CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04796 (5127)

Formula C₂₆H₄₀O₃

MW 400.6

InChIKey HHGRMHMXKPQNGF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 3

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 0

XLogP3 0

XLogP 4.08

logP 4.7618

PSA 60.69

MR 121.231

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.6539

PM7_Total_Energy_ev -4619.45737

PM7_Electronic_Energy_ev -42616.5575

PM7_Dipole_Debye 4.2991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev 0.352

PM7_COSMO_Area_square_ang 445

PM7_COSMO_Volue_cubic_ang 552.01

PM7_Electron_Affinity_ev -0.352

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 8.846

PM7_Global_Hardness_ev 4.423

PM7_Global_Softness_ev 0.22609088853719195

PM7_Chemical_Potential_ev -4.071

PM7_Electronigativity_ev 4.071

PM7_Back_Donation_Energy_ev -1.10575

PM7_Electrophilicity_ev 1.873506782726656

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

SMILES C(#CC(C)(C)O)CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C)C

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

InChI 1/C26H40O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,6-8,11-12,14-17H2,1-4H3

InChI_3D 1S/C26H40O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,6-8,11-12,14-17H2,1-4H3/b20-10+/t18-,21-,22-,23-,24-,26-/m1/s1

AuxInfo 1/0/N:21,22,23,20,1,10,24,9,5,6,12,11,2,13,7,8,14,25,3,4,17,18,16,15,26,19,27,28,29/E:(2,3)(15,16)(21,22)(27,28)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;w4s5;s3;s3;s4;s9;;s11;s10;;s4s11;s12;s7s14;s8s14;s13s15s16;s19;;;;s1;s16s21s24;s2s22s23;s17;s18;s26;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s27;s28;s29;/rC:1.1688,4.7427,0;.7622,5.6563,0;1.7326,-2.9984,0;.868,-.4979,0;1.7332,-1.9984,0;.8674,-1.4979,0;2.5998,-3.4964,0;.8648,-3.4954,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.7315,-5.0088,0;1.736,-.0013,0;2.6938,1.3168,0;2.5993,-4.5016,0;.8643,-4.5006,0;1.736,1.0058,0;2.545,.4179,0;2.8957,3.3222,0;-.5581,6.1632,0;1.2691,6.9765,0;1.5755,3.8291,0;1.9822,2.9156,0;.3555,6.5699,0;4.3223,-4.1953,0;.2583,-6.1424,0;-.0511,7.4835,0;2.1663,-1.7486,0;.4343,-1.7477,0;2.7702,-3.0263,0;3.0923,-3.583,0;.3723,-3.5815,0;.695,-3.0251,0;-.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;2.0534,-5.3914,0;1.4091,-5.391,0;1.3035,.2496,0;3.1268,1.5668,0;2.7719,-4.9708,0;.3721,-4.4125,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;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;1.0658,7.4333,0;1.4724,6.5198,0;1.7259,7.1799,0;2.0323,4.0325,0;1.1187,3.6258,0;1.5254,2.7122,0;4.6442,-4.5778,0;-.2344,-6.227,0;-.5484,7.5358,0;

Duplicates DB04796

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04796.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04796.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04796.sdf

Formula	C₂₆H₄₀O₃
MW	400.6
InChIKey	HHGRMHMXKPQNGF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	3
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	0
XLogP3	0
XLogP	4.08
logP	4.7618
PSA	60.69
MR	121.231
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.6539
PM7_Total_Energy_ev	-4619.45737
PM7_Electronic_Energy_ev	-42616.5575
PM7_Dipole_Debye	4.2991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	0.352
PM7_COSMO_Area_square_ang	445
PM7_COSMO_Volue_cubic_ang	552.01
PM7_Electron_Affinity_ev	-0.352
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	8.846
PM7_Global_Hardness_ev	4.423
PM7_Global_Softness_ev	0.22609088853719195
PM7_Chemical_Potential_ev	-4.071
PM7_Electronigativity_ev	4.071
PM7_Back_Donation_Energy_ev	-1.10575
PM7_Electrophilicity_ev	1.873506782726656
OPENEYE_Name	(1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{R},7~{a}~{R})-1-[(1~{R})-5-hydroxy-1,5-dimethyl-hex-3-ynyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
SMILES	C(#CC(C)(C)O)CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C)C
Canonical_SMILES	O[C@H]1C[C@H](O)C/C(=CC=C2/CCC[C@]3([C@@H]2CC[C@@H]3[C@@H](CC#CC(O)(C)C)C)C)/C1
InChI	1/C26H40O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,6-8,11-12,14-17H2,1-4H3
InChI_3D	1S/C26H40O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,6-8,11-12,14-17H2,1-4H3/b20-10+/t18-,21-,22-,23-,24-,26-/m1/s1
AuxInfo	1/0/N:21,22,23,20,1,10,24,9,5,6,12,11,2,13,7,8,14,25,3,4,17,18,16,15,26,19,27,28,29/E:(2,3)(15,16)(21,22)(27,28)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;w4s5;s3;s3;s4;s9;;s11;s10;;s4s11;s12;s7s14;s8s14;s13s15s16;s19;;;;s1;s16s21s24;s2s22s23;s17;s18;s26;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s27;s28;s29;/rC:1.1688,4.7427,0;.7622,5.6563,0;1.7326,-2.9984,0;.868,-.4979,0;1.7332,-1.9984,0;.8674,-1.4979,0;2.5998,-3.4964,0;.8648,-3.4954,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.7315,-5.0088,0;1.736,-.0013,0;2.6938,1.3168,0;2.5993,-4.5016,0;.8643,-4.5006,0;1.736,1.0058,0;2.545,.4179,0;2.8957,3.3222,0;-.5581,6.1632,0;1.2691,6.9765,0;1.5755,3.8291,0;1.9822,2.9156,0;.3555,6.5699,0;4.3223,-4.1953,0;.2583,-6.1424,0;-.0511,7.4835,0;2.1663,-1.7486,0;.4343,-1.7477,0;2.7702,-3.0263,0;3.0923,-3.583,0;.3723,-3.5815,0;.695,-3.0251,0;-.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;2.0534,-5.3914,0;1.4091,-5.391,0;1.3035,.2496,0;3.1268,1.5668,0;2.7719,-4.9708,0;.3721,-4.4125,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;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;1.0658,7.4333,0;1.4724,6.5198,0;1.7259,7.1799,0;2.0323,4.0325,0;1.1187,3.6258,0;1.5254,2.7122,0;4.6442,-4.5778,0;-.2344,-6.227,0;-.5484,7.5358,0;
Duplicates	DB04796
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04796.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04796.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04796.sdf