CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13746_s0 (11528)

Formula C₁₉H₂₆O₃

MW 302.41

InChIKey ZCVAOQKBXKSDMS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 4.002

PSA 43.37

MR 89.022

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.63726

PM7_Total_Energy_ev -3569.76242

PM7_Electronic_Energy_ev -27466.69897

PM7_Dipole_Debye 5.79872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.453

PM7_LUMO_Energy_ev -0.371

PM7_COSMO_Area_square_ang 355.89

PM7_COSMO_Volue_cubic_ang 417.46

PM7_Electron_Affinity_ev 0.371

PM7_Ionization_Energy_ev 9.453

PM7_Energy_Gap_ev 9.082

PM7_Global_Hardness_ev 4.541

PM7_Global_Softness_ev 0.22021581149526537

PM7_Chemical_Potential_ev -4.912

PM7_Electronigativity_ev 4.912

PM7_Back_Donation_Energy_ev -1.13525

PM7_Electrophilicity_ev 2.6566553622550098

OPENEYE_Name [(1~{S})-3-allyl-2-methyl-4-oxo-cyclopent-2-en-1-yl] (1~{S},3~{S})-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate

SMILES C1(=C(C(CC1=O)OC(=O)C2C(C2(C)C)C=C(C)C)C)CC=C

Canonical_SMILES C=CCC1=C(C)[C@H](CC1=O)OC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C

InChI 1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3

InChI_3D 1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16-,17+/m0/s1

AuxInfo 1/0/N:4,15,16,14,17,18,6,19,5,9,7,2,1,11,3,10,12,8,13,20,21,22/E:(2,3)(5,6)/rA:48cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;;s3;s2s9;s5;s8s11;s11s12;s2;s7;s7;s13;s13;s1s6;d3;d8;s8s10;s4;s4;s5;s6;s9;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;-.3065,.9519,0;1.0014,0,0;-2.1721,-1.5106,0;-2.8947,5.8053,0;-1.1777,-1.6165,0;-3.5662,6.5462,0;-.3661,3.7923,0;1.3131,.9519,0;.5007,1.5426,0;-1.9172,6.0164,0;-1.5399,5.0903,0;-.9245,5.8809,0;-1.2577,1.2606,0;-3.2603,7.4983,0;-4.5437,6.3352,0;-.6186,6.8329,0;-.0404,5.4136,0;-.5889,-.8082,0;1.5883,-.8097,0;.6116,4.0023,0;-.6731,2.8406,0;-2.4665,-1.9147,0;-2.3749,-1.0536,0;-3.0476,5.3292,0;-.975,-2.0735,0;1.5635,1.3847,0;1.7695,.7478,0;.8349,1.9145,0;-1.9364,6.516,0;-1.9633,4.8242,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-2.7842,7.3453,0;-3.7363,7.6513,0;-3.1073,7.9743,0;-4.6492,6.8239,0;-4.4381,5.8464,0;-5.0324,6.2296,0;-1.0946,6.9859,0;-.1426,6.68,0;-.4656,7.3089,0;.1932,5.8557,0;-.274,4.9716,0;.4017,5.18,0;-.1847,-1.1027,0;-.993,-.5138,0;

Duplicates DB13746_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13746_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13746_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13746_s0.sdf

Formula	C₁₉H₂₆O₃
MW	302.41
InChIKey	ZCVAOQKBXKSDMS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	4.002
PSA	43.37
MR	89.022
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.63726
PM7_Total_Energy_ev	-3569.76242
PM7_Electronic_Energy_ev	-27466.69897
PM7_Dipole_Debye	5.79872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.453
PM7_LUMO_Energy_ev	-0.371
PM7_COSMO_Area_square_ang	355.89
PM7_COSMO_Volue_cubic_ang	417.46
PM7_Electron_Affinity_ev	0.371
PM7_Ionization_Energy_ev	9.453
PM7_Energy_Gap_ev	9.082
PM7_Global_Hardness_ev	4.541
PM7_Global_Softness_ev	0.22021581149526537
PM7_Chemical_Potential_ev	-4.912
PM7_Electronigativity_ev	4.912
PM7_Back_Donation_Energy_ev	-1.13525
PM7_Electrophilicity_ev	2.6566553622550098
OPENEYE_Name	[(1~{S})-3-allyl-2-methyl-4-oxo-cyclopent-2-en-1-yl] (1~{S},3~{S})-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate
SMILES	C1(=C(C(CC1=O)OC(=O)C2C(C2(C)C)C=C(C)C)C)CC=C
Canonical_SMILES	C=CCC1=C(C)[C@H](CC1=O)OC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C
InChI	1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3
InChI_3D	1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16-,17+/m0/s1
AuxInfo	1/0/N:4,15,16,14,17,18,6,19,5,9,7,2,1,11,3,10,12,8,13,20,21,22/E:(2,3)(5,6)/rA:48cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;;s3;s2s9;s5;s8s11;s11s12;s2;s7;s7;s13;s13;s1s6;d3;d8;s8s10;s4;s4;s5;s6;s9;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;-.3065,.9519,0;1.0014,0,0;-2.1721,-1.5106,0;-2.8947,5.8053,0;-1.1777,-1.6165,0;-3.5662,6.5462,0;-.3661,3.7923,0;1.3131,.9519,0;.5007,1.5426,0;-1.9172,6.0164,0;-1.5399,5.0903,0;-.9245,5.8809,0;-1.2577,1.2606,0;-3.2603,7.4983,0;-4.5437,6.3352,0;-.6186,6.8329,0;-.0404,5.4136,0;-.5889,-.8082,0;1.5883,-.8097,0;.6116,4.0023,0;-.6731,2.8406,0;-2.4665,-1.9147,0;-2.3749,-1.0536,0;-3.0476,5.3292,0;-.975,-2.0735,0;1.5635,1.3847,0;1.7695,.7478,0;.8349,1.9145,0;-1.9364,6.516,0;-1.9633,4.8242,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-2.7842,7.3453,0;-3.7363,7.6513,0;-3.1073,7.9743,0;-4.6492,6.8239,0;-4.4381,5.8464,0;-5.0324,6.2296,0;-1.0946,6.9859,0;-.1426,6.68,0;-.4656,7.3089,0;.1932,5.8557,0;-.274,4.9716,0;.4017,5.18,0;-.1847,-1.1027,0;-.993,-.5138,0;
Duplicates	DB13746_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13746_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13746_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13746_s0.sdf