CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188193_s0 (102549)

Formula C₂₀H₃₄O

MW 290.49

InChIKey QOYFRUFHTPXBBI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 5.1922

PSA 20.23

MR 92.3778

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.46825

PM7_Total_Energy_ev -3212.0499

PM7_Electronic_Energy_ev -29656.07174

PM7_Dipole_Debye 1.76739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev 1.558

PM7_COSMO_Area_square_ang 321.59

PM7_COSMO_Volue_cubic_ang 408.17

PM7_Electron_Affinity_ev -1.558

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 10.467

PM7_Global_Hardness_ev 5.2335

PM7_Global_Softness_ev 0.19107671730199674

PM7_Chemical_Potential_ev -3.6755

PM7_Electronigativity_ev 3.6755

PM7_Back_Donation_Energy_ev -1.308375

PM7_Electrophilicity_ev 1.290656372408522

OPENEYE_Name (3~{R},3~{a}~{R},5~{S},6~{a}~{S},10~{a}~{R},10~{b}~{S})-3-isopropyl-3~{a},5,9-trimethyl-1,2,3,4,6,6~{a},7,8,10~{a},10~{b}-decahydrobenzo[e]azulen-5-ol

SMILES C1=C(CCC2C1C3CCC(C3(CC(C2)(C)O)C)C(C)C)C

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

InChI 1/C20H34O/c1-13(2)17-8-9-18-16-10-14(3)6-7-15(16)11-19(4,21)12-20(17,18)5/h10,13,15-18,21H,6-9,11-12H2,1-5H3

InChI_3D 1S/C20H34O/c1-13(2)17-8-9-18-16-10-14(3)6-7-15(16)11-19(4,21)12-20(17,18)5/h10,13,15-18,21H,6-9,11-12H2,1-5H3/t15-,16-,17+,18-,19-,20+/m0/s1

AuxInfo 1/0/N:18,19,15,17,16,3,4,6,5,1,7,8,20,2,10,9,12,11,14,13,21/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s3;;s5;;;s1;s4s7s9;s5s9;s6;s8s11s12;s7s8;s2;s13;s14;;;s12s18s19;s14;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;-.5,.866,0;0,1.7321,0;1,1.7321,0;.7897,-1.7486,0;1.3895,-2.5487,0;2.4888,1.0151,0;3.1472,-.6623,0;1,0,0;1.5,.866,0;1.3653,-.9309,0;2.3359,-2.2255,0;2.3209,-1.2256,0;3.2219,.3349,0;-1.5,.866,0;2.1719,-.2368,0;4.0969,1.8504,0;4.1927,-3.0094,0;5.0662,-1.8972,0;4.0734,-2.0166,0;4.8941,-.1809,0;-.25,-.433,0;-.4698,1.9031,0;.0868,2.2245,0;.9132,2.2245,0;1.4698,1.9031,0;.4232,-2.0887,0;.4132,-1.4196,0;1.5997,-3.0024,0;.9603,-2.8052,0;2.3062,1.4805,0;2.902,1.2967,0;3.6416,-.5878,0;3.3298,-1.1277,0;.75,.433,0;1,.866,0;.8689,-.8712,0;2.4471,-2.713,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;1.6775,-.3113,0;2.6663,-.1623,0;2.0974,.2576,0;3.6639,2.1004,0;4.3469,2.2834,0;4.5299,1.6004,0;4.6892,-2.9497,0;3.6963,-3.0691,0;4.2524,-3.5058,0;5.0065,-1.4008,0;5.5626,-1.8375,0;5.1259,-2.3936,0;4.0137,-1.5202,0;5.2607,.1592,0;

Duplicates ChEBI188193_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188193_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188193_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188193_s0.sdf

Formula	C₂₀H₃₄O
MW	290.49
InChIKey	QOYFRUFHTPXBBI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	5.1922
PSA	20.23
MR	92.3778
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.46825
PM7_Total_Energy_ev	-3212.0499
PM7_Electronic_Energy_ev	-29656.07174
PM7_Dipole_Debye	1.76739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	1.558
PM7_COSMO_Area_square_ang	321.59
PM7_COSMO_Volue_cubic_ang	408.17
PM7_Electron_Affinity_ev	-1.558
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	10.467
PM7_Global_Hardness_ev	5.2335
PM7_Global_Softness_ev	0.19107671730199674
PM7_Chemical_Potential_ev	-3.6755
PM7_Electronigativity_ev	3.6755
PM7_Back_Donation_Energy_ev	-1.308375
PM7_Electrophilicity_ev	1.290656372408522
OPENEYE_Name	(3~{R},3~{a}~{R},5~{S},6~{a}~{S},10~{a}~{R},10~{b}~{S})-3-isopropyl-3~{a},5,9-trimethyl-1,2,3,4,6,6~{a},7,8,10~{a},10~{b}-decahydrobenzo[e]azulen-5-ol
SMILES	C1=C(CCC2C1C3CCC(C3(CC(C2)(C)O)C)C(C)C)C
Canonical_SMILES	CC1=C[C@H]2[C@@H](CC1)C[C@](C[C@]1([C@H]2CC[C@@H]1C(C)C)C)(C)O
InChI	1/C20H34O/c1-13(2)17-8-9-18-16-10-14(3)6-7-15(16)11-19(4,21)12-20(17,18)5/h10,13,15-18,21H,6-9,11-12H2,1-5H3
InChI_3D	1S/C20H34O/c1-13(2)17-8-9-18-16-10-14(3)6-7-15(16)11-19(4,21)12-20(17,18)5/h10,13,15-18,21H,6-9,11-12H2,1-5H3/t15-,16-,17+,18-,19-,20+/m0/s1
AuxInfo	1/0/N:18,19,15,17,16,3,4,6,5,1,7,8,20,2,10,9,12,11,14,13,21/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s3;;s5;;;s1;s4s7s9;s5s9;s6;s8s11s12;s7s8;s2;s13;s14;;;s12s18s19;s14;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;-.5,.866,0;0,1.7321,0;1,1.7321,0;.7897,-1.7486,0;1.3895,-2.5487,0;2.4888,1.0151,0;3.1472,-.6623,0;1,0,0;1.5,.866,0;1.3653,-.9309,0;2.3359,-2.2255,0;2.3209,-1.2256,0;3.2219,.3349,0;-1.5,.866,0;2.1719,-.2368,0;4.0969,1.8504,0;4.1927,-3.0094,0;5.0662,-1.8972,0;4.0734,-2.0166,0;4.8941,-.1809,0;-.25,-.433,0;-.4698,1.9031,0;.0868,2.2245,0;.9132,2.2245,0;1.4698,1.9031,0;.4232,-2.0887,0;.4132,-1.4196,0;1.5997,-3.0024,0;.9603,-2.8052,0;2.3062,1.4805,0;2.902,1.2967,0;3.6416,-.5878,0;3.3298,-1.1277,0;.75,.433,0;1,.866,0;.8689,-.8712,0;2.4471,-2.713,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;1.6775,-.3113,0;2.6663,-.1623,0;2.0974,.2576,0;3.6639,2.1004,0;4.3469,2.2834,0;4.5299,1.6004,0;4.6892,-2.9497,0;3.6963,-3.0691,0;4.2524,-3.5058,0;5.0065,-1.4008,0;5.5626,-1.8375,0;5.1259,-2.3936,0;4.0137,-1.5202,0;5.2607,.1592,0;
Duplicates	ChEBI188193_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188193_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188193_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188193_s0.sdf