CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05295 (5393)

Formula C₃₀H₅₀O₅

MW 490.72

InChIKey FZEXGDDBXLBRTD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 87

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 7

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 5.0822

PSA 90.15

MR 144.07

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.36042

PM7_Total_Energy_ev -5836.87082

PM7_Electronic_Energy_ev -57326.72808

PM7_Dipole_Debye 3.74979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.452

PM7_LUMO_Energy_ev 0.13

PM7_COSMO_Area_square_ang 546.88

PM7_COSMO_Volue_cubic_ang 666.6

PM7_Electron_Affinity_ev -0.13

PM7_Ionization_Energy_ev 8.452

PM7_Energy_Gap_ev 8.582

PM7_Global_Hardness_ev 4.291

PM7_Global_Softness_ev 0.23304591004427871

PM7_Chemical_Potential_ev -4.161

PM7_Electronigativity_ev 4.161

PM7_Back_Donation_Energy_ev -1.07275

PM7_Electrophilicity_ev 2.017469237939874

OPENEYE_Name (1~{R},2~{R},3~{R},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-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]-2-(3-hydroxypropoxy)-4-methylene-cyclohexane-1,3-diol

SMILES C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)CC(C(C1O)OCCCO)O

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

InChI 1/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3

InChI_3D 1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28-,30-/m1/s1

AuxInfo 1/0/N:20,4,21,22,19,23,9,26,24,8,6,5,11,10,25,12,27,28,7,29,1,3,2,15,14,16,13,17,30,18,33,32,31,34,35/E:(3,4)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;s1;s3s10;s11;s7;s13s16;s12s14s15;s18;;;;;s23;s23;;s26;s26;s15s20s24;s21s22s25;s13;s16;s27;s30;s17s28;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;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s32;s33;s34;/rC:-.8672,-3.4944,0;.0006,-2.9974,0;.868,-.4979,0;-1.7322,-2.9927,0;.0011,-1.9974,0;.8674,-1.4979,0;.8678,-3.4954,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;-.8678,-4.4996,0;1.736,-.0013,0;2.6938,1.3168,0;.8672,-4.5006,0;-.0006,-5.0078,0;1.736,1.0058,0;2.545,.4179,0;2.8957,3.3222,0;1.2691,6.9766,0;-.0511,7.4835,0;1.1688,4.7427,0;1.5755,3.8291,0;.7622,5.6563,0;-2.4183,-7.8744,0;-3.063,-8.6388,0;-1.7736,-7.11,0;1.9822,2.9156,0;.3555,6.5699,0;-1.8521,-4.3235,0;1.4713,-6.143,0;-3.7077,-9.4032,0;-.558,6.1632,0;-1.1288,-6.3455,0;-1.7312,-2.4927,0;-2.1657,-3.2418,0;-.4317,-1.7472,0;1.3003,-1.7481,0;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;-1.0409,-4.9687,0;1.3035,.2496,0;3.1268,1.5668,0;1.3595,-4.4131,0;.3214,-5.3904,0;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;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;.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;-2.0361,-8.1967,0;-2.8005,-7.552,0;-3.4452,-8.3164,0;-2.6808,-8.9611,0;-1.3914,-7.4323,0;-2.1558,-6.7876,0;1.5254,2.7122,0;-2.1745,-4.7057,0;1.964,-6.2282,0;-4.1999,-9.3151,0;-.9625,6.4572,0;

Duplicates DB05295

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05295.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05295.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05295.sdf

Formula	C₃₀H₅₀O₅
MW	490.72
InChIKey	FZEXGDDBXLBRTD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	87
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	7
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	5.0822
PSA	90.15
MR	144.07
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.36042
PM7_Total_Energy_ev	-5836.87082
PM7_Electronic_Energy_ev	-57326.72808
PM7_Dipole_Debye	3.74979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.452
PM7_LUMO_Energy_ev	0.13
PM7_COSMO_Area_square_ang	546.88
PM7_COSMO_Volue_cubic_ang	666.6
PM7_Electron_Affinity_ev	-0.13
PM7_Ionization_Energy_ev	8.452
PM7_Energy_Gap_ev	8.582
PM7_Global_Hardness_ev	4.291
PM7_Global_Softness_ev	0.23304591004427871
PM7_Chemical_Potential_ev	-4.161
PM7_Electronigativity_ev	4.161
PM7_Back_Donation_Energy_ev	-1.07275
PM7_Electrophilicity_ev	2.017469237939874
OPENEYE_Name	(1~{R},2~{R},3~{R},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-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]-2-(3-hydroxypropoxy)-4-methylene-cyclohexane-1,3-diol
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)CC(C(C1O)OCCCO)O
Canonical_SMILES	OCCCO[C@@H]1[C@H](O)C/C(=C/C=C/2CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)/C(=C)[C@H]1O
InChI	1/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3
InChI_3D	1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28-,30-/m1/s1
AuxInfo	1/0/N:20,4,21,22,19,23,9,26,24,8,6,5,11,10,25,12,27,28,7,29,1,3,2,15,14,16,13,17,30,18,33,32,31,34,35/E:(3,4)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;s1;s3s10;s11;s7;s13s16;s12s14s15;s18;;;;;s23;s23;;s26;s26;s15s20s24;s21s22s25;s13;s16;s27;s30;s17s28;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;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s32;s33;s34;/rC:-.8672,-3.4944,0;.0006,-2.9974,0;.868,-.4979,0;-1.7322,-2.9927,0;.0011,-1.9974,0;.8674,-1.4979,0;.8678,-3.4954,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;-.8678,-4.4996,0;1.736,-.0013,0;2.6938,1.3168,0;.8672,-4.5006,0;-.0006,-5.0078,0;1.736,1.0058,0;2.545,.4179,0;2.8957,3.3222,0;1.2691,6.9766,0;-.0511,7.4835,0;1.1688,4.7427,0;1.5755,3.8291,0;.7622,5.6563,0;-2.4183,-7.8744,0;-3.063,-8.6388,0;-1.7736,-7.11,0;1.9822,2.9156,0;.3555,6.5699,0;-1.8521,-4.3235,0;1.4713,-6.143,0;-3.7077,-9.4032,0;-.558,6.1632,0;-1.1288,-6.3455,0;-1.7312,-2.4927,0;-2.1657,-3.2418,0;-.4317,-1.7472,0;1.3003,-1.7481,0;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;-1.0409,-4.9687,0;1.3035,.2496,0;3.1268,1.5668,0;1.3595,-4.4131,0;.3214,-5.3904,0;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;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;.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;-2.0361,-8.1967,0;-2.8005,-7.552,0;-3.4452,-8.3164,0;-2.6808,-8.9611,0;-1.3914,-7.4323,0;-2.1558,-6.7876,0;1.5254,2.7122,0;-2.1745,-4.7057,0;1.964,-6.2282,0;-4.1999,-9.3151,0;-.9625,6.4572,0;
Duplicates	DB05295
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05295.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05295.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05295.sdf