CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185801 (100390)

Formula C₂₉H₄₄O₃

MW 440.66

InChIKey SFWPJGMGUWDJCE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 6.181

PSA 60.69

MR 136.068

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.92156

PM7_Total_Energy_ev -5041.79892

PM7_Electronic_Energy_ev -48615.25954

PM7_Dipole_Debye 2.05076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.472

PM7_LUMO_Energy_ev 0.105

PM7_COSMO_Area_square_ang 501.19

PM7_COSMO_Volue_cubic_ang 609.63

PM7_Electron_Affinity_ev -0.105

PM7_Ionization_Energy_ev 8.472

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -4.1835

PM7_Electronigativity_ev 4.1835

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 2.040535414480588

OPENEYE_Name (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(3~{a}~{S},7~{a}~{S})-1-[(~{E},1~{R})-7-hydroxy-1,7-dimethyl-oct-5-enyl]-7~{a}-methyl-3~{a},5,6,7-tetrahydro-3~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol

SMILES C1=C(C2(CCCC(=CC=C3C(=C)C(CC(C3)O)O)C2C1)C)C(C)CCCC=CC(C)(C)O

Canonical_SMILES O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC=C3[C@@H](CCC/C=C/C(O)(C)C)C)C)/C1

InChI 1/C29H44O3/c1-20(10-7-6-8-16-28(3,4)32)25-14-15-26-22(11-9-17-29(25,26)5)12-13-23-18-24(30)19-27(31)21(23)2/h8,12-14,16,20,24,26-27,30-32H,2,6-7,9-11,15,17-19H2,1,3-5H3

InChI_3D 1S/C29H44O3/c1-20(10-7-6-8-16-28(3,4)32)25-14-15-26-22(11-9-17-29(25,26)5)12-13-23-18-24(30)19-27(31)21(23)2/h8,12-14,16,20,24,26-27,30-32H,2,6-7,9-11,15,17-19H2,1,3-5H3/b16-8+,22-12+,23-13-/t20-,24-,26+,27+,29-/m1/s1

AuxInfo 1/0/N:22,6,23,24,21,25,26,9,14,27,13,8,7,1,11,10,15,12,16,28,3,5,4,19,2,18,17,29,20,31,30,32/E:(3,4)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d3;w4;w5s7;;w9;s1;s4;s5;s13;s14;;s3s16;s5s11;s12s16;s2s15s18;s20;;;;s9;s25;s26;s2s22s27;s10s23s24;s17;s19;s29;s1;s6;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s31;s32;/rC:3.2858,.5022,0;2.6938,1.3168,0;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;4.2391,6.072,0;5.2172,6.2799,0;2.6938,-.3126,0;.8625,-3.5018,0;;0,1.0058,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;.8575,-4.5069,0;1.736,1.0058,0;1.9242,2.7457,0;3.9539,1.9588,0;4.5752,7.54,0;6.4773,6.9219,0;3.93,5.121,0;3.621,4.1699,0;3.3119,3.2189,0;3.0029,2.2678,0;5.5263,7.231,0;3.203,-6.1435,0;-.8656,-4.2011,0;5.8353,8.182,0;3.7858,.5022,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;3.9045,6.4436,0;5.5518,5.9083,0;3.1268,-.5626,0;2.4904,-.7694,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;.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;.6878,-4.9772,0;1.4271,2.7994,0;2.4213,2.6919,0;1.9779,3.2428,0;4.1084,2.4343,0;3.7994,1.4833,0;4.4294,1.8043,0;4.4207,7.0645,0;4.7297,8.0155,0;4.0997,7.6945,0;6.6318,7.3974,0;6.3228,6.4464,0;6.9528,6.7674,0;4.4055,4.9665,0;3.4545,5.2755,0;3.1454,4.3245,0;4.0965,4.0154,0;3.7874,3.0644,0;2.8364,3.3734,0;2.5273,2.4224,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;5.5008,8.5536,0;

Duplicates ChEBI185801

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185801.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185801.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185801.sdf

Formula	C₂₉H₄₄O₃
MW	440.66
InChIKey	SFWPJGMGUWDJCE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	6.181
PSA	60.69
MR	136.068
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.92156
PM7_Total_Energy_ev	-5041.79892
PM7_Electronic_Energy_ev	-48615.25954
PM7_Dipole_Debye	2.05076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.472
PM7_LUMO_Energy_ev	0.105
PM7_COSMO_Area_square_ang	501.19
PM7_COSMO_Volue_cubic_ang	609.63
PM7_Electron_Affinity_ev	-0.105
PM7_Ionization_Energy_ev	8.472
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-4.1835
PM7_Electronigativity_ev	4.1835
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	2.040535414480588
OPENEYE_Name	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(3~{a}~{S},7~{a}~{S})-1-[(~{E},1~{R})-7-hydroxy-1,7-dimethyl-oct-5-enyl]-7~{a}-methyl-3~{a},5,6,7-tetrahydro-3~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
SMILES	C1=C(C2(CCCC(=CC=C3C(=C)C(CC(C3)O)O)C2C1)C)C(C)CCCC=CC(C)(C)O
Canonical_SMILES	O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC=C3[C@@H](CCC/C=C/C(O)(C)C)C)C)/C1
InChI	1/C29H44O3/c1-20(10-7-6-8-16-28(3,4)32)25-14-15-26-22(11-9-17-29(25,26)5)12-13-23-18-24(30)19-27(31)21(23)2/h8,12-14,16,20,24,26-27,30-32H,2,6-7,9-11,15,17-19H2,1,3-5H3
InChI_3D	1S/C29H44O3/c1-20(10-7-6-8-16-28(3,4)32)25-14-15-26-22(11-9-17-29(25,26)5)12-13-23-18-24(30)19-27(31)21(23)2/h8,12-14,16,20,24,26-27,30-32H,2,6-7,9-11,15,17-19H2,1,3-5H3/b16-8+,22-12+,23-13-/t20-,24-,26+,27+,29-/m1/s1
AuxInfo	1/0/N:22,6,23,24,21,25,26,9,14,27,13,8,7,1,11,10,15,12,16,28,3,5,4,19,2,18,17,29,20,31,30,32/E:(3,4)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d3;w4;w5s7;;w9;s1;s4;s5;s13;s14;;s3s16;s5s11;s12s16;s2s15s18;s20;;;;s9;s25;s26;s2s22s27;s10s23s24;s17;s19;s29;s1;s6;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s31;s32;/rC:3.2858,.5022,0;2.6938,1.3168,0;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;4.2391,6.072,0;5.2172,6.2799,0;2.6938,-.3126,0;.8625,-3.5018,0;;0,1.0058,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;.8575,-4.5069,0;1.736,1.0058,0;1.9242,2.7457,0;3.9539,1.9588,0;4.5752,7.54,0;6.4773,6.9219,0;3.93,5.121,0;3.621,4.1699,0;3.3119,3.2189,0;3.0029,2.2678,0;5.5263,7.231,0;3.203,-6.1435,0;-.8656,-4.2011,0;5.8353,8.182,0;3.7858,.5022,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;3.9045,6.4436,0;5.5518,5.9083,0;3.1268,-.5626,0;2.4904,-.7694,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;.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;.6878,-4.9772,0;1.4271,2.7994,0;2.4213,2.6919,0;1.9779,3.2428,0;4.1084,2.4343,0;3.7994,1.4833,0;4.4294,1.8043,0;4.4207,7.0645,0;4.7297,8.0155,0;4.0997,7.6945,0;6.6318,7.3974,0;6.3228,6.4464,0;6.9528,6.7674,0;4.4055,4.9665,0;3.4545,5.2755,0;3.1454,4.3245,0;4.0965,4.0154,0;3.7874,3.0644,0;2.8364,3.3734,0;2.5273,2.4224,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;5.5008,8.5536,0;
Duplicates	ChEBI185801
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185801.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185801.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185801.sdf