CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33279 (10558)

Formula C₂₉H₄₈O

MW 412.7

InChIKey RMDJVOZETBHEAR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 8.09

logP 8.2551

PSA 20.23

MR 134.655

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.98347

PM7_Total_Energy_ev -4506.40037

PM7_Electronic_Energy_ev -45842.05532

PM7_Dipole_Debye 1.928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.393

PM7_LUMO_Energy_ev 0.273

PM7_COSMO_Area_square_ang 470.33

PM7_COSMO_Volue_cubic_ang 596.74

PM7_Electron_Affinity_ev -0.273

PM7_Ionization_Energy_ev 8.393

PM7_Energy_Gap_ev 8.666

PM7_Global_Hardness_ev 4.333

PM7_Global_Softness_ev 0.23078698361412417

PM7_Chemical_Potential_ev -4.06

PM7_Electronigativity_ev 4.06

PM7_Back_Donation_Energy_ev -1.08325

PM7_Electrophilicity_ev 1.9021001615508886

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

SMILES C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCC(CC)C(C)C)C)CC(CC1)O

Canonical_SMILES CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)CCC1=C)C

InChI 1/C29H48O/c1-7-23(20(2)3)12-10-22(5)27-16-17-28-24(9-8-18-29(27,28)6)13-14-25-19-26(30)15-11-21(25)4/h13-14,20,22-23,26-28,30H,4,7-12,15-19H2,1-3,5-6H3

InChI_3D 1S/C29H48O/c1-7-23(20(2)3)12-10-22(5)27-16-17-28-24(9-8-18-29(27,28)6)13-14-25-19-26(30)15-11-21(25)4/h13-14,20,22-23,26-28,30H,4,7-12,15-19H2,1-3,5-6H3/b24-13+,25-14-/t22-,23-,26+,27-,28+,29-/m1/s1

AuxInfo 1/0/N:20,22,23,4,21,19,24,11,9,25,7,26,6,5,10,13,12,14,8,28,1,27,29,3,2,17,16,15,18,30/E:(2,3)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s1;s2;s3;s7;s9;;s12;s11;s3s12;s13;s8s10;s14s15s16;s18;;;;;s20;;s25;s16s21s25;s22s23;s24s26s28;s17;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;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;s28;s29;s30;/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;2.6014,-4.5002,0;.8625,-3.5018,0;;1.7314,-5.0035,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;2.5894,6.4696,0;2.8957,3.3222,0;-.5581,6.1632,0;-.0511,7.4835,0;1.6758,6.063,0;1.5755,3.8291,0;1.1688,4.7427,0;1.9822,2.9156,0;.3555,6.5699,0;.7622,5.6563,0;-.8656,-4.2011,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;2.7733,-4.9697,0;3.0936,-4.412,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;1.4118,-5.3881,0;2.0539,-5.3856,0;-.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;1.3035,.2496,0;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.386,6.9264,0;2.7927,6.0128,0;3.0461,6.673,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;-.3547,5.7064,0;-.7614,6.62,0;-1.0148,5.9599,0;-.5079,7.2801,0;.4057,7.6868,0;-.2545,7.9403,0;1.8791,5.6062,0;1.4724,6.5198,0;2.0323,4.0325,0;1.1187,3.6258,0;.7121,4.5394,0;1.6256,4.9461,0;1.5254,2.7122,0;.8123,6.7732,0;.3054,5.453,0;-1.1874,-4.5838,0;

Duplicates ChEBI33279

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33279.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33279.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33279.sdf

Formula	C₂₉H₄₈O
MW	412.7
InChIKey	RMDJVOZETBHEAR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	8.09
logP	8.2551
PSA	20.23
MR	134.655
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.98347
PM7_Total_Energy_ev	-4506.40037
PM7_Electronic_Energy_ev	-45842.05532
PM7_Dipole_Debye	1.928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.393
PM7_LUMO_Energy_ev	0.273
PM7_COSMO_Area_square_ang	470.33
PM7_COSMO_Volue_cubic_ang	596.74
PM7_Electron_Affinity_ev	-0.273
PM7_Ionization_Energy_ev	8.393
PM7_Energy_Gap_ev	8.666
PM7_Global_Hardness_ev	4.333
PM7_Global_Softness_ev	0.23078698361412417
PM7_Chemical_Potential_ev	-4.06
PM7_Electronigativity_ev	4.06
PM7_Back_Donation_Energy_ev	-1.08325
PM7_Electrophilicity_ev	1.9021001615508886
OPENEYE_Name	(1~{S},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R},4~{R})-4-ethyl-1,5-dimethyl-hexyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCC(CC)C(C)C)C)CC(CC1)O
Canonical_SMILES	CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)CCC1=C)C
InChI	1/C29H48O/c1-7-23(20(2)3)12-10-22(5)27-16-17-28-24(9-8-18-29(27,28)6)13-14-25-19-26(30)15-11-21(25)4/h13-14,20,22-23,26-28,30H,4,7-12,15-19H2,1-3,5-6H3
InChI_3D	1S/C29H48O/c1-7-23(20(2)3)12-10-22(5)27-16-17-28-24(9-8-18-29(27,28)6)13-14-25-19-26(30)15-11-21(25)4/h13-14,20,22-23,26-28,30H,4,7-12,15-19H2,1-3,5-6H3/b24-13+,25-14-/t22-,23-,26+,27-,28+,29-/m1/s1
AuxInfo	1/0/N:20,22,23,4,21,19,24,11,9,25,7,26,6,5,10,13,12,14,8,28,1,27,29,3,2,17,16,15,18,30/E:(2,3)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s1;s2;s3;s7;s9;;s12;s11;s3s12;s13;s8s10;s14s15s16;s18;;;;;s20;;s25;s16s21s25;s22s23;s24s26s28;s17;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;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;s28;s29;s30;/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;2.6014,-4.5002,0;.8625,-3.5018,0;;1.7314,-5.0035,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;2.5894,6.4696,0;2.8957,3.3222,0;-.5581,6.1632,0;-.0511,7.4835,0;1.6758,6.063,0;1.5755,3.8291,0;1.1688,4.7427,0;1.9822,2.9156,0;.3555,6.5699,0;.7622,5.6563,0;-.8656,-4.2011,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;2.7733,-4.9697,0;3.0936,-4.412,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;1.4118,-5.3881,0;2.0539,-5.3856,0;-.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;1.3035,.2496,0;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.386,6.9264,0;2.7927,6.0128,0;3.0461,6.673,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;-.3547,5.7064,0;-.7614,6.62,0;-1.0148,5.9599,0;-.5079,7.2801,0;.4057,7.6868,0;-.2545,7.9403,0;1.8791,5.6062,0;1.4724,6.5198,0;2.0323,4.0325,0;1.1187,3.6258,0;.7121,4.5394,0;1.6256,4.9461,0;1.5254,2.7122,0;.8123,6.7732,0;.3054,5.453,0;-1.1874,-4.5838,0;
Duplicates	ChEBI33279
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33279.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33279.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33279.sdf