CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04891 (5251)

Formula C₂₃H₃₆O₂

MW 344.54

InChIKey QSLUXQQUPXBIHH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

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 4.25

logP 5.1735

PSA 40.46

MR 106.975

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.18773

PM7_Total_Energy_ev -3901.91537

PM7_Electronic_Energy_ev -34587.78581

PM7_Dipole_Debye 3.38268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.524

PM7_LUMO_Energy_ev 0.315

PM7_COSMO_Area_square_ang 394.24

PM7_COSMO_Volue_cubic_ang 475.69

PM7_Electron_Affinity_ev -0.315

PM7_Ionization_Energy_ev 8.524

PM7_Energy_Gap_ev 8.839

PM7_Global_Hardness_ev 4.4195

PM7_Global_Softness_ev 0.2262699400384659

PM7_Chemical_Potential_ev -4.1045

PM7_Electronigativity_ev 4.1045

PM7_Back_Donation_Energy_ev -1.104875

PM7_Electrophilicity_ev 1.9059758174001584

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

SMILES C1(=C)C(CC(=CC=C2CCCC3(C2CCC3C(C)CC)C)CC1O)O

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

InChI 1/C23H36O2/c1-5-15(2)19-10-11-20-18(7-6-12-23(19,20)4)9-8-17-13-21(24)16(3)22(25)14-17/h8-9,15,19-22,24-25H,3,5-7,10-14H2,1-2,4H3

InChI_3D 1S/C23H36O2/c1-5-15(2)19-10-11-20-18(7-6-12-23(19,20)4)9-8-17-13-21(24)16(3)22(25)14-17/h8-9,15,19-22,24-25H,3,5-7,10-14H2,1-2,4H3/b18-9+/t15-,19+,20-,21+,22+,23+/m0/s1

AuxInfo 1/0/N:20,21,4,19,22,10,9,5,6,12,11,13,7,8,23,1,2,3,17,14,15,16,18,24,25/E:(13,14)(21,22)(24,25)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;w3s5;s2;s2;s3;s9;;s11;s10;s3s11;s1s7;s1s8;s12;s13s14s17;s18;;;s20;s17s21s22;s15;s16;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s25;/rC:-.0006,-5.0078,0;.0006,-2.9974,0;.868,-.4979,0;-.0011,-6.0078,0;.0011,-1.9974,0;.8674,-1.4979,0;-.8672,-3.4944,0;.8678,-3.4954,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.736,-.0013,0;-.8678,-4.4996,0;.8672,-4.5006,0;2.6938,1.3168,0;1.736,1.0058,0;2.545,.4179,0;1.1688,4.7427,0;2.8957,3.3222,0;1.5755,3.8291,0;1.9822,2.9156,0;-2.5904,-4.1914,0;1.2124,-5.4391,0;-.4343,-6.2576,0;.4317,-6.2581,0;-.4317,-1.7472,0;1.3003,-1.7481,0;-1.0371,-3.0241,0;-1.3598,-3.5805,0;1.3602,-3.582,0;1.0382,-3.0253,0;-.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;1.3035,.2496,0;-1.0409,-4.9687,0;1.3595,-4.4131,0;3.1268,1.5668,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;1.6256,4.9461,0;.7121,4.5394,0;.9655,5.1995,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;1.1187,3.6258,0;2.0323,4.0325,0;1.5254,2.7122,0;-2.9128,-4.5736,0;1.7051,-5.5243,0;

Duplicates DB04891

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04891.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04891.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04891.sdf

Formula	C₂₃H₃₆O₂
MW	344.54
InChIKey	QSLUXQQUPXBIHH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
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	4.25
logP	5.1735
PSA	40.46
MR	106.975
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.18773
PM7_Total_Energy_ev	-3901.91537
PM7_Electronic_Energy_ev	-34587.78581
PM7_Dipole_Debye	3.38268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.524
PM7_LUMO_Energy_ev	0.315
PM7_COSMO_Area_square_ang	394.24
PM7_COSMO_Volue_cubic_ang	475.69
PM7_Electron_Affinity_ev	-0.315
PM7_Ionization_Energy_ev	8.524
PM7_Energy_Gap_ev	8.839
PM7_Global_Hardness_ev	4.4195
PM7_Global_Softness_ev	0.2262699400384659
PM7_Chemical_Potential_ev	-4.1045
PM7_Electronigativity_ev	4.1045
PM7_Back_Donation_Energy_ev	-1.104875
PM7_Electrophilicity_ev	1.9059758174001584
OPENEYE_Name	(1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{S})-1-methylpropyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylene-cyclohexane-1,3-diol
SMILES	C1(=C)C(CC(=CC=C2CCCC3(C2CCC3C(C)CC)C)CC1O)O
Canonical_SMILES	CC[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C1/C[C@@H](O)C(=C)[C@@H](C1)O)C
InChI	1/C23H36O2/c1-5-15(2)19-10-11-20-18(7-6-12-23(19,20)4)9-8-17-13-21(24)16(3)22(25)14-17/h8-9,15,19-22,24-25H,3,5-7,10-14H2,1-2,4H3
InChI_3D	1S/C23H36O2/c1-5-15(2)19-10-11-20-18(7-6-12-23(19,20)4)9-8-17-13-21(24)16(3)22(25)14-17/h8-9,15,19-22,24-25H,3,5-7,10-14H2,1-2,4H3/b18-9+/t15-,19+,20-,21+,22+,23+/m0/s1
AuxInfo	1/0/N:20,21,4,19,22,10,9,5,6,12,11,13,7,8,23,1,2,3,17,14,15,16,18,24,25/E:(13,14)(21,22)(24,25)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;w3s5;s2;s2;s3;s9;;s11;s10;s3s11;s1s7;s1s8;s12;s13s14s17;s18;;;s20;s17s21s22;s15;s16;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s25;/rC:-.0006,-5.0078,0;.0006,-2.9974,0;.868,-.4979,0;-.0011,-6.0078,0;.0011,-1.9974,0;.8674,-1.4979,0;-.8672,-3.4944,0;.8678,-3.4954,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.736,-.0013,0;-.8678,-4.4996,0;.8672,-4.5006,0;2.6938,1.3168,0;1.736,1.0058,0;2.545,.4179,0;1.1688,4.7427,0;2.8957,3.3222,0;1.5755,3.8291,0;1.9822,2.9156,0;-2.5904,-4.1914,0;1.2124,-5.4391,0;-.4343,-6.2576,0;.4317,-6.2581,0;-.4317,-1.7472,0;1.3003,-1.7481,0;-1.0371,-3.0241,0;-1.3598,-3.5805,0;1.3602,-3.582,0;1.0382,-3.0253,0;-.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;1.3035,.2496,0;-1.0409,-4.9687,0;1.3595,-4.4131,0;3.1268,1.5668,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;1.6256,4.9461,0;.7121,4.5394,0;.9655,5.1995,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;1.1187,3.6258,0;2.0323,4.0325,0;1.5254,2.7122,0;-2.9128,-4.5736,0;1.7051,-5.5243,0;
Duplicates	DB04891
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04891.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04891.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04891.sdf