CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47820 (13832)

Formula C₂₃H₃₄O₃

MW 358.52

InChIKey AOVGFTJYESGAEA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 4.3525

PSA 57.53

MR 107.175

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.47499

PM7_Total_Energy_ev -4169.84595

PM7_Electronic_Energy_ev -36376.4433

PM7_Dipole_Debye 3.67738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev 0.046

PM7_COSMO_Area_square_ang 392.23

PM7_COSMO_Volue_cubic_ang 480.91

PM7_Electron_Affinity_ev -0.046

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 8.583

PM7_Global_Hardness_ev 4.2915

PM7_Global_Softness_ev 0.2330187580100198

PM7_Chemical_Potential_ev -4.2455

PM7_Electronigativity_ev 4.2455

PM7_Back_Donation_Energy_ev -1.072875

PM7_Electrophilicity_ev 2.0999965338459745

OPENEYE_Name (3~{R})-3-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-4-[(2~{Z})-2-[(3~{S},5~{R})-3,5-dihydroxy-2-methylene-cyclohexylidene]ethylidene]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]butanal

SMILES C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CC=O)C)CC(CC1O)O

Canonical_SMILES O=CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)C[C@@H](C1=C)O)C

InChI 1/C23H34O3/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,12,15,19-22,25-26H,2,4-5,8-11,13-14H2,1,3H3

InChI_3D 1S/C23H34O3/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,12,15,19-22,25-26H,2,4-5,8-11,13-14H2,1,3H3/b17-6+,18-7-/t15-,19-,20-,21+,22+,23-/m1/s1

AuxInfo 1/0/N:21,4,20,10,9,6,5,12,11,22,13,7,8,14,23,1,3,2,18,17,16,15,19,24,26,25/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;;s2;s3;s9;;s11;s10;;s1s14;s3s11;s12;s8s14;s13s16s17;s19;;s7;s17s21s22;d7;s15;s18;s4;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s25;s26;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;1.1688,4.7427,0;.8625,-3.5018,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;2.8957,3.3222,0;1.5755,3.8291,0;1.9822,2.9156,0;1.7567,5.5517,0;3.203,-6.1435,0;-.8656,-4.2011,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;.6716,4.795,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;1.3035,.2496,0;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;2.0323,4.0325,0;1.1187,3.6258,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;

Duplicates ChEBI47820;ChEBI172588

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47820.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47820.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47820.sdf

Formula	C₂₃H₃₄O₃
MW	358.52
InChIKey	AOVGFTJYESGAEA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	4.3525
PSA	57.53
MR	107.175
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.47499
PM7_Total_Energy_ev	-4169.84595
PM7_Electronic_Energy_ev	-36376.4433
PM7_Dipole_Debye	3.67738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	0.046
PM7_COSMO_Area_square_ang	392.23
PM7_COSMO_Volue_cubic_ang	480.91
PM7_Electron_Affinity_ev	-0.046
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	8.583
PM7_Global_Hardness_ev	4.2915
PM7_Global_Softness_ev	0.2330187580100198
PM7_Chemical_Potential_ev	-4.2455
PM7_Electronigativity_ev	4.2455
PM7_Back_Donation_Energy_ev	-1.072875
PM7_Electrophilicity_ev	2.0999965338459745
OPENEYE_Name	(3~{R})-3-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-4-[(2~{Z})-2-[(3~{S},5~{R})-3,5-dihydroxy-2-methylene-cyclohexylidene]ethylidene]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]butanal
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CC=O)C)CC(CC1O)O
Canonical_SMILES	O=CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)C[C@@H](C1=C)O)C
InChI	1/C23H34O3/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,12,15,19-22,25-26H,2,4-5,8-11,13-14H2,1,3H3
InChI_3D	1S/C23H34O3/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,12,15,19-22,25-26H,2,4-5,8-11,13-14H2,1,3H3/b17-6+,18-7-/t15-,19-,20-,21+,22+,23-/m1/s1
AuxInfo	1/0/N:21,4,20,10,9,6,5,12,11,22,13,7,8,14,23,1,3,2,18,17,16,15,19,24,26,25/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;;s2;s3;s9;;s11;s10;;s1s14;s3s11;s12;s8s14;s13s16s17;s19;;s7;s17s21s22;d7;s15;s18;s4;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s25;s26;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;1.1688,4.7427,0;.8625,-3.5018,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;2.8957,3.3222,0;1.5755,3.8291,0;1.9822,2.9156,0;1.7567,5.5517,0;3.203,-6.1435,0;-.8656,-4.2011,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;.6716,4.795,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;1.3035,.2496,0;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;2.0323,4.0325,0;1.1187,3.6258,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;
Duplicates	ChEBI47820;ChEBI172588
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47820.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47820.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47820.sdf