CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06117 (5653)

Formula C₂₈H₄₄O₃

MW 428.65

InChIKey ODZFJAXAEXQSKL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 7

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 4.95

logP 5.7267

PSA 60.69

MR 131.735

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.86396

PM7_Total_Energy_ev -4919.44204

PM7_Electronic_Energy_ev -47985.33397

PM7_Dipole_Debye 1.04026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.465

PM7_LUMO_Energy_ev 0.113

PM7_COSMO_Area_square_ang 471.24

PM7_COSMO_Volue_cubic_ang 591.63

PM7_Electron_Affinity_ev -0.113

PM7_Ionization_Energy_ev 8.465

PM7_Energy_Gap_ev 8.578

PM7_Global_Hardness_ev 4.289

PM7_Global_Softness_ev 0.23315458148752624

PM7_Chemical_Potential_ev -4.176

PM7_Electronigativity_ev 4.176

PM7_Back_Donation_Energy_ev -1.07225

PM7_Electrophilicity_ev 2.0329885754255073

OPENEYE_Name (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(~{E},1~{R},4~{S})-4-hydroxy-1,4,5-trimethyl-hex-2-enyl]-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=CC(C)(C(C)C)O)C)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](/C=C/[C@](C(C)C)(O)C)C)C)/C1

InChI 1/C28H44O3/c1-18(2)28(6,31)15-13-19(3)24-11-12-25-21(8-7-14-27(24,25)5)9-10-22-16-23(29)17-26(30)20(22)4/h9-10,13,15,18-19,23-26,29-31H,4,7-8,11-12,14,16-17H2,1-3,5-6H3

InChI_3D 1S/C28H44O3/c1-18(2)28(6,31)15-13-19(3)24-11-12-25-21(8-7-14-27(24,25)5)9-10-22-16-23(29)17-26(30)20(22)4/h9-10,13,15,18-19,23-26,29-31H,4,7-8,11-12,14,16-17H2,1-3,5-6H3/b15-13+,21-9+,22-10-/t19-,23-,24-,25+,26+,27-,28-/m1/s1

AuxInfo 1/0/N:23,24,22,4,21,25,11,10,6,5,13,12,7,14,8,9,15,27,26,1,3,2,19,18,17,16,20,28,30,29,31/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;;w7;s2;s3;s10;;s12;s11;;s1s15;s3s12;s13;s9s15;s14s17s18;s20;;;;;s7s18s22;s23s24;s8s25s27;s16;s19;s28;s4;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;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;2.8957,3.3222,0;3.7047,2.7344,0;.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;1.5755,3.8291,0;5.9385,2.6341,0;5.4316,1.3139,0;4.2116,4.0546,0;1.9822,2.9156,0;5.0249,2.2274,0;4.6183,3.141,0;3.203,-6.1435,0;-.8656,-4.2011,0;5.5319,3.5477,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;2.948,3.8195,0;3.6524,2.2371,0;.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;1.1187,3.6258,0;2.0323,4.0325,0;1.3722,4.2859,0;5.7352,3.0909,0;6.1418,2.1773,0;6.3953,2.8374,0;5.8884,1.5172,0;4.9748,1.1105,0;5.6349,.8571,0;3.7548,3.8513,0;4.6684,4.2579,0;4.0083,4.5114,0;1.5254,2.7122,0;4.5681,2.0241,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;5.5842,4.0449,0;

Duplicates DB06117

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06117.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06117.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06117.sdf

Formula	C₂₈H₄₄O₃
MW	428.65
InChIKey	ODZFJAXAEXQSKL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	7
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	4.95
logP	5.7267
PSA	60.69
MR	131.735
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.86396
PM7_Total_Energy_ev	-4919.44204
PM7_Electronic_Energy_ev	-47985.33397
PM7_Dipole_Debye	1.04026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.465
PM7_LUMO_Energy_ev	0.113
PM7_COSMO_Area_square_ang	471.24
PM7_COSMO_Volue_cubic_ang	591.63
PM7_Electron_Affinity_ev	-0.113
PM7_Ionization_Energy_ev	8.465
PM7_Energy_Gap_ev	8.578
PM7_Global_Hardness_ev	4.289
PM7_Global_Softness_ev	0.23315458148752624
PM7_Chemical_Potential_ev	-4.176
PM7_Electronigativity_ev	4.176
PM7_Back_Donation_Energy_ev	-1.07225
PM7_Electrophilicity_ev	2.0329885754255073
OPENEYE_Name	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(~{E},1~{R},4~{S})-4-hydroxy-1,4,5-trimethyl-hex-2-enyl]-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=CC(C)(C(C)C)O)C)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](/C=C/[C@](C(C)C)(O)C)C)C)/C1
InChI	1/C28H44O3/c1-18(2)28(6,31)15-13-19(3)24-11-12-25-21(8-7-14-27(24,25)5)9-10-22-16-23(29)17-26(30)20(22)4/h9-10,13,15,18-19,23-26,29-31H,4,7-8,11-12,14,16-17H2,1-3,5-6H3
InChI_3D	1S/C28H44O3/c1-18(2)28(6,31)15-13-19(3)24-11-12-25-21(8-7-14-27(24,25)5)9-10-22-16-23(29)17-26(30)20(22)4/h9-10,13,15,18-19,23-26,29-31H,4,7-8,11-12,14,16-17H2,1-3,5-6H3/b15-13+,21-9+,22-10-/t19-,23-,24-,25+,26+,27-,28-/m1/s1
AuxInfo	1/0/N:23,24,22,4,21,25,11,10,6,5,13,12,7,14,8,9,15,27,26,1,3,2,19,18,17,16,20,28,30,29,31/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;;w7;s2;s3;s10;;s12;s11;;s1s15;s3s12;s13;s9s15;s14s17s18;s20;;;;;s7s18s22;s23s24;s8s25s27;s16;s19;s28;s4;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;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;2.8957,3.3222,0;3.7047,2.7344,0;.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;1.5755,3.8291,0;5.9385,2.6341,0;5.4316,1.3139,0;4.2116,4.0546,0;1.9822,2.9156,0;5.0249,2.2274,0;4.6183,3.141,0;3.203,-6.1435,0;-.8656,-4.2011,0;5.5319,3.5477,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;2.948,3.8195,0;3.6524,2.2371,0;.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;1.1187,3.6258,0;2.0323,4.0325,0;1.3722,4.2859,0;5.7352,3.0909,0;6.1418,2.1773,0;6.3953,2.8374,0;5.8884,1.5172,0;4.9748,1.1105,0;5.6349,.8571,0;3.7548,3.8513,0;4.6684,4.2579,0;4.0083,4.5114,0;1.5254,2.7122,0;4.5681,2.0241,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;5.5842,4.0449,0;
Duplicates	DB06117
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06117.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06117.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06117.sdf