CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191275 (105114)

Formula C₃₂H₄₂O₃

MW 474.68

InChIKey XNNCIMFABXVYGU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 6

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 1

XLogP3 0

XLogP 6.18

logP 6.0426

PSA 60.69

MR 145.248

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.31842

PM7_Total_Energy_ev -5382.44641

PM7_Electronic_Energy_ev -53018.01961

PM7_Dipole_Debye 2.43594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.441

PM7_LUMO_Energy_ev 0.096

PM7_COSMO_Area_square_ang 519.56

PM7_COSMO_Volue_cubic_ang 633.21

PM7_Electron_Affinity_ev -0.096

PM7_Ionization_Energy_ev 8.441

PM7_Energy_Gap_ev 8.537

PM7_Global_Hardness_ev 4.2685

PM7_Global_Softness_ev 0.23427433524657373

PM7_Chemical_Potential_ev -4.1725

PM7_Electronigativity_ev 4.1725

PM7_Back_Donation_Energy_ev -1.067125

PM7_Electrophilicity_ev 2.0393295361368162

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

SMILES C(#CC(C1CCC2C1(CCCC2=CC=C3C(=C)C(CC(C3)O)O)C)C)c4cccc(c4)C(C)(C)O

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](C#Cc2cccc(c2)C(O)(C)C)C)C)/C1

InChI 1/C32H42O3/c1-21(11-12-23-8-6-10-26(18-23)31(3,4)35)28-15-16-29-24(9-7-17-32(28,29)5)13-14-25-19-27(33)20-30(34)22(25)2/h6,8,10,13-14,18,21,27-30,33-35H,2,7,9,15-17,19-20H2,1,3-5H3

InChI_3D 1S/C32H42O3/c1-21(11-12-23-8-6-10-26(18-23)31(3,4)35)28-15-16-29-24(9-7-17-32(28,29)5)13-14-25-19-27(33)20-30(34)22(25)2/h6,8,10,13-14,18,21,27-30,33-35H,2,7,9,15-17,19-20H2,1,3-5H3/b24-13+,25-14-/t21-,27-,28-,29+,30+,32-/m1/s1

AuxInfo 1/0/N:28,12,29,30,27,3,17,4,16,5,2,1,14,13,19,18,20,6,15,21,31,9,7,11,10,8,25,24,23,22,32,26,34,33,35/E:(3,4)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s1s4d6;d5s6;;s9;;d9;w10;w11s13;s10;s11;s16;;s18;s17;;s9s21;s11s18;s19;s15s21;s20s23s24;s26;;;;s2s24s28;s8s29s30;s22;s25;s32;s3;s4;s5;s6;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s33;s34;s35;/rC:3.8093,3.7289,0;2.8957,3.3222,0;6.4481,3.9515,0;5.5327,3.5488,0;6.5547,4.9511,0;4.8295,5.1351,0;4.7229,4.1355,0;5.746,5.5479,0;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;1.5755,3.8291,0;6.9259,7.182,0;4.9372,7.3941,0;1.9822,2.9156,0;5.9316,7.288,0;3.203,-6.1435,0;-.8656,-4.2011,0;6.0376,8.2824,0;6.8517,3.6564,0;5.4797,3.0517,0;7.0124,5.1524,0;4.4246,5.4284,0;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;1.1187,3.6258,0;2.0323,4.0325,0;1.3722,4.2859,0;6.8729,6.6848,0;6.979,7.6791,0;7.4231,7.1289,0;4.9902,7.8913,0;4.8842,6.8969,0;4.44,7.4471,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;6.4947,8.485,0;

Duplicates ChEBI191275

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191275.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191275.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191275.sdf

Formula	C₃₂H₄₂O₃
MW	474.68
InChIKey	XNNCIMFABXVYGU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	6
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	1
XLogP3	0
XLogP	6.18
logP	6.0426
PSA	60.69
MR	145.248
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.31842
PM7_Total_Energy_ev	-5382.44641
PM7_Electronic_Energy_ev	-53018.01961
PM7_Dipole_Debye	2.43594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.441
PM7_LUMO_Energy_ev	0.096
PM7_COSMO_Area_square_ang	519.56
PM7_COSMO_Volue_cubic_ang	633.21
PM7_Electron_Affinity_ev	-0.096
PM7_Ionization_Energy_ev	8.441
PM7_Energy_Gap_ev	8.537
PM7_Global_Hardness_ev	4.2685
PM7_Global_Softness_ev	0.23427433524657373
PM7_Chemical_Potential_ev	-4.1725
PM7_Electronigativity_ev	4.1725
PM7_Back_Donation_Energy_ev	-1.067125
PM7_Electrophilicity_ev	2.0393295361368162
OPENEYE_Name	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{S})-3-[3-(1-hydroxy-1-methyl-ethyl)phenyl]-1-methyl-prop-2-ynyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
SMILES	C(#CC(C1CCC2C1(CCCC2=CC=C3C(=C)C(CC(C3)O)O)C)C)c4cccc(c4)C(C)(C)O
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](C#Cc2cccc(c2)C(O)(C)C)C)C)/C1
InChI	1/C32H42O3/c1-21(11-12-23-8-6-10-26(18-23)31(3,4)35)28-15-16-29-24(9-7-17-32(28,29)5)13-14-25-19-27(33)20-30(34)22(25)2/h6,8,10,13-14,18,21,27-30,33-35H,2,7,9,15-17,19-20H2,1,3-5H3
InChI_3D	1S/C32H42O3/c1-21(11-12-23-8-6-10-26(18-23)31(3,4)35)28-15-16-29-24(9-7-17-32(28,29)5)13-14-25-19-27(33)20-30(34)22(25)2/h6,8,10,13-14,18,21,27-30,33-35H,2,7,9,15-17,19-20H2,1,3-5H3/b24-13+,25-14-/t21-,27-,28-,29+,30+,32-/m1/s1
AuxInfo	1/0/N:28,12,29,30,27,3,17,4,16,5,2,1,14,13,19,18,20,6,15,21,31,9,7,11,10,8,25,24,23,22,32,26,34,33,35/E:(3,4)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s1s4d6;d5s6;;s9;;d9;w10;w11s13;s10;s11;s16;;s18;s17;;s9s21;s11s18;s19;s15s21;s20s23s24;s26;;;;s2s24s28;s8s29s30;s22;s25;s32;s3;s4;s5;s6;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s33;s34;s35;/rC:3.8093,3.7289,0;2.8957,3.3222,0;6.4481,3.9515,0;5.5327,3.5488,0;6.5547,4.9511,0;4.8295,5.1351,0;4.7229,4.1355,0;5.746,5.5479,0;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;1.5755,3.8291,0;6.9259,7.182,0;4.9372,7.3941,0;1.9822,2.9156,0;5.9316,7.288,0;3.203,-6.1435,0;-.8656,-4.2011,0;6.0376,8.2824,0;6.8517,3.6564,0;5.4797,3.0517,0;7.0124,5.1524,0;4.4246,5.4284,0;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;1.1187,3.6258,0;2.0323,4.0325,0;1.3722,4.2859,0;6.8729,6.6848,0;6.979,7.6791,0;7.4231,7.1289,0;4.9902,7.8913,0;4.8842,6.8969,0;4.44,7.4471,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;6.4947,8.485,0;
Duplicates	ChEBI191275
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191275.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191275.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191275.sdf