMO_Area_square_ang	365.26
PM7_COSMO_Volue_cubic_ang	423.2
PM7_Electron_Affinity_ev	1.343
PM7_Ionization_Energy_ev	9.322
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-5.3325
PM7_Electronigativity_ev	5.3325
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	3.563799504950495
OPENEYE_Name	(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1~{S},3~{S})-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate
SMILES	C12=C(C(=O)N(C1=O)COC(=O)C3C(C3(C)C)C=C(C)C)CCCC2
Canonical_SMILES	O=C([C@H]1[C@@H](C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2
InChI	1/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3
InChI_3D	1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3/t14-,15+/m0/s1
AuxInfo	1/0/N:15,16,17,18,10,11,8,9,5,19,6,1,2,12,13,3,4,7,14,20,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(21,22)/rA:49cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s1;s2;s8;s9s10;s5;s7s12;s12s13;s6;s6;s14;s14;;s3s4s19;d3;d4;d7;s7s19;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;2.6938,-1.3184,0;8.9747,.888,0;9.9747,.8891,0;5.7857,.3626,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;8.4757,.0214,0;7.5357,.3627,0;7.7094,-.624,0;10.4737,1.7557,0;10.4757,.0237,0;8.5862,-2.1386,0;6.7699,-.9665,0;4.2858,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;5.2857,1.2286,0;5.2858,-.5035,0;8.7242,1.3207,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;8.8592,-.2994,0;7.6224,.8551,0;10.0404,2.0052,0;10.907,1.5062,0;10.7232,2.189,0;10.9084,.2742,0;10.043,-.2268,0;10.7262,-.4091,0;9.0189,-1.8881,0;8.1534,-2.3891,0;8.8367,-2.5713,0;6.9411,-1.4362,0;6.5987,-.4967,0;6.3001,-1.1377,0;4.2858,-.0035,0;4.2858,-1.0035,0;
Duplicates	DB13752_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13752_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13752_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13752_s0.sdf