CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186536 (101057)

Formula C₃₂H₄₆O₄

MW 494.71

InChIKey CFIFSLBCJAXYTC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.3

logP 6.2077

PSA 69.92

MR 148.171

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.2823

PM7_Total_Energy_ev -5732.76045

PM7_Electronic_Energy_ev -56766.40493

PM7_Dipole_Debye 3.08615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.496

PM7_LUMO_Energy_ev 0.086

PM7_COSMO_Area_square_ang 540.9

PM7_COSMO_Volue_cubic_ang 661.52

PM7_Electron_Affinity_ev -0.086

PM7_Ionization_Energy_ev 8.496

PM7_Energy_Gap_ev 8.582

PM7_Global_Hardness_ev 4.291

PM7_Global_Softness_ev 0.23304591004427871

PM7_Chemical_Potential_ev -4.205

PM7_Electronigativity_ev 4.205

PM7_Back_Donation_Energy_ev -1.07275

PM7_Electrophilicity_ev 2.060361803775344

OPENEYE_Name (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R})-2-[[3-(1-hydroxy-1-methyl-ethyl)phenyl]methoxy]-1-methyl-ethyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol

SMILES c1cc(cc(c1)C(C)(C)O)COCC(C2CCC3C2(CCCC3=CC=C4C(=C)C(CC(C4)O)O)C)C

Canonical_SMILES O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](COCc2cccc(c2)C(O)(C)C)C)C)/C1

InChI 1/C32H46O4/c1-21(19-36-20-23-8-6-10-26(16-23)31(3,4)35)28-13-14-29-24(9-7-15-32(28,29)5)11-12-25-17-27(33)18-30(34)22(25)2/h6,8,10-12,16,21,27-30,33-35H,2,7,9,13-15,17-20H2,1,3-5H3

InChI_3D 1S/C32H46O4/c1-21(19-36-20-23-8-6-10-26(16-23)31(3,4)35)28-13-14-29-24(9-7-15-32(28,29)5)11-12-25-17-27(33)18-30(34)22(25)2/h6,8,10-12,16,21,27-30,33-35H,2,7,9,13-15,17-20H2,1,3-5H3/b24-11+,25-12-/t21-,27+,28+,29-,30-,32+/m0/s1

AuxInfo 1/0/N:26,10,27,28,25,1,15,2,14,3,12,11,17,16,18,4,13,19,30,29,31,7,5,9,8,6,23,22,21,20,32,24,34,33,35,36/E:(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;;d7;w8;w9s11;s8;s9;s14;;s16;s15;;s7s19;s9s16;s17;s13s19;s18s21s22;s24;;;;s5;;s22s26s30;s6s27s28;s20;s23;s32;s29s30;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s33;s34;s35;/rC:7.6667,3.673,0;6.7513,3.2703,0;7.7733,4.6725,0;6.0481,4.8565,0;5.9415,3.857,0;6.9645,5.2694,0;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;.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;1.8805,3.144,0;8.1445,6.9034,0;6.1558,7.1156,0;5.0279,3.4503,0;3.2007,2.637,0;2.2871,2.2304,0;7.1501,7.0095,0;3.203,-6.1435,0;-.8656,-4.2011,0;7.2562,8.0039,0;4.1143,3.0437,0;8.0703,3.3779,0;6.6983,2.7731,0;8.231,4.8738,0;5.6432,5.1499,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;.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;1.4237,2.9406,0;2.3373,3.3473,0;1.6772,3.6008,0;8.0915,6.4063,0;8.1975,7.4006,0;8.6417,6.8504,0;6.2088,7.6127,0;6.1028,6.6184,0;5.6586,7.1686,0;5.2312,2.9936,0;4.8246,3.9071,0;2.9974,3.0938,0;3.4041,2.1802,0;1.8304,2.0271,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;7.7133,8.2065,0;

Duplicates ChEBI186536

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186536.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186536.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186536.sdf

Formula	C₃₂H₄₆O₄
MW	494.71
InChIKey	CFIFSLBCJAXYTC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.3
logP	6.2077
PSA	69.92
MR	148.171
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.2823
PM7_Total_Energy_ev	-5732.76045
PM7_Electronic_Energy_ev	-56766.40493
PM7_Dipole_Debye	3.08615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.496
PM7_LUMO_Energy_ev	0.086
PM7_COSMO_Area_square_ang	540.9
PM7_COSMO_Volue_cubic_ang	661.52
PM7_Electron_Affinity_ev	-0.086
PM7_Ionization_Energy_ev	8.496
PM7_Energy_Gap_ev	8.582
PM7_Global_Hardness_ev	4.291
PM7_Global_Softness_ev	0.23304591004427871
PM7_Chemical_Potential_ev	-4.205
PM7_Electronigativity_ev	4.205
PM7_Back_Donation_Energy_ev	-1.07275
PM7_Electrophilicity_ev	2.060361803775344
OPENEYE_Name	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R})-2-[[3-(1-hydroxy-1-methyl-ethyl)phenyl]methoxy]-1-methyl-ethyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
SMILES	c1cc(cc(c1)C(C)(C)O)COCC(C2CCC3C2(CCCC3=CC=C4C(=C)C(CC(C4)O)O)C)C
Canonical_SMILES	O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](COCc2cccc(c2)C(O)(C)C)C)C)/C1
InChI	1/C32H46O4/c1-21(19-36-20-23-8-6-10-26(16-23)31(3,4)35)28-13-14-29-24(9-7-15-32(28,29)5)11-12-25-17-27(33)18-30(34)22(25)2/h6,8,10-12,16,21,27-30,33-35H,2,7,9,13-15,17-20H2,1,3-5H3
InChI_3D	1S/C32H46O4/c1-21(19-36-20-23-8-6-10-26(16-23)31(3,4)35)28-13-14-29-24(9-7-15-32(28,29)5)11-12-25-17-27(33)18-30(34)22(25)2/h6,8,10-12,16,21,27-30,33-35H,2,7,9,13-15,17-20H2,1,3-5H3/b24-11+,25-12-/t21-,27+,28+,29-,30-,32+/m0/s1
AuxInfo	1/0/N:26,10,27,28,25,1,15,2,14,3,12,11,17,16,18,4,13,19,30,29,31,7,5,9,8,6,23,22,21,20,32,24,34,33,35,36/E:(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;;d7;w8;w9s11;s8;s9;s14;;s16;s15;;s7s19;s9s16;s17;s13s19;s18s21s22;s24;;;;s5;;s22s26s30;s6s27s28;s20;s23;s32;s29s30;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s33;s34;s35;/rC:7.6667,3.673,0;6.7513,3.2703,0;7.7733,4.6725,0;6.0481,4.8565,0;5.9415,3.857,0;6.9645,5.2694,0;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;.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;1.8805,3.144,0;8.1445,6.9034,0;6.1558,7.1156,0;5.0279,3.4503,0;3.2007,2.637,0;2.2871,2.2304,0;7.1501,7.0095,0;3.203,-6.1435,0;-.8656,-4.2011,0;7.2562,8.0039,0;4.1143,3.0437,0;8.0703,3.3779,0;6.6983,2.7731,0;8.231,4.8738,0;5.6432,5.1499,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;.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;1.4237,2.9406,0;2.3373,3.3473,0;1.6772,3.6008,0;8.0915,6.4063,0;8.1975,7.4006,0;8.6417,6.8504,0;6.2088,7.6127,0;6.1028,6.6184,0;5.6586,7.1686,0;5.2312,2.9936,0;4.8246,3.9071,0;2.9974,3.0938,0;3.4041,2.1802,0;1.8304,2.0271,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;7.7133,8.2065,0;
Duplicates	ChEBI186536
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186536.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186536.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186536.sdf