CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3985 (1610)

Formula C₂₀H₃₀O₃

MW 318.46

InChIKey RGROGZCBGZBCAG-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 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.4078

PSA 57.53

MR 92.9676

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.83035

PM7_Total_Energy_ev -3747.8082

PM7_Electronic_Energy_ev -33008.77161

PM7_Dipole_Debye 3.57954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.16

PM7_LUMO_Energy_ev 0.049

PM7_COSMO_Area_square_ang 326.65

PM7_COSMO_Volue_cubic_ang 416.33

PM7_Electron_Affinity_ev -0.049

PM7_Ionization_Energy_ev 9.16

PM7_Energy_Gap_ev 9.209

PM7_Global_Hardness_ev 4.6045

PM7_Global_Softness_ev 0.2171788467803236

PM7_Chemical_Potential_ev -4.5555

PM7_Electronigativity_ev 4.5555

PM7_Back_Donation_Energy_ev -1.151125

PM7_Electrophilicity_ev 2.25351072320556

OPENEYE_Name (3~{a}~{R},5~{a}~{R},9~{R},10~{a}~{R})-9-hydroxy-8-(hydroxymethyl)-1-isopropyl-3~{a},5~{a}-dimethyl-3,4,5,9,10,10~{a}-hexahydro-2~{H}-cyclohepta[e]inden-6-one

SMILES C1=C(C(CC2C3=C(CCC3(CCC2(C1=O)C)C)C(C)C)O)CO

Canonical_SMILES OCC1=CC(=O)[C@]2([C@H](C[C@H]1O)C1=C(CC[C@@]1(CC2)C)C(C)C)C

InChI 1/C20H30O3/c1-12(2)14-5-6-19(3)7-8-20(4)15(18(14)19)10-16(22)13(11-21)9-17(20)23/h9,12,15-16,21-22H,5-8,10-11H2,1-4H3

InChI_3D 1S/C20H30O3/c1-12(2)14-5-6-19(3)7-8-20(4)15(18(14)19)10-16(22)13(11-21)9-17(20)23/h9,12,15-16,21-22H,5-8,10-11H2,1-4H3/t15-,16-,19-,20-/m1/s1

AuxInfo 1/0/N:17,18,15,16,6,7,8,9,1,10,19,20,3,4,11,12,5,2,13,14,23,22,21/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s4;s6;;s8;;s2s10;s3s10;s2s7s8;s5s9s11;s13;s14;;;s3;s4s17s18;d5;s12;s19;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s22;s23;/rC:;2.134,-2.4369,0;-.6235,-.7818,0;2.1191,-3.4368,0;1,0,0;3.0654,-3.76,0;3.6652,-2.9599,0;3.3121,-1.1672,0;2.5791,-.4871,0;.5,-2.1906,0;1.401,-1.7568,0;-.401,-1.7568,0;3.0896,-2.1422,0;1.6235,-.7818,0;4.8066,-1.804,0;.6486,-1.0044,0;1.2637,-5.2619,0;-.1297,-5.0198,0;-1.5984,-.5593,0;.6881,-4.4441,0;1.4339,.901,0;-.7904,-3.4629,0;-2.5733,-.3368,0;-.2169,.4505,0;3.4946,-4.0165,0;2.8552,-4.2137,0;4.0417,-2.6309,0;4.0317,-3.3,0;3.5834,-.7472,0;3.7729,-1.3615,0;2.351,-.0421,0;2.9776,-.1852,0;.8117,-2.5816,0;.1883,-2.5816,0;1.8788,-1.6094,0;-.901,-1.7568,0;4.71,-1.3134,0;4.9032,-2.2946,0;5.2972,-1.7073,0;.7598,-1.4918,0;.5373,-.5169,0;.1611,-1.1156,0;1.6725,-4.9741,0;.8548,-5.5497,0;1.5515,-5.6707,0;.1581,-5.4286,0;-.4175,-4.6109,0;-.5385,-5.3076,0;-1.7097,-1.0468,0;-1.4872,-.0718,0;.4002,-4.0353,0;-1.2682,-3.6103,0;-2.9134,-.7033,0;

Duplicates ChEBI3985

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3985.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3985.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3985.sdf

Formula	C₂₀H₃₀O₃
MW	318.46
InChIKey	RGROGZCBGZBCAG-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	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.4078
PSA	57.53
MR	92.9676
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.83035
PM7_Total_Energy_ev	-3747.8082
PM7_Electronic_Energy_ev	-33008.77161
PM7_Dipole_Debye	3.57954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.16
PM7_LUMO_Energy_ev	0.049
PM7_COSMO_Area_square_ang	326.65
PM7_COSMO_Volue_cubic_ang	416.33
PM7_Electron_Affinity_ev	-0.049
PM7_Ionization_Energy_ev	9.16
PM7_Energy_Gap_ev	9.209
PM7_Global_Hardness_ev	4.6045
PM7_Global_Softness_ev	0.2171788467803236
PM7_Chemical_Potential_ev	-4.5555
PM7_Electronigativity_ev	4.5555
PM7_Back_Donation_Energy_ev	-1.151125
PM7_Electrophilicity_ev	2.25351072320556
OPENEYE_Name	(3~{a}~{R},5~{a}~{R},9~{R},10~{a}~{R})-9-hydroxy-8-(hydroxymethyl)-1-isopropyl-3~{a},5~{a}-dimethyl-3,4,5,9,10,10~{a}-hexahydro-2~{H}-cyclohepta[e]inden-6-one
SMILES	C1=C(C(CC2C3=C(CCC3(CCC2(C1=O)C)C)C(C)C)O)CO
Canonical_SMILES	OCC1=CC(=O)[C@]2([C@H](C[C@H]1O)C1=C(CC[C@@]1(CC2)C)C(C)C)C
InChI	1/C20H30O3/c1-12(2)14-5-6-19(3)7-8-20(4)15(18(14)19)10-16(22)13(11-21)9-17(20)23/h9,12,15-16,21-22H,5-8,10-11H2,1-4H3
InChI_3D	1S/C20H30O3/c1-12(2)14-5-6-19(3)7-8-20(4)15(18(14)19)10-16(22)13(11-21)9-17(20)23/h9,12,15-16,21-22H,5-8,10-11H2,1-4H3/t15-,16-,19-,20-/m1/s1
AuxInfo	1/0/N:17,18,15,16,6,7,8,9,1,10,19,20,3,4,11,12,5,2,13,14,23,22,21/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s4;s6;;s8;;s2s10;s3s10;s2s7s8;s5s9s11;s13;s14;;;s3;s4s17s18;d5;s12;s19;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s22;s23;/rC:;2.134,-2.4369,0;-.6235,-.7818,0;2.1191,-3.4368,0;1,0,0;3.0654,-3.76,0;3.6652,-2.9599,0;3.3121,-1.1672,0;2.5791,-.4871,0;.5,-2.1906,0;1.401,-1.7568,0;-.401,-1.7568,0;3.0896,-2.1422,0;1.6235,-.7818,0;4.8066,-1.804,0;.6486,-1.0044,0;1.2637,-5.2619,0;-.1297,-5.0198,0;-1.5984,-.5593,0;.6881,-4.4441,0;1.4339,.901,0;-.7904,-3.4629,0;-2.5733,-.3368,0;-.2169,.4505,0;3.4946,-4.0165,0;2.8552,-4.2137,0;4.0417,-2.6309,0;4.0317,-3.3,0;3.5834,-.7472,0;3.7729,-1.3615,0;2.351,-.0421,0;2.9776,-.1852,0;.8117,-2.5816,0;.1883,-2.5816,0;1.8788,-1.6094,0;-.901,-1.7568,0;4.71,-1.3134,0;4.9032,-2.2946,0;5.2972,-1.7073,0;.7598,-1.4918,0;.5373,-.5169,0;.1611,-1.1156,0;1.6725,-4.9741,0;.8548,-5.5497,0;1.5515,-5.6707,0;.1581,-5.4286,0;-.4175,-4.6109,0;-.5385,-5.3076,0;-1.7097,-1.0468,0;-1.4872,-.0718,0;.4002,-4.0353,0;-1.2682,-3.6103,0;-2.9134,-.7033,0;
Duplicates	ChEBI3985
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3985.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3985.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3985.sdf