CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193435 (106777)

Formula C₂₀H₃₀O₃

MW 318.46

InChIKey UDKRLAJJSYRYRU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 3.6943

PSA 54.37

MR 92.2198

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.66207

PM7_Total_Energy_ev -3747.30086

PM7_Electronic_Energy_ev -33143.52677

PM7_Dipole_Debye 4.78749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.719

PM7_LUMO_Energy_ev -0.593

PM7_COSMO_Area_square_ang 319.76

PM7_COSMO_Volue_cubic_ang 410.68

PM7_Electron_Affinity_ev 0.593

PM7_Ionization_Energy_ev 9.719

PM7_Energy_Gap_ev 9.126

PM7_Global_Hardness_ev 4.563

PM7_Global_Softness_ev 0.21915406530791146

PM7_Chemical_Potential_ev -5.156

PM7_Electronigativity_ev 5.156

PM7_Back_Donation_Energy_ev -1.14075

PM7_Electrophilicity_ev 2.9130326539557307

OPENEYE_Name (4~{a}~{S},6~{a}~{S},7~{S},11~{a}~{R},11~{b}~{S})-7-hydroxy-4,4,11~{b}-trimethyl-1,2,3,4~{a},5,6,7,8,11,11~{a}-decahydrocyclohepta[a]naphthalene-6~{a},9-dicarbaldehyde

SMILES C1=C(CC(C2(CCC3C(C2C1)(CCCC3(C)C)C)C=O)O)C=O

Canonical_SMILES O=CC1=CC[C@H]2[C@@]([C@H](C1)O)(C=O)CC[C@@H]1[C@]2(C)CCCC1(C)C

InChI 1/C20H30O3/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,12-13,15-17,23H,4,6-11H2,1-3H3

InChI_3D 1S/C20H30O3/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,12-13,15-17,23H,4,6-11H2,1-3H3/t15-,16+,17-,19-,20-/m0/s1

AuxInfo 1/0/N:19,20,18,7,1,5,8,11,10,9,6,3,4,2,13,12,14,17,16,15,21,22,23/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;s2;;;s8;s7;s7;s5;s8;s6;s4s9s12s14;s10s12s13;s11s13;s16;s17;s17;d3;d4;s14;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:;-.6235,-.7818,0;-1.5984,-.5593,0;.6191,-1.1333,0;1,0,0;-.401,-1.7568,0;3.7572,.7826,0;3.0896,-2.1422,0;2.134,-2.4369,0;2.8016,.4879,0;4.4902,.1024,0;1.6235,-.7818,0;3.3121,-1.1672,0;.5,-2.1906,0;1.401,-1.7568,0;2.5791,-.4871,0;4.2677,-.8725,0;2.3565,-1.462,0;6.0155,-.9597,0;4.4853,-2.6089,0;-1.8932,.3963,0;.7682,-.1444,0;1.5911,-3.5588,0;-.2169,.4505,0;-1.9385,-.9258,0;.1537,-1.3159,0;.8887,.4875,0;1.4505,.2169,0;-.5122,-2.2442,0;-.901,-1.7568,0;3.529,1.2275,0;4.1557,1.0845,0;3.589,-2.1671,0;3.1518,-2.6383,0;2.3621,-2.8819,0;1.7355,-2.7388,0;2.3022,.5128,0;2.7394,.984,0;4.7615,.5224,0;4.9509,-.0918,0;1.7709,-.304,0;3.4234,-.6798,0;.1883,-2.5816,0;2.844,-1.5733,0;1.8691,-1.3507,0;2.2453,-1.9495,0;5.9906,-1.4591,0;6.0404,-.4603,0;6.5149,-.9846,0;4.9814,-2.5467,0;3.9892,-2.6711,0;4.5475,-3.105,0;1.4084,-4.0243,0;

Duplicates ChEBI193435

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193435.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193435.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193435.sdf

Formula	C₂₀H₃₀O₃
MW	318.46
InChIKey	UDKRLAJJSYRYRU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	3.6943
PSA	54.37
MR	92.2198
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.66207
PM7_Total_Energy_ev	-3747.30086
PM7_Electronic_Energy_ev	-33143.52677
PM7_Dipole_Debye	4.78749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.719
PM7_LUMO_Energy_ev	-0.593
PM7_COSMO_Area_square_ang	319.76
PM7_COSMO_Volue_cubic_ang	410.68
PM7_Electron_Affinity_ev	0.593
PM7_Ionization_Energy_ev	9.719
PM7_Energy_Gap_ev	9.126
PM7_Global_Hardness_ev	4.563
PM7_Global_Softness_ev	0.21915406530791146
PM7_Chemical_Potential_ev	-5.156
PM7_Electronigativity_ev	5.156
PM7_Back_Donation_Energy_ev	-1.14075
PM7_Electrophilicity_ev	2.9130326539557307
OPENEYE_Name	(4~{a}~{S},6~{a}~{S},7~{S},11~{a}~{R},11~{b}~{S})-7-hydroxy-4,4,11~{b}-trimethyl-1,2,3,4~{a},5,6,7,8,11,11~{a}-decahydrocyclohepta[a]naphthalene-6~{a},9-dicarbaldehyde
SMILES	C1=C(CC(C2(CCC3C(C2C1)(CCCC3(C)C)C)C=O)O)C=O
Canonical_SMILES	O=CC1=CC[C@H]2[C@@]([C@H](C1)O)(C=O)CC[C@@H]1[C@]2(C)CCCC1(C)C
InChI	1/C20H30O3/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,12-13,15-17,23H,4,6-11H2,1-3H3
InChI_3D	1S/C20H30O3/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,12-13,15-17,23H,4,6-11H2,1-3H3/t15-,16+,17-,19-,20-/m0/s1
AuxInfo	1/0/N:19,20,18,7,1,5,8,11,10,9,6,3,4,2,13,12,14,17,16,15,21,22,23/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;s2;;;s8;s7;s7;s5;s8;s6;s4s9s12s14;s10s12s13;s11s13;s16;s17;s17;d3;d4;s14;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:;-.6235,-.7818,0;-1.5984,-.5593,0;.6191,-1.1333,0;1,0,0;-.401,-1.7568,0;3.7572,.7826,0;3.0896,-2.1422,0;2.134,-2.4369,0;2.8016,.4879,0;4.4902,.1024,0;1.6235,-.7818,0;3.3121,-1.1672,0;.5,-2.1906,0;1.401,-1.7568,0;2.5791,-.4871,0;4.2677,-.8725,0;2.3565,-1.462,0;6.0155,-.9597,0;4.4853,-2.6089,0;-1.8932,.3963,0;.7682,-.1444,0;1.5911,-3.5588,0;-.2169,.4505,0;-1.9385,-.9258,0;.1537,-1.3159,0;.8887,.4875,0;1.4505,.2169,0;-.5122,-2.2442,0;-.901,-1.7568,0;3.529,1.2275,0;4.1557,1.0845,0;3.589,-2.1671,0;3.1518,-2.6383,0;2.3621,-2.8819,0;1.7355,-2.7388,0;2.3022,.5128,0;2.7394,.984,0;4.7615,.5224,0;4.9509,-.0918,0;1.7709,-.304,0;3.4234,-.6798,0;.1883,-2.5816,0;2.844,-1.5733,0;1.8691,-1.3507,0;2.2453,-1.9495,0;5.9906,-1.4591,0;6.0404,-.4603,0;6.5149,-.9846,0;4.9814,-2.5467,0;3.9892,-2.6711,0;4.5475,-3.105,0;1.4084,-4.0243,0;
Duplicates	ChEBI193435
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193435.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193435.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193435.sdf