CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182722 (97716)

Formula C₂₀H₃₂O₄

MW 336.47

InChIKey LDOZOWGJNHIECR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 2.6278

PSA 77.76

MR 96.5034

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.52708

PM7_Total_Energy_ev -4069.57879

PM7_Electronic_Energy_ev -34494.02511

PM7_Dipole_Debye 3.42535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.375

PM7_LUMO_Energy_ev 0.548

PM7_COSMO_Area_square_ang 364.5

PM7_COSMO_Volue_cubic_ang 442.31

PM7_Electron_Affinity_ev -0.548

PM7_Ionization_Energy_ev 9.375

PM7_Energy_Gap_ev 9.923

PM7_Global_Hardness_ev 4.9615

PM7_Global_Softness_ev 0.2015519500151164

PM7_Chemical_Potential_ev -4.4135

PM7_Electronigativity_ev 4.4135

PM7_Back_Donation_Energy_ev -1.240375

PM7_Electrophilicity_ev 1.9630134283986698

OPENEYE_Name (1~{S},2~{R},4~{a}~{S},9~{a}~{S})-1-[(~{Z})-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-6-(hydroxymethyl)-1,2-dimethyl-3,4~{a},5,8,9,9~{a}-hexahydro-2~{H}-benzo[7]annulen-4-one

SMILES C1=C(CC2C(=O)CC(C(C2CC1)(C)CCC(=CCO)CO)C)CO

Canonical_SMILES OC/C=C(/CC[C@@]1(C)[C@H](C)CC(=O)[C@@H]2[C@@H]1CCC=C(C2)CO)CO

InChI 1/C20H32O4/c1-14-10-19(24)17-11-16(13-23)4-3-5-18(17)20(14,2)8-6-15(12-22)7-9-21/h4,7,14,17-18,21-23H,3,5-6,8-13H2,1-2H3

InChI_3D 1S/C20H32O4/c1-14-10-19(24)17-11-16(13-23)4-3-5-18(17)20(14,2)8-6-15(12-22)7-9-21/h4,7,14,17-18,21-23H,3,5-6,8-13H2,1-2H3/b15-7-/t14-,17+,18+,20+/m1/s1

AuxInfo 1/0/N:14,15,6,1,9,18,4,20,17,8,7,19,16,12,5,2,10,11,3,13,23,24,22,21/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;s1;s2;s3;s6;s3s7;s9s10;s8;s11s12;s12;s13;s2;s4;s5;s5;s13s18;d3;s16;s17;s19;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s24;/rC:;.436,-.9143,0;3.0837,-1.0052,0;6.4919,3.696,0;5.5075,3.8723,0;.4384,.9159,0;1.4241,-1.1362,0;3.9567,-.5076,0;1.429,1.1418,0;2.2192,-.5026,0;2.222,.5029,0;3.9596,.4979,0;3.0895,1.006,0;5.6819,.1879,0;1.9651,2.347,0;-.1876,-1.696,0;7.1367,4.4604,0;4.8627,3.1079,0;5.168,4.8129,0;4.2179,2.3436,0;3.0794,-2.0052,0;-.8112,-2.4778,0;7.7815,5.2247,0;4.8285,5.7535,0;-.5,.0004,0;6.6617,3.2257,0;-.0492,1.0264,0;.4381,1.4159,0;1.8153,-1.4476,0;1.2082,-1.5872,0;4.4494,-.4226,0;4.1255,-.9782,0;1.2129,1.5927,0;1.821,1.4522,0;1.7691,-.2849,0;2.6549,.2527,0;4.1326,.967,0;5.5933,-.3042,0;5.7705,.68,0;6.174,.0993,0;2.3482,2.6682,0;1.582,2.0257,0;1.6438,2.7301,0;.2032,-2.0078,0;-.5785,-1.3842,0;6.7545,4.7828,0;7.5189,4.138,0;5.2449,2.7855,0;4.4806,3.4303,0;4.6977,4.6431,0;5.6383,4.9826,0;3.8358,2.666,0;4.6001,2.0212,0;-.6287,-2.9432,0;7.6117,5.695,0;4.3363,5.8416,0;

Duplicates ChEBI182722

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182722.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182722.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182722.sdf

Formula	C₂₀H₃₂O₄
MW	336.47
InChIKey	LDOZOWGJNHIECR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	2.6278
PSA	77.76
MR	96.5034
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.52708
PM7_Total_Energy_ev	-4069.57879
PM7_Electronic_Energy_ev	-34494.02511
PM7_Dipole_Debye	3.42535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.375
PM7_LUMO_Energy_ev	0.548
PM7_COSMO_Area_square_ang	364.5
PM7_COSMO_Volue_cubic_ang	442.31
PM7_Electron_Affinity_ev	-0.548
PM7_Ionization_Energy_ev	9.375
PM7_Energy_Gap_ev	9.923
PM7_Global_Hardness_ev	4.9615
PM7_Global_Softness_ev	0.2015519500151164
PM7_Chemical_Potential_ev	-4.4135
PM7_Electronigativity_ev	4.4135
PM7_Back_Donation_Energy_ev	-1.240375
PM7_Electrophilicity_ev	1.9630134283986698
OPENEYE_Name	(1~{S},2~{R},4~{a}~{S},9~{a}~{S})-1-[(~{Z})-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-6-(hydroxymethyl)-1,2-dimethyl-3,4~{a},5,8,9,9~{a}-hexahydro-2~{H}-benzo[7]annulen-4-one
SMILES	C1=C(CC2C(=O)CC(C(C2CC1)(C)CCC(=CCO)CO)C)CO
Canonical_SMILES	OC/C=C(/CC[C@@]1(C)[C@H](C)CC(=O)[C@@H]2[C@@H]1CCC=C(C2)CO)CO
InChI	1/C20H32O4/c1-14-10-19(24)17-11-16(13-23)4-3-5-18(17)20(14,2)8-6-15(12-22)7-9-21/h4,7,14,17-18,21-23H,3,5-6,8-13H2,1-2H3
InChI_3D	1S/C20H32O4/c1-14-10-19(24)17-11-16(13-23)4-3-5-18(17)20(14,2)8-6-15(12-22)7-9-21/h4,7,14,17-18,21-23H,3,5-6,8-13H2,1-2H3/b15-7-/t14-,17+,18+,20+/m1/s1
AuxInfo	1/0/N:14,15,6,1,9,18,4,20,17,8,7,19,16,12,5,2,10,11,3,13,23,24,22,21/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;s1;s2;s3;s6;s3s7;s9s10;s8;s11s12;s12;s13;s2;s4;s5;s5;s13s18;d3;s16;s17;s19;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s24;/rC:;.436,-.9143,0;3.0837,-1.0052,0;6.4919,3.696,0;5.5075,3.8723,0;.4384,.9159,0;1.4241,-1.1362,0;3.9567,-.5076,0;1.429,1.1418,0;2.2192,-.5026,0;2.222,.5029,0;3.9596,.4979,0;3.0895,1.006,0;5.6819,.1879,0;1.9651,2.347,0;-.1876,-1.696,0;7.1367,4.4604,0;4.8627,3.1079,0;5.168,4.8129,0;4.2179,2.3436,0;3.0794,-2.0052,0;-.8112,-2.4778,0;7.7815,5.2247,0;4.8285,5.7535,0;-.5,.0004,0;6.6617,3.2257,0;-.0492,1.0264,0;.4381,1.4159,0;1.8153,-1.4476,0;1.2082,-1.5872,0;4.4494,-.4226,0;4.1255,-.9782,0;1.2129,1.5927,0;1.821,1.4522,0;1.7691,-.2849,0;2.6549,.2527,0;4.1326,.967,0;5.5933,-.3042,0;5.7705,.68,0;6.174,.0993,0;2.3482,2.6682,0;1.582,2.0257,0;1.6438,2.7301,0;.2032,-2.0078,0;-.5785,-1.3842,0;6.7545,4.7828,0;7.5189,4.138,0;5.2449,2.7855,0;4.4806,3.4303,0;4.6977,4.6431,0;5.6383,4.9826,0;3.8358,2.666,0;4.6001,2.0212,0;-.6287,-2.9432,0;7.6117,5.695,0;4.3363,5.8416,0;
Duplicates	ChEBI182722
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182722.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182722.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182722.sdf