CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183005 (97890)

Formula C₂₇H₄₂O₂

MW 398.63

InChIKey KUUGNMDWOAKHHG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.99

logP 6.654

PSA 40.46

MR 125.767

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.54749

PM7_Total_Energy_ev -4474.44847

PM7_Electronic_Energy_ev -42930.31845

PM7_Dipole_Debye 3.66434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.364

PM7_LUMO_Energy_ev 0.302

PM7_COSMO_Area_square_ang 448.62

PM7_COSMO_Volue_cubic_ang 567.51

PM7_Electron_Affinity_ev -0.302

PM7_Ionization_Energy_ev 8.364

PM7_Energy_Gap_ev 8.666

PM7_Global_Hardness_ev 4.333

PM7_Global_Softness_ev 0.23078698361412417

PM7_Chemical_Potential_ev -4.031

PM7_Electronigativity_ev 4.031

PM7_Back_Donation_Energy_ev -1.08325

PM7_Electrophilicity_ev 1.8750243480267712

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

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

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

InChI 1/C27H42O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,14,20,23,25,28-29H,1,6-10,13,15-18H2,2-5H3

InChI_3D 1S/C27H42O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,14,20,23,25,28-29H,1,6-10,13,15-18H2,2-5H3/b21-11+,22-12-/t20-,23+,25+,27-/m1/s1

AuxInfo 1/0/N:6,20,21,22,19,23,14,24,12,10,8,7,13,1,9,25,15,11,3,26,5,4,17,2,16,27,18,28,29/E:(3,4)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d3;w4;w5s7;s1;s3;s4;s5;s10;s12;s14;s5s9;s11s13;s2s15s16;s18;;;;;s23;s23;s2s20s24;s21s22s25;s17;s27;s1;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;/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;2.6938,-.3126,0;2.6014,-4.5002,0;.8625,-3.5018,0;;1.7314,-5.0035,0;0,1.0058,0;.868,1.5137,0;1.736,-.0013,0;.8575,-4.5069,0;1.736,1.0058,0;1.9242,2.7457,0;4.1857,2.6721,0;5.4219,6.4763,0;4.7799,7.7364,0;3.8527,4.8832,0;3.5437,3.9322,0;4.1618,5.8343,0;3.2346,2.9811,0;4.4708,6.7853,0;-.8656,-4.2011,0;3.5198,7.0944,0;3.7858,.5022,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;3.1268,-.5626,0;2.4904,-.7694,0;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;.5459,1.8961,0;1.1901,1.8961,0;1.3035,.2496,0;.6878,-4.9772,0;1.4271,2.7994,0;2.4213,2.6919,0;1.9779,3.2428,0;4.3402,3.1476,0;4.0312,2.1966,0;4.6612,2.5176,0;5.2674,6.0007,0;5.5764,6.9518,0;5.8974,6.3217,0;4.3044,7.8909,0;5.2554,7.5818,0;4.9344,8.2119,0;3.3772,5.0377,0;4.3283,4.7287,0;4.0192,3.7777,0;3.0682,4.0867,0;3.6863,5.9888,0;4.6373,5.6797,0;2.7591,3.1357,0;-1.1874,-4.5838,0;3.4159,7.5834,0;

Duplicates ChEBI183005

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183005.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183005.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183005.sdf

Formula	C₂₇H₄₂O₂
MW	398.63
InChIKey	KUUGNMDWOAKHHG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.99
logP	6.654
PSA	40.46
MR	125.767
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.54749
PM7_Total_Energy_ev	-4474.44847
PM7_Electronic_Energy_ev	-42930.31845
PM7_Dipole_Debye	3.66434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.364
PM7_LUMO_Energy_ev	0.302
PM7_COSMO_Area_square_ang	448.62
PM7_COSMO_Volue_cubic_ang	567.51
PM7_Electron_Affinity_ev	-0.302
PM7_Ionization_Energy_ev	8.364
PM7_Energy_Gap_ev	8.666
PM7_Global_Hardness_ev	4.333
PM7_Global_Softness_ev	0.23078698361412417
PM7_Chemical_Potential_ev	-4.031
PM7_Electronigativity_ev	4.031
PM7_Back_Donation_Energy_ev	-1.08325
PM7_Electrophilicity_ev	1.8750243480267712
OPENEYE_Name	(1~{S},3~{Z})-3-[(2~{E})-2-[(3~{a}~{S},7~{a}~{S})-1-[(1~{R})-5-hydroxy-1,5-dimethyl-hexyl]-7~{a}-methyl-3~{a},5,6,7-tetrahydro-3~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol
SMILES	C1=C(C2(CCCC(=CC=C3C(=C)CCC(C3)O)C2C1)C)C(C)CCCC(C)(C)O
Canonical_SMILES	O[C@H]1CCC(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC=C3[C@@H](CCCC(O)(C)C)C)C)/C1
InChI	1/C27H42O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,14,20,23,25,28-29H,1,6-10,13,15-18H2,2-5H3
InChI_3D	1S/C27H42O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,14,20,23,25,28-29H,1,6-10,13,15-18H2,2-5H3/b21-11+,22-12-/t20-,23+,25+,27-/m1/s1
AuxInfo	1/0/N:6,20,21,22,19,23,14,24,12,10,8,7,13,1,9,25,15,11,3,26,5,4,17,2,16,27,18,28,29/E:(3,4)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d3;w4;w5s7;s1;s3;s4;s5;s10;s12;s14;s5s9;s11s13;s2s15s16;s18;;;;;s23;s23;s2s20s24;s21s22s25;s17;s27;s1;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;/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;2.6938,-.3126,0;2.6014,-4.5002,0;.8625,-3.5018,0;;1.7314,-5.0035,0;0,1.0058,0;.868,1.5137,0;1.736,-.0013,0;.8575,-4.5069,0;1.736,1.0058,0;1.9242,2.7457,0;4.1857,2.6721,0;5.4219,6.4763,0;4.7799,7.7364,0;3.8527,4.8832,0;3.5437,3.9322,0;4.1618,5.8343,0;3.2346,2.9811,0;4.4708,6.7853,0;-.8656,-4.2011,0;3.5198,7.0944,0;3.7858,.5022,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;3.1268,-.5626,0;2.4904,-.7694,0;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;.5459,1.8961,0;1.1901,1.8961,0;1.3035,.2496,0;.6878,-4.9772,0;1.4271,2.7994,0;2.4213,2.6919,0;1.9779,3.2428,0;4.3402,3.1476,0;4.0312,2.1966,0;4.6612,2.5176,0;5.2674,6.0007,0;5.5764,6.9518,0;5.8974,6.3217,0;4.3044,7.8909,0;5.2554,7.5818,0;4.9344,8.2119,0;3.3772,5.0377,0;4.3283,4.7287,0;4.0192,3.7777,0;3.0682,4.0867,0;3.6863,5.9888,0;4.6373,5.6797,0;2.7591,3.1357,0;-1.1874,-4.5838,0;3.4159,7.5834,0;
Duplicates	ChEBI183005
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183005.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183005.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183005.sdf