CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15557 (12509)

Formula C₂₈H₄₆O₃

MW 430.67

InChIKey WKTIGYIYJKESCJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 79

Rotat_Bonds 10

Unbranched_Chain 4

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 1

XLogP3 0

XLogP 5.67

logP 6.0948

PSA 60.69

MR 132.209

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.54712

PM7_Total_Energy_ev -4947.23659

PM7_Electronic_Energy_ev -47176.42999

PM7_Dipole_Debye 3.59278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.406

PM7_LUMO_Energy_ev 0.165

PM7_COSMO_Area_square_ang 490.51

PM7_COSMO_Volue_cubic_ang 596.16

PM7_Electron_Affinity_ev -0.165

PM7_Ionization_Energy_ev 8.406

PM7_Energy_Gap_ev 8.571

PM7_Global_Hardness_ev 4.2855

PM7_Global_Softness_ev 0.2333450005833625

PM7_Chemical_Potential_ev -4.1205

PM7_Electronigativity_ev 4.1205

PM7_Back_Donation_Energy_ev -1.071375

PM7_Electrophilicity_ev 1.980926408820441

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

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

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

InChI 1/C28H46O3/c1-19(9-6-7-15-27(3,4)31)24-13-14-25-21(10-8-16-28(24,25)5)11-12-22-17-23(29)18-26(30)20(22)2/h11-12,19,23-26,29-31H,2,6-10,13-18H2,1,3-5H3

InChI_3D 1S/C28H46O3/c1-19(9-6-7-15-27(3,4)31)24-13-14-25-21(10-8-16-28(24,25)5)11-12-22-17-23(29)18-26(30)20(22)2/h11-12,19,23-26,29-31H,2,6-10,13-18H2,1,3-5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,28-/m1/s1

AuxInfo 1/0/N:20,4,21,22,19,23,24,9,25,8,6,5,11,10,26,12,7,13,27,1,3,2,17,16,15,14,28,18,30,29,31/E:(3,4)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;s18;;;;;s23;s23;s24;s16s20s25;s21s22s26;s14;s17;s28;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;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;s31;/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;.8625,-3.5018,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;3.2007,2.637,0;-.6597,6.3916,0;-.1528,7.7119,0;1.4738,4.0575,0;1.0672,4.9711,0;1.8805,3.144,0;.6605,5.8847,0;2.2871,2.2304,0;.2539,6.7983,0;3.203,-6.1435,0;-.8656,-4.2011,0;1.1674,7.2049,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;.692,-3.0317,0;.3699,-3.5871,0;-.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;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;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;2.9974,3.0938,0;3.4041,2.1802,0;3.6575,2.8404,0;-.4564,5.9348,0;-.863,6.8484,0;-1.1165,6.1883,0;-.6096,7.5085,0;.304,7.9152,0;-.3561,8.1687,0;1.9306,4.2609,0;1.017,3.8542,0;.6104,4.7678,0;1.524,5.1745,0;2.3373,3.3473,0;1.4237,2.9406,0;.2037,5.6814,0;1.1173,6.088,0;1.8304,2.0271,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;1.2198,7.7022,0;

Duplicates DB15557

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15557.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15557.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15557.sdf

Formula	C₂₈H₄₆O₃
MW	430.67
InChIKey	WKTIGYIYJKESCJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	79
Rotat_Bonds	10
Unbranched_Chain	4
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	1
XLogP3	0
XLogP	5.67
logP	6.0948
PSA	60.69
MR	132.209
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.54712
PM7_Total_Energy_ev	-4947.23659
PM7_Electronic_Energy_ev	-47176.42999
PM7_Dipole_Debye	3.59278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.406
PM7_LUMO_Energy_ev	0.165
PM7_COSMO_Area_square_ang	490.51
PM7_COSMO_Volue_cubic_ang	596.16
PM7_Electron_Affinity_ev	-0.165
PM7_Ionization_Energy_ev	8.406
PM7_Energy_Gap_ev	8.571
PM7_Global_Hardness_ev	4.2855
PM7_Global_Softness_ev	0.2333450005833625
PM7_Chemical_Potential_ev	-4.1205
PM7_Electronigativity_ev	4.1205
PM7_Back_Donation_Energy_ev	-1.071375
PM7_Electrophilicity_ev	1.980926408820441
OPENEYE_Name	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R})-6-hydroxy-1,6-dimethyl-heptyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCCCC(C)(C)O)C)CC(CC1O)O
Canonical_SMILES	O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCCC(O)(C)C)C)C)/C1
InChI	1/C28H46O3/c1-19(9-6-7-15-27(3,4)31)24-13-14-25-21(10-8-16-28(24,25)5)11-12-22-17-23(29)18-26(30)20(22)2/h11-12,19,23-26,29-31H,2,6-10,13-18H2,1,3-5H3
InChI_3D	1S/C28H46O3/c1-19(9-6-7-15-27(3,4)31)24-13-14-25-21(10-8-16-28(24,25)5)11-12-22-17-23(29)18-26(30)20(22)2/h11-12,19,23-26,29-31H,2,6-10,13-18H2,1,3-5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,28-/m1/s1
AuxInfo	1/0/N:20,4,21,22,19,23,24,9,25,8,6,5,11,10,26,12,7,13,27,1,3,2,17,16,15,14,28,18,30,29,31/E:(3,4)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;s18;;;;;s23;s23;s24;s16s20s25;s21s22s26;s14;s17;s28;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;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;s31;/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;.8625,-3.5018,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;3.2007,2.637,0;-.6597,6.3916,0;-.1528,7.7119,0;1.4738,4.0575,0;1.0672,4.9711,0;1.8805,3.144,0;.6605,5.8847,0;2.2871,2.2304,0;.2539,6.7983,0;3.203,-6.1435,0;-.8656,-4.2011,0;1.1674,7.2049,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;.692,-3.0317,0;.3699,-3.5871,0;-.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;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;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;2.9974,3.0938,0;3.4041,2.1802,0;3.6575,2.8404,0;-.4564,5.9348,0;-.863,6.8484,0;-1.1165,6.1883,0;-.6096,7.5085,0;.304,7.9152,0;-.3561,8.1687,0;1.9306,4.2609,0;1.017,3.8542,0;.6104,4.7678,0;1.524,5.1745,0;2.3373,3.3473,0;1.4237,2.9406,0;.2037,5.6814,0;1.1173,6.088,0;1.8304,2.0271,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;1.2198,7.7022,0;
Duplicates	DB15557
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15557.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15557.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15557.sdf