CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184181_s0 (98909)

Formula C₂₄H₃₀O₄

MW 382.5

InChIKey WLYRUZQGIVCRDD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.48

logP 4.9414

PSA 59.67

MR 112.214

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.65265

PM7_Total_Energy_ev -4533.49824

PM7_Electronic_Energy_ev -40681.33754

PM7_Dipole_Debye 5.75222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.608

PM7_LUMO_Energy_ev -0.924

PM7_COSMO_Area_square_ang 384.72

PM7_COSMO_Volue_cubic_ang 479.32

PM7_Electron_Affinity_ev 0.924

PM7_Ionization_Energy_ev 9.608

PM7_Energy_Gap_ev 8.684

PM7_Global_Hardness_ev 4.342

PM7_Global_Softness_ev 0.2303086135421465

PM7_Chemical_Potential_ev -5.266

PM7_Electronigativity_ev 5.266

PM7_Back_Donation_Energy_ev -1.0855

PM7_Electrophilicity_ev 3.19331598341778

OPENEYE_Name 4-[[(1~{R},4~{a}~{R},6~{R},8~{a}~{R})-6-hydroxy-5,5,8~{a}-trimethyl-2-methylene-decalin-1-yl]methoxy]chromen-2-one

SMILES c1ccc2c(c1)c(cc(=O)o2)OCC3C(=C)CCC4C3(CCC(C4(C)C)O)C

Canonical_SMILES C=C1CC[C@@H]2[C@@]([C@@H]1COc1cc(=O)oc3c1cccc3)(C)CC[C@H](C2(C)C)O

InChI 1/C24H30O4/c1-15-9-10-20-23(2,3)21(25)11-12-24(20,4)17(15)14-27-19-13-22(26)28-18-8-6-5-7-16(18)19/h5-8,13,17,20-21,25H,1,9-12,14H2,2-4H3

InChI_3D 1S/C24H30O4/c1-15-9-10-20-23(2,3)21(25)11-12-24(20,4)17(15)14-27-19-13-22(26)28-18-8-6-5-7-16(18)19/h5-8,13,17,20-21,25H,1,9-12,14H2,2-4H3/t17-,20+,21-,24+/m1/s1

AuxInfo 1/0/N:11,22,23,21,1,2,3,4,12,13,14,15,7,24,10,5,16,6,8,17,18,9,20,19,27,25,28,26/E:(2,3)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s7;;d10;s10;s12;;s14;s10;s13;s14;s15s16s17;s17s18;s19;s20;s20;s16;d9;s6s9;s18;s8s24;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s27;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;5.9632,-3.057,0;6.606,-2.291,0;6.3059,-4.0026,0;5.6629,-4.7757,0;2.6971,-4.2431,0;3.3452,-3.4752,0;4.9776,-2.8847,0;4.6739,-4.594,0;3.041,-5.1881,0;4.3301,-3.6489,0;4.033,-5.3652,0;5.3144,-3.825,0;5.5507,-6.2365,0;3.4347,-7.0098,0;3.4645,-2.0056,0;4.3446,1.5014,0;2.6052,1.5109,0;1.3173,-5.4907,0;2.5998,-1.5032,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;6.4349,-1.8211,0;7.0984,-2.3778,0;6.7388,-3.7523,0;6.6282,-4.3848,0;6.0961,-5.0254,0;5.4904,-5.245,0;2.2638,-4.4926,0;2.3764,-3.8594,0;2.9127,-3.2243,0;3.5167,-3.0055,0;5.1489,-2.415,0;4.1813,-4.5083,0;3.0403,-5.6881,0;5.2264,-4.3172,0;5.4025,-3.3328,0;5.8066,-3.913,0;5.7996,-5.8029,0;5.3017,-6.6702,0;5.9843,-6.4855,0;3.9046,-7.1807,0;2.9648,-6.8389,0;3.2638,-7.4797,0;3.2133,-2.4379,0;3.7157,-1.5733,0;1.146,-5.9604,0;

Duplicates ChEBI184181_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184181_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184181_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184181_s0.sdf

Formula	C₂₄H₃₀O₄
MW	382.5
InChIKey	WLYRUZQGIVCRDD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.48
logP	4.9414
PSA	59.67
MR	112.214
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.65265
PM7_Total_Energy_ev	-4533.49824
PM7_Electronic_Energy_ev	-40681.33754
PM7_Dipole_Debye	5.75222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.608
PM7_LUMO_Energy_ev	-0.924
PM7_COSMO_Area_square_ang	384.72
PM7_COSMO_Volue_cubic_ang	479.32
PM7_Electron_Affinity_ev	0.924
PM7_Ionization_Energy_ev	9.608
PM7_Energy_Gap_ev	8.684
PM7_Global_Hardness_ev	4.342
PM7_Global_Softness_ev	0.2303086135421465
PM7_Chemical_Potential_ev	-5.266
PM7_Electronigativity_ev	5.266
PM7_Back_Donation_Energy_ev	-1.0855
PM7_Electrophilicity_ev	3.19331598341778
OPENEYE_Name	4-[[(1~{R},4~{a}~{R},6~{R},8~{a}~{R})-6-hydroxy-5,5,8~{a}-trimethyl-2-methylene-decalin-1-yl]methoxy]chromen-2-one
SMILES	c1ccc2c(c1)c(cc(=O)o2)OCC3C(=C)CCC4C3(CCC(C4(C)C)O)C
Canonical_SMILES	C=C1CC[C@@H]2[C@@]([C@@H]1COc1cc(=O)oc3c1cccc3)(C)CC[C@H](C2(C)C)O
InChI	1/C24H30O4/c1-15-9-10-20-23(2,3)21(25)11-12-24(20,4)17(15)14-27-19-13-22(26)28-18-8-6-5-7-16(18)19/h5-8,13,17,20-21,25H,1,9-12,14H2,2-4H3
InChI_3D	1S/C24H30O4/c1-15-9-10-20-23(2,3)21(25)11-12-24(20,4)17(15)14-27-19-13-22(26)28-18-8-6-5-7-16(18)19/h5-8,13,17,20-21,25H,1,9-12,14H2,2-4H3/t17-,20+,21-,24+/m1/s1
AuxInfo	1/0/N:11,22,23,21,1,2,3,4,12,13,14,15,7,24,10,5,16,6,8,17,18,9,20,19,27,25,28,26/E:(2,3)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s7;;d10;s10;s12;;s14;s10;s13;s14;s15s16s17;s17s18;s19;s20;s20;s16;d9;s6s9;s18;s8s24;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s27;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;5.9632,-3.057,0;6.606,-2.291,0;6.3059,-4.0026,0;5.6629,-4.7757,0;2.6971,-4.2431,0;3.3452,-3.4752,0;4.9776,-2.8847,0;4.6739,-4.594,0;3.041,-5.1881,0;4.3301,-3.6489,0;4.033,-5.3652,0;5.3144,-3.825,0;5.5507,-6.2365,0;3.4347,-7.0098,0;3.4645,-2.0056,0;4.3446,1.5014,0;2.6052,1.5109,0;1.3173,-5.4907,0;2.5998,-1.5032,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;6.4349,-1.8211,0;7.0984,-2.3778,0;6.7388,-3.7523,0;6.6282,-4.3848,0;6.0961,-5.0254,0;5.4904,-5.245,0;2.2638,-4.4926,0;2.3764,-3.8594,0;2.9127,-3.2243,0;3.5167,-3.0055,0;5.1489,-2.415,0;4.1813,-4.5083,0;3.0403,-5.6881,0;5.2264,-4.3172,0;5.4025,-3.3328,0;5.8066,-3.913,0;5.7996,-5.8029,0;5.3017,-6.6702,0;5.9843,-6.4855,0;3.9046,-7.1807,0;2.9648,-6.8389,0;3.2638,-7.4797,0;3.2133,-2.4379,0;3.7157,-1.5733,0;1.146,-5.9604,0;
Duplicates	ChEBI184181_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184181_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184181_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184181_s0.sdf