CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194346 (107598)

Formula C₂₀H₃₂O₂

MW 304.47

InChIKey ARKJITGRSNWNOF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 4.2288

PSA 40.46

MR 92.7676

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.87516

PM7_Total_Energy_ev -3479.51375

PM7_Electronic_Energy_ev -31188.30921

PM7_Dipole_Debye 2.71032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev 0.631

PM7_COSMO_Area_square_ang 324.57

PM7_COSMO_Volue_cubic_ang 415.31

PM7_Electron_Affinity_ev -0.631

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 9.296

PM7_Global_Hardness_ev 4.648

PM7_Global_Softness_ev 0.21514629948364888

PM7_Chemical_Potential_ev -4.017

PM7_Electronigativity_ev 4.017

PM7_Back_Donation_Energy_ev -1.162

PM7_Electrophilicity_ev 1.7358314328743545

OPENEYE_Name (3~{a}~{R},5~{a}~{R},6~{S},10~{a}~{R})-8-(hydroxymethyl)-1-isopropyl-3~{a},5~{a}-dimethyl-2,3,4,5,6,9,10,10~{a}-octahydrocyclohepta[e]inden-6-ol

SMILES C1=C(CCC2C3=C(CCC3(CCC2(C1O)C)C)C(C)C)CO

Canonical_SMILES OCC1=C[C@H](O)[C@]2([C@H](CC1)C1=C(CC[C@@]1(CC2)C)C(C)C)C

InChI 1/C20H32O2/c1-13(2)15-7-8-19(3)9-10-20(4)16(18(15)19)6-5-14(12-21)11-17(20)22/h11,13,16-17,21-22H,5-10,12H2,1-4H3

InChI_3D 1S/C20H32O2/c1-13(2)15-7-8-19(3)9-10-20(4)16(18(15)19)6-5-14(12-21)11-17(20)22/h11,13,16-17,21-22H,5-10,12H2,1-4H3/t16-,17+,19-,20-/m1/s1

AuxInfo 1/0/N:17,18,15,16,5,7,6,8,9,10,1,19,20,3,4,12,11,2,13,14,22,21/E:(1,2)/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;s5;s6;;s9;s1;s2s7;s2s8s9;s10s11s12;s13;s14;;;s3;s4s17s18;s11;s19;s1;s5;s5;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;s21;s22;/rC:;2.134,-2.4369,0;-.6235,-.7818,0;2.1191,-3.4368,0;-.401,-1.7568,0;3.0654,-3.76,0;.5,-2.1906,0;3.6652,-2.9599,0;3.3121,-1.1672,0;2.5791,-.4871,0;1,0,0;1.401,-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;.7775,.9749,0;-2.5733,-.3368,0;-.2169,.4505,0;-.5122,-2.2442,0;-.901,-1.7568,0;3.4946,-4.0165,0;2.8552,-4.2137,0;.8117,-2.5816,0;.1883,-2.5816,0;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;1.4505,.2169,0;1.8788,-1.6094,0;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;1.144,1.315,0;-2.9134,-.7033,0;

Duplicates ChEBI194346

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194346.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194346.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194346.sdf

Formula	C₂₀H₃₂O₂
MW	304.47
InChIKey	ARKJITGRSNWNOF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	4.2288
PSA	40.46
MR	92.7676
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.87516
PM7_Total_Energy_ev	-3479.51375
PM7_Electronic_Energy_ev	-31188.30921
PM7_Dipole_Debye	2.71032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	0.631
PM7_COSMO_Area_square_ang	324.57
PM7_COSMO_Volue_cubic_ang	415.31
PM7_Electron_Affinity_ev	-0.631
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	9.296
PM7_Global_Hardness_ev	4.648
PM7_Global_Softness_ev	0.21514629948364888
PM7_Chemical_Potential_ev	-4.017
PM7_Electronigativity_ev	4.017
PM7_Back_Donation_Energy_ev	-1.162
PM7_Electrophilicity_ev	1.7358314328743545
OPENEYE_Name	(3~{a}~{R},5~{a}~{R},6~{S},10~{a}~{R})-8-(hydroxymethyl)-1-isopropyl-3~{a},5~{a}-dimethyl-2,3,4,5,6,9,10,10~{a}-octahydrocyclohepta[e]inden-6-ol
SMILES	C1=C(CCC2C3=C(CCC3(CCC2(C1O)C)C)C(C)C)CO
Canonical_SMILES	OCC1=C[C@H](O)[C@]2([C@H](CC1)C1=C(CC[C@@]1(CC2)C)C(C)C)C
InChI	1/C20H32O2/c1-13(2)15-7-8-19(3)9-10-20(4)16(18(15)19)6-5-14(12-21)11-17(20)22/h11,13,16-17,21-22H,5-10,12H2,1-4H3
InChI_3D	1S/C20H32O2/c1-13(2)15-7-8-19(3)9-10-20(4)16(18(15)19)6-5-14(12-21)11-17(20)22/h11,13,16-17,21-22H,5-10,12H2,1-4H3/t16-,17+,19-,20-/m1/s1
AuxInfo	1/0/N:17,18,15,16,5,7,6,8,9,10,1,19,20,3,4,12,11,2,13,14,22,21/E:(1,2)/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;s5;s6;;s9;s1;s2s7;s2s8s9;s10s11s12;s13;s14;;;s3;s4s17s18;s11;s19;s1;s5;s5;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;s21;s22;/rC:;2.134,-2.4369,0;-.6235,-.7818,0;2.1191,-3.4368,0;-.401,-1.7568,0;3.0654,-3.76,0;.5,-2.1906,0;3.6652,-2.9599,0;3.3121,-1.1672,0;2.5791,-.4871,0;1,0,0;1.401,-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;.7775,.9749,0;-2.5733,-.3368,0;-.2169,.4505,0;-.5122,-2.2442,0;-.901,-1.7568,0;3.4946,-4.0165,0;2.8552,-4.2137,0;.8117,-2.5816,0;.1883,-2.5816,0;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;1.4505,.2169,0;1.8788,-1.6094,0;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;1.144,1.315,0;-2.9134,-.7033,0;
Duplicates	ChEBI194346
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194346.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194346.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194346.sdf