CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39113 (12652)

Formula C₂₁H₃₀O₃

MW 330.47

InChIKey NZKIRHFOLVYKFT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 5

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 3.16

logP 4.7822

PSA 43.37

MR 98.636

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.32561

PM7_Total_Energy_ev -3869.82159

PM7_Electronic_Energy_ev -31272.17107

PM7_Dipole_Debye 3.9915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.419

PM7_LUMO_Energy_ev -0.33

PM7_COSMO_Area_square_ang 393.12

PM7_COSMO_Volue_cubic_ang 457.91

PM7_Electron_Affinity_ev 0.33

PM7_Ionization_Energy_ev 9.419

PM7_Energy_Gap_ev 9.089

PM7_Global_Hardness_ev 4.5445

PM7_Global_Softness_ev 0.22004620970403785

PM7_Chemical_Potential_ev -4.8745

PM7_Electronigativity_ev 4.8745

PM7_Back_Donation_Energy_ev -1.136125

PM7_Electrophilicity_ev 2.6142315161183847

OPENEYE_Name [(1~{S})-2-methyl-4-oxo-3-[(~{Z})-pent-2-enyl]cyclopent-2-en-1-yl] (1~{R},3~{R})-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=CCC

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

InChI 1/C21H30O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h8-9,11,16,18-19H,7,10,12H2,1-6H3

InChI_3D 1S/C21H30O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-/t16-,18+,19+/m1/s1

AuxInfo 1/0/N:19,15,16,14,17,18,21,6,5,20,4,9,7,2,1,11,3,10,12,8,13,22,23,24/E:(2,3)(5,6)/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w5;d4;;s3;s2s9;s4;s8s11;s11s12;s2;s7;s7;s13;s13;;s1s5;s6s19;d3;d8;s8s10;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;s19;s20;s20;s21;s21;/rC:;-.3065,.9519,0;1.0014,0,0;-2.8947,5.8053,0;-1.1777,-1.6165,0;-2.1721,-1.5106,0;-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;-3.3498,-3.1271,0;-.5889,-.8082,0;-2.761,-2.3189,0;1.5883,-.8097,0;.6116,4.0023,0;-.6731,2.8406,0;-3.0476,5.3292,0;-.975,-2.0735,0;-2.3749,-1.0536,0;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;-2.9457,-3.4215,0;-3.7539,-2.8327,0;-3.6442,-3.5312,0;-.1847,-1.1027,0;-.993,-.5138,0;-2.3568,-2.6133,0;-3.1651,-2.0244,0;

Duplicates ChEBI39113

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39113.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39113.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39113.sdf

Formula	C₂₁H₃₀O₃
MW	330.47
InChIKey	NZKIRHFOLVYKFT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	5
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	3.16
logP	4.7822
PSA	43.37
MR	98.636
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.32561
PM7_Total_Energy_ev	-3869.82159
PM7_Electronic_Energy_ev	-31272.17107
PM7_Dipole_Debye	3.9915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.419
PM7_LUMO_Energy_ev	-0.33
PM7_COSMO_Area_square_ang	393.12
PM7_COSMO_Volue_cubic_ang	457.91
PM7_Electron_Affinity_ev	0.33
PM7_Ionization_Energy_ev	9.419
PM7_Energy_Gap_ev	9.089
PM7_Global_Hardness_ev	4.5445
PM7_Global_Softness_ev	0.22004620970403785
PM7_Chemical_Potential_ev	-4.8745
PM7_Electronigativity_ev	4.8745
PM7_Back_Donation_Energy_ev	-1.136125
PM7_Electrophilicity_ev	2.6142315161183847
OPENEYE_Name	[(1~{S})-2-methyl-4-oxo-3-[(~{Z})-pent-2-enyl]cyclopent-2-en-1-yl] (1~{R},3~{R})-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=CCC
Canonical_SMILES	CC/C=CCC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(C)C
InChI	1/C21H30O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h8-9,11,16,18-19H,7,10,12H2,1-6H3
InChI_3D	1S/C21H30O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-/t16-,18+,19+/m1/s1
AuxInfo	1/0/N:19,15,16,14,17,18,21,6,5,20,4,9,7,2,1,11,3,10,12,8,13,22,23,24/E:(2,3)(5,6)/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w5;d4;;s3;s2s9;s4;s8s11;s11s12;s2;s7;s7;s13;s13;;s1s5;s6s19;d3;d8;s8s10;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;s19;s20;s20;s21;s21;/rC:;-.3065,.9519,0;1.0014,0,0;-2.8947,5.8053,0;-1.1777,-1.6165,0;-2.1721,-1.5106,0;-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;-3.3498,-3.1271,0;-.5889,-.8082,0;-2.761,-2.3189,0;1.5883,-.8097,0;.6116,4.0023,0;-.6731,2.8406,0;-3.0476,5.3292,0;-.975,-2.0735,0;-2.3749,-1.0536,0;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;-2.9457,-3.4215,0;-3.7539,-2.8327,0;-3.6442,-3.5312,0;-.1847,-1.1027,0;-.993,-.5138,0;-2.3568,-2.6133,0;-3.1651,-2.0244,0;
Duplicates	ChEBI39113
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39113.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39113.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39113.sdf