CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185878_s0 (2527692)

Formula C₂₈H₃₄O₅

MW 450.57

InChIKey QDDLVDJKTFHXQG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.65

logP 5.5021

PSA 57.15

MR 128.673

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.93183

PM7_Total_Energy_ev -5371.82307

PM7_Electronic_Energy_ev -53024.13228

PM7_Dipole_Debye 1.27527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.554

PM7_LUMO_Energy_ev -0.814

PM7_COSMO_Area_square_ang 428.9

PM7_COSMO_Volue_cubic_ang 549.41

PM7_Electron_Affinity_ev 0.814

PM7_Ionization_Energy_ev 8.554

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -4.684

PM7_Electronigativity_ev 4.684

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 2.834606718346253

OPENEYE_Name 2-methyl-2-[[4-[1-[(6~{R})-spiro[1,2,4-trioxane-3,2'-adamantane]-6-yl]vinyl]-1-naphthyl]oxy]propan-1-ol

SMILES c1ccc2c(c1)c(ccc2OC(C)(C)CO)C(=C)C3COC4(C5CC6CC(C5)CC4C6)OO3

Canonical_SMILES OCC(Oc1ccc(c2c1cccc2)C(=C)[C@@H]1CO[C@]2(OO1)[C@@H]1C[C@@H]3C[C@H]2C[C@H](C1)C3)(C)C

InChI 1/C28H34O5/c1-17(22-8-9-25(31-27(2,3)16-29)24-7-5-4-6-23(22)24)26-15-30-28(33-32-26)20-11-18-10-19(13-20)14-21(28)12-18/h4-9,18-21,26,29H,1,10-16H2,2-3H3

InChI_3D 1S/C28H34O5/c1-17(22-8-9-25(31-27(2,3)16-29)24-7-5-4-6-23(22)24)26-15-30-28(33-32-26)20-11-18-10-19(13-20)14-21(28)12-18/h4-9,18-21,26,29H,1,10-16H2,2-3H3/t18-,19+,20-,21+,26-,28-/m0/s1

AuxInfo 1/0/N:11,25,26,1,2,3,4,5,6,13,14,15,16,17,18,27,12,20,21,22,23,9,7,8,10,19,28,24,32,29,33,30,31/E:(2,3)(11,12,13,14)(18,19)(20,21)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;;s9d11;;;;;;;s12s18;s13s14s15;s13s16s17;s14s16;s15s17;s22s23;;;;s25s26s27;s18s24;s19;s24s30;s27;s10s28;s1;s2;s3;s4;s5;s6;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s32;/rC:1.3735,3.7614,0;2.3643,3.9341,0;1.0322,2.8209,0;3.0136,3.1662,0;1.9724,.3386,0;2.9629,.5125,0;1.6718,2.0501,0;2.6623,2.224,0;1.3291,1.1106,0;3.3101,1.4585,0;-.2972,1.7064,0;.344,.939,0;-4.6672,-2.9807,0;-2.61,-3.0779,0;-3.6079,-1.5572,0;-2.8802,-2.4191,0;-3.8259,-1.0212,0;-.0044,-1.087,0;;-3.6044,-2.6834,0;-3.82,-2.0776,0;-1.8922,-2.174,0;-2.8726,-.688,0;-1.8831,-1.0817,0;6.32,.2324,0;6.4422,1.6413,0;4.9111,.3547,0;5.6767,.998,0;-.9418,-1.6266,0;-.9414,.5449,0;-1.887,.003,0;4.1455,-.2886,0;5.0333,1.7636,0;1.0523,4.1446,0;2.5349,4.4041,0;.5395,2.7352,0;3.5062,3.2521,0;1.8004,-.1309,0;3.2836,.129,0;-.7898,1.6206,0;-.1252,2.1758,0;-4.7018,-3.4795,0;-5.1255,-2.7808,0;-2.1899,-3.3491,0;-2.8389,-3.5224,0;-4.0868,-1.701,0;-3.882,-1.139,0;-2.6106,-2.8402,0;-3.1926,-2.8095,0;-4.3226,-1.079,0;-3.938,-.5339,0;.4883,-1.0017,0;.1656,-1.5572,0;.4921,-.0883,0;-3.6306,-3.1827,0;-4.2854,-1.895,0;-1.4208,-2.3406,0;-2.862,-.1881,0;5.9372,-.0892,0;6.7028,.5541,0;6.6416,-.1504,0;6.7639,1.2586,0;6.1206,2.0241,0;6.825,1.963,0;5.2327,-.0281,0;4.5894,.7375,0;4.2326,-.781,0;

Duplicates CHEMBL5185878_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185878_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185878_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185878_s0.sdf

Formula	C₂₈H₃₄O₅
MW	450.57
InChIKey	QDDLVDJKTFHXQG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.65
logP	5.5021
PSA	57.15
MR	128.673
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.93183
PM7_Total_Energy_ev	-5371.82307
PM7_Electronic_Energy_ev	-53024.13228
PM7_Dipole_Debye	1.27527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.554
PM7_LUMO_Energy_ev	-0.814
PM7_COSMO_Area_square_ang	428.9
PM7_COSMO_Volue_cubic_ang	549.41
PM7_Electron_Affinity_ev	0.814
PM7_Ionization_Energy_ev	8.554
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-4.684
PM7_Electronigativity_ev	4.684
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	2.834606718346253
OPENEYE_Name	2-methyl-2-[[4-[1-[(6~{R})-spiro[1,2,4-trioxane-3,2'-adamantane]-6-yl]vinyl]-1-naphthyl]oxy]propan-1-ol
SMILES	c1ccc2c(c1)c(ccc2OC(C)(C)CO)C(=C)C3COC4(C5CC6CC(C5)CC4C6)OO3
Canonical_SMILES	OCC(Oc1ccc(c2c1cccc2)C(=C)[C@@H]1CO[C@]2(OO1)[C@@H]1C[C@@H]3C[C@H]2C[C@H](C1)C3)(C)C
InChI	1/C28H34O5/c1-17(22-8-9-25(31-27(2,3)16-29)24-7-5-4-6-23(22)24)26-15-30-28(33-32-26)20-11-18-10-19(13-20)14-21(28)12-18/h4-9,18-21,26,29H,1,10-16H2,2-3H3
InChI_3D	1S/C28H34O5/c1-17(22-8-9-25(31-27(2,3)16-29)24-7-5-4-6-23(22)24)26-15-30-28(33-32-26)20-11-18-10-19(13-20)14-21(28)12-18/h4-9,18-21,26,29H,1,10-16H2,2-3H3/t18-,19+,20-,21+,26-,28-/m0/s1
AuxInfo	1/0/N:11,25,26,1,2,3,4,5,6,13,14,15,16,17,18,27,12,20,21,22,23,9,7,8,10,19,28,24,32,29,33,30,31/E:(2,3)(11,12,13,14)(18,19)(20,21)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;;s9d11;;;;;;;s12s18;s13s14s15;s13s16s17;s14s16;s15s17;s22s23;;;;s25s26s27;s18s24;s19;s24s30;s27;s10s28;s1;s2;s3;s4;s5;s6;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s32;/rC:1.3735,3.7614,0;2.3643,3.9341,0;1.0322,2.8209,0;3.0136,3.1662,0;1.9724,.3386,0;2.9629,.5125,0;1.6718,2.0501,0;2.6623,2.224,0;1.3291,1.1106,0;3.3101,1.4585,0;-.2972,1.7064,0;.344,.939,0;-4.6672,-2.9807,0;-2.61,-3.0779,0;-3.6079,-1.5572,0;-2.8802,-2.4191,0;-3.8259,-1.0212,0;-.0044,-1.087,0;;-3.6044,-2.6834,0;-3.82,-2.0776,0;-1.8922,-2.174,0;-2.8726,-.688,0;-1.8831,-1.0817,0;6.32,.2324,0;6.4422,1.6413,0;4.9111,.3547,0;5.6767,.998,0;-.9418,-1.6266,0;-.9414,.5449,0;-1.887,.003,0;4.1455,-.2886,0;5.0333,1.7636,0;1.0523,4.1446,0;2.5349,4.4041,0;.5395,2.7352,0;3.5062,3.2521,0;1.8004,-.1309,0;3.2836,.129,0;-.7898,1.6206,0;-.1252,2.1758,0;-4.7018,-3.4795,0;-5.1255,-2.7808,0;-2.1899,-3.3491,0;-2.8389,-3.5224,0;-4.0868,-1.701,0;-3.882,-1.139,0;-2.6106,-2.8402,0;-3.1926,-2.8095,0;-4.3226,-1.079,0;-3.938,-.5339,0;.4883,-1.0017,0;.1656,-1.5572,0;.4921,-.0883,0;-3.6306,-3.1827,0;-4.2854,-1.895,0;-1.4208,-2.3406,0;-2.862,-.1881,0;5.9372,-.0892,0;6.7028,.5541,0;6.6416,-.1504,0;6.7639,1.2586,0;6.1206,2.0241,0;6.825,1.963,0;5.2327,-.0281,0;4.5894,.7375,0;4.2326,-.781,0;
Duplicates	CHEMBL5185878_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185878_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185878_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185878_s0.sdf