CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2451_s0 (608)

Formula C₂₀H₃₂O₂

MW 304.47

InChIKey YBQDGKYVLDZIDN-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 5

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 4.6337

PSA 32.76

MR 93.2488

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.16597

PM7_Total_Energy_ev -3478.80671

PM7_Electronic_Energy_ev -29538.8468

PM7_Dipole_Debye 3.2544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.908

PM7_LUMO_Energy_ev 1.032

PM7_COSMO_Area_square_ang 353.41

PM7_COSMO_Volue_cubic_ang 421.22

PM7_Electron_Affinity_ev -1.032

PM7_Ionization_Energy_ev 8.908

PM7_Energy_Gap_ev 9.94

PM7_Global_Hardness_ev 4.97

PM7_Global_Softness_ev 0.2012072434607646

PM7_Chemical_Potential_ev -3.938

PM7_Electronigativity_ev 3.938

PM7_Back_Donation_Energy_ev -1.2425

PM7_Electrophilicity_ev 1.5601452716297786

OPENEYE_Name (3~{a}~{R},4~{R},5~{S})-5-[(1~{R})-3-[(2~{S})-3,3-dimethyloxiran-2-yl]-1-methyl-propyl]-3,8-dimethyl-1,3~{a},4,5,6,7-hexahydroazulen-4-ol

SMILES C1=C(C2C(=C(CCC(C2O)C(C)CCC3C(O3)(C)C)C)C1)C

Canonical_SMILES C[C@@H]([C@@H]1CCC(=C2[C@H]([C@@H]1O)C(=CC2)C)C)CC[C@@H]1OC1(C)C

InChI 1/C20H32O2/c1-12-6-10-16(13(2)8-11-17-20(4,5)22-17)19(21)18-14(3)7-9-15(12)18/h7,13,16-19,21H,6,8-11H2,1-5H3

InChI_3D 1S/C20H32O2/c1-12-6-10-16(13(2)8-11-17-20(4,5)22-17)19(21)18-14(3)7-9-15(12)18/h7,13,16-19,21H,6,8-11H2,1-5H3/t13-,16+,17+,18-,19-/m1/s1

AuxInfo 1/0/N:14,17,13,15,16,6,1,19,5,7,18,4,20,3,2,9,11,8,10,12,22,21/E:(4,5)/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;s4;s6;s2s3;s7;s8s9;;s11;s3;s4;s12;s12;;s11;s18;s9s17s19;s11s12;s10;s1;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s22;/rC:-4.9103,-2.3468,0;-3.6744,-3.3954,0;-4.0581,-1.8208,0;-3.1909,-4.2784,0;-4.6733,-3.32,0;-2.2034,-4.454,0;-1.4552,-3.7859,0;-3.2914,-2.4716,0;-1.5047,-2.7813,0;-2.3231,-2.1958,0;;1,0,0;-3.9262,-.0758,0;-3.7742,-5.0906,0;2.6449,.5973,0;1.3033,-1.7235,0;.465,-3.1279,0;-.1733,-.9849,0;-.3466,-1.9697,0;-.5199,-2.9546,0;.5,.8682,0;-1.575,-1.5322,0;-5.3728,-2.157,0;-5.1688,-3.3869,0;-4.6586,-3.8198,0;-2.3971,-4.9149,0;-1.7964,-4.7445,0;-1.2145,-4.2241,0;-.9741,-3.6497,0;-2.9589,-2.845,0;-1.3111,-2.3203,0;-2.5635,-1.7574,0;-.47,.1707,0;-4.4248,-.0381,0;-3.4277,-.1135,0;-3.8886,.4228,0;-4.1803,-4.799,0;-3.3681,-5.3823,0;-4.0659,-5.4967,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;.3783,-3.6203,0;.5516,-2.6355,0;.9574,-3.2145,0;.3191,-1.0715,0;-.6657,-.8982,0;.1459,-2.0564,0;-.839,-1.8831,0;-.6065,-3.447,0;-1.6753,-1.0423,0;

Duplicates ChEBI2451_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2451_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2451_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2451_s0.sdf

Formula	C₂₀H₃₂O₂
MW	304.47
InChIKey	YBQDGKYVLDZIDN-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	5
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	4.6337
PSA	32.76
MR	93.2488
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.16597
PM7_Total_Energy_ev	-3478.80671
PM7_Electronic_Energy_ev	-29538.8468
PM7_Dipole_Debye	3.2544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.908
PM7_LUMO_Energy_ev	1.032
PM7_COSMO_Area_square_ang	353.41
PM7_COSMO_Volue_cubic_ang	421.22
PM7_Electron_Affinity_ev	-1.032
PM7_Ionization_Energy_ev	8.908
PM7_Energy_Gap_ev	9.94
PM7_Global_Hardness_ev	4.97
PM7_Global_Softness_ev	0.2012072434607646
PM7_Chemical_Potential_ev	-3.938
PM7_Electronigativity_ev	3.938
PM7_Back_Donation_Energy_ev	-1.2425
PM7_Electrophilicity_ev	1.5601452716297786
OPENEYE_Name	(3~{a}~{R},4~{R},5~{S})-5-[(1~{R})-3-[(2~{S})-3,3-dimethyloxiran-2-yl]-1-methyl-propyl]-3,8-dimethyl-1,3~{a},4,5,6,7-hexahydroazulen-4-ol
SMILES	C1=C(C2C(=C(CCC(C2O)C(C)CCC3C(O3)(C)C)C)C1)C
Canonical_SMILES	C[C@@H]([C@@H]1CCC(=C2[C@H]([C@@H]1O)C(=CC2)C)C)CC[C@@H]1OC1(C)C
InChI	1/C20H32O2/c1-12-6-10-16(13(2)8-11-17-20(4,5)22-17)19(21)18-14(3)7-9-15(12)18/h7,13,16-19,21H,6,8-11H2,1-5H3
InChI_3D	1S/C20H32O2/c1-12-6-10-16(13(2)8-11-17-20(4,5)22-17)19(21)18-14(3)7-9-15(12)18/h7,13,16-19,21H,6,8-11H2,1-5H3/t13-,16+,17+,18-,19-/m1/s1
AuxInfo	1/0/N:14,17,13,15,16,6,1,19,5,7,18,4,20,3,2,9,11,8,10,12,22,21/E:(4,5)/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;s4;s6;s2s3;s7;s8s9;;s11;s3;s4;s12;s12;;s11;s18;s9s17s19;s11s12;s10;s1;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s22;/rC:-4.9103,-2.3468,0;-3.6744,-3.3954,0;-4.0581,-1.8208,0;-3.1909,-4.2784,0;-4.6733,-3.32,0;-2.2034,-4.454,0;-1.4552,-3.7859,0;-3.2914,-2.4716,0;-1.5047,-2.7813,0;-2.3231,-2.1958,0;;1,0,0;-3.9262,-.0758,0;-3.7742,-5.0906,0;2.6449,.5973,0;1.3033,-1.7235,0;.465,-3.1279,0;-.1733,-.9849,0;-.3466,-1.9697,0;-.5199,-2.9546,0;.5,.8682,0;-1.575,-1.5322,0;-5.3728,-2.157,0;-5.1688,-3.3869,0;-4.6586,-3.8198,0;-2.3971,-4.9149,0;-1.7964,-4.7445,0;-1.2145,-4.2241,0;-.9741,-3.6497,0;-2.9589,-2.845,0;-1.3111,-2.3203,0;-2.5635,-1.7574,0;-.47,.1707,0;-4.4248,-.0381,0;-3.4277,-.1135,0;-3.8886,.4228,0;-4.1803,-4.799,0;-3.3681,-5.3823,0;-4.0659,-5.4967,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;.3783,-3.6203,0;.5516,-2.6355,0;.9574,-3.2145,0;.3191,-1.0715,0;-.6657,-.8982,0;.1459,-2.0564,0;-.839,-1.8831,0;-.6065,-3.447,0;-1.6753,-1.0423,0;
Duplicates	ChEBI2451_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2451_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2451_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2451_s0.sdf