CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191269 (105106)

Formula C₂₉H₄₈O₃

MW 444.7

InChIKey BNJQRWCYMKFGNS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 82

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 7

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 5.92

logP 6.3408

PSA 60.69

MR 137.016

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.23773

PM7_Total_Energy_ev -5097.21451

PM7_Electronic_Energy_ev -50618.44594

PM7_Dipole_Debye 2.42183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.431

PM7_LUMO_Energy_ev 0.137

PM7_COSMO_Area_square_ang 504.55

PM7_COSMO_Volue_cubic_ang 621.33

PM7_Electron_Affinity_ev -0.137

PM7_Ionization_Energy_ev 8.431

PM7_Energy_Gap_ev 8.568

PM7_Global_Hardness_ev 4.284

PM7_Global_Softness_ev 0.2334267040149393

PM7_Chemical_Potential_ev -4.147

PM7_Electronigativity_ev 4.147

PM7_Back_Donation_Energy_ev -1.071

PM7_Electrophilicity_ev 2.0071905929038283

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

SMILES C1(=C)C(=CC=C2CC(CC3(C2CCC3C(C)CCCC(C)(C)O)C)CC)CC(CC1O)O

Canonical_SMILES CC[C@H]1C/C(=CC=C/2C[C@@H](O)C[C@@H](C2=C)O)/[C@H]2[C@@](C1)(C)[C@H](CC2)[C@@H](CCCC(O)(C)C)C

InChI 1/C29H48O3/c1-7-21-15-23(11-10-22-16-24(30)17-27(31)20(22)3)26-13-12-25(29(26,6)18-21)19(2)9-8-14-28(4,5)32/h10-11,19,21,24-27,30-32H,3,7-9,12-18H2,1-2,4-6H3

InChI_3D 1S/C29H48O3/c1-7-21-15-23(11-10-22-16-24(30)17-27(31)20(22)3)26-13-12-25(29(26,6)18-21)19(2)9-8-14-28(4,5)32/h10-11,19,21,24-27,30-32H,3,7-9,12-18H2,1-2,4-6H3/b22-10-,23-11+/t19-,21+,24-,25-,26+,27+,29-/m1/s1

AuxInfo 1/0/N:20,21,4,22,23,19,24,25,26,5,6,10,9,27,8,7,11,12,28,1,15,2,3,17,16,14,13,29,18,31,30,32/E:(4,5)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;;s9;;;s1s11;s3s9;s8s12;s10;s7s11;s12s14s16;s18;;;;;s15s20;;s25;s25;s16s21s26;s22s23s27;s13;s17;s29;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s31;s32;/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;.8625,-3.5018,0;;2.6938,-.3126,0;3.2858,.5022,0;1.7314,-5.0035,0;.868,1.5137,0;2.6014,-4.5002,0;1.736,-.0013,0;0,1.0058,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;-1.9689,.6547,0;2.8957,3.3222,0;1.2691,6.9766,0;-.0511,7.4835,0;-.9845,.8302,0;1.1688,4.7427,0;1.5755,3.8291,0;.7622,5.6563,0;1.9822,2.9156,0;.3555,6.5699,0;3.203,-6.1435,0;-.8656,-4.2011,0;-.558,6.1632,0;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;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;1.4118,-5.3881,0;2.0539,-5.3856,0;.5459,1.8961,0;1.1901,1.8961,0;3.0936,-4.412,0;1.3035,.2496,0;-.1728,1.475,0;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;-1.8812,.1624,0;-2.0567,1.1469,0;-2.4612,.5669,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;1.4724,6.5198,0;1.0658,7.4333,0;1.7259,7.1799,0;.4057,7.6868,0;-.5079,7.2801,0;-.2545,7.9403,0;-.8967,.338,0;-1.0722,1.3225,0;.7121,4.5394,0;1.6256,4.9461,0;2.0323,4.0325,0;1.1187,3.6258,0;.3054,5.453,0;1.219,5.8596,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;-.9625,6.4572,0;

Duplicates ChEBI191269

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191269.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191269.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191269.sdf

Formula	C₂₉H₄₈O₃
MW	444.7
InChIKey	BNJQRWCYMKFGNS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	82
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	7
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	5.92
logP	6.3408
PSA	60.69
MR	137.016
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.23773
PM7_Total_Energy_ev	-5097.21451
PM7_Electronic_Energy_ev	-50618.44594
PM7_Dipole_Debye	2.42183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.431
PM7_LUMO_Energy_ev	0.137
PM7_COSMO_Area_square_ang	504.55
PM7_COSMO_Volue_cubic_ang	621.33
PM7_Electron_Affinity_ev	-0.137
PM7_Ionization_Energy_ev	8.431
PM7_Energy_Gap_ev	8.568
PM7_Global_Hardness_ev	4.284
PM7_Global_Softness_ev	0.2334267040149393
PM7_Chemical_Potential_ev	-4.147
PM7_Electronigativity_ev	4.147
PM7_Back_Donation_Energy_ev	-1.071
PM7_Electrophilicity_ev	2.0071905929038283
OPENEYE_Name	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},6~{S},7~{a}~{R})-6-ethyl-1-[(1~{R})-5-hydroxy-1,5-dimethyl-hexyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
SMILES	C1(=C)C(=CC=C2CC(CC3(C2CCC3C(C)CCCC(C)(C)O)C)CC)CC(CC1O)O
Canonical_SMILES	CC[C@H]1C/C(=CC=C/2C[C@@H](O)C[C@@H](C2=C)O)/[C@H]2[C@@](C1)(C)[C@H](CC2)[C@@H](CCCC(O)(C)C)C
InChI	1/C29H48O3/c1-7-21-15-23(11-10-22-16-24(30)17-27(31)20(22)3)26-13-12-25(29(26,6)18-21)19(2)9-8-14-28(4,5)32/h10-11,19,21,24-27,30-32H,3,7-9,12-18H2,1-2,4-6H3
InChI_3D	1S/C29H48O3/c1-7-21-15-23(11-10-22-16-24(30)17-27(31)20(22)3)26-13-12-25(29(26,6)18-21)19(2)9-8-14-28(4,5)32/h10-11,19,21,24-27,30-32H,3,7-9,12-18H2,1-2,4-6H3/b22-10-,23-11+/t19-,21+,24-,25-,26+,27+,29-/m1/s1
AuxInfo	1/0/N:20,21,4,22,23,19,24,25,26,5,6,10,9,27,8,7,11,12,28,1,15,2,3,17,16,14,13,29,18,31,30,32/E:(4,5)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;;s9;;;s1s11;s3s9;s8s12;s10;s7s11;s12s14s16;s18;;;;;s15s20;;s25;s25;s16s21s26;s22s23s27;s13;s17;s29;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s31;s32;/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;.8625,-3.5018,0;;2.6938,-.3126,0;3.2858,.5022,0;1.7314,-5.0035,0;.868,1.5137,0;2.6014,-4.5002,0;1.736,-.0013,0;0,1.0058,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;-1.9689,.6547,0;2.8957,3.3222,0;1.2691,6.9766,0;-.0511,7.4835,0;-.9845,.8302,0;1.1688,4.7427,0;1.5755,3.8291,0;.7622,5.6563,0;1.9822,2.9156,0;.3555,6.5699,0;3.203,-6.1435,0;-.8656,-4.2011,0;-.558,6.1632,0;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;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;1.4118,-5.3881,0;2.0539,-5.3856,0;.5459,1.8961,0;1.1901,1.8961,0;3.0936,-4.412,0;1.3035,.2496,0;-.1728,1.475,0;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;-1.8812,.1624,0;-2.0567,1.1469,0;-2.4612,.5669,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;1.4724,6.5198,0;1.0658,7.4333,0;1.7259,7.1799,0;.4057,7.6868,0;-.5079,7.2801,0;-.2545,7.9403,0;-.8967,.338,0;-1.0722,1.3225,0;.7121,4.5394,0;1.6256,4.9461,0;2.0323,4.0325,0;1.1187,3.6258,0;.3054,5.453,0;1.219,5.8596,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;-.9625,6.4572,0;
Duplicates	ChEBI191269
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191269.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191269.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191269.sdf