CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195209_s0 (2537895)

Formula C₂₆H₃₀O₅

MW 422.52

InChIKey IHKUHLIPTAEBEF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 4

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 0

XLogP3 0

XLogP 4.73

logP 4.7235

PSA 57.15

MR 119.021

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.19446

PM7_Total_Energy_ev -5071.70984

PM7_Electronic_Energy_ev -47877.10324

PM7_Dipole_Debye 3.21912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.455

PM7_LUMO_Energy_ev -0.69

PM7_COSMO_Area_square_ang 404.54

PM7_COSMO_Volue_cubic_ang 508.44

PM7_Electron_Affinity_ev 0.69

PM7_Ionization_Energy_ev 8.455

PM7_Energy_Gap_ev 7.765

PM7_Global_Hardness_ev 3.8825

PM7_Global_Softness_ev 0.25756600128783

PM7_Chemical_Potential_ev -4.5725

PM7_Electronigativity_ev 4.5725

PM7_Back_Donation_Energy_ev -0.970625

PM7_Electrophilicity_ev 2.692563586606568

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

SMILES c1ccc2c(c1)c(ccc2OCCO)C(=C)C3COC4(C5CC6CC(C5)CC4C6)OO3

Canonical_SMILES OCCOc1ccc(c2c1cccc2)C(=C)[C@@H]1CO[C@]2(OO1)[C@@H]1C[C@@H]3C[C@H]2C[C@H](C1)C3

InChI 1/C26H30O5/c1-16(21-6-7-24(28-9-8-27)23-5-3-2-4-22(21)23)25-15-29-26(31-30-25)19-11-17-10-18(13-19)14-20(26)12-17/h2-7,17-20,25,27H,1,8-15H2

InChI_3D 1S/C26H30O5/c1-16(21-6-7-24(28-9-8-27)23-5-3-2-4-22(21)23)25-15-29-26(31-30-25)19-11-17-10-18(13-19)14-20(26)12-17/h2-7,17-20,25,27H,1,8-15H2/t17-,18+,19-,20+,25-,26-/m0/s1

AuxInfo 1/0/N:11,1,2,3,4,5,6,25,26,13,14,15,16,17,18,12,20,21,22,23,9,7,8,10,19,24,30,31,27,28,29/E:(11,12,13,14)(17,18)(19,20)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;;s9d11;;;;;;;s12s18;s13s14s15;s13s16s17;s14s16;s15s17;s22s23;;s25;s18s24;s19;s24s28;s25;s10s26;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;s26;s26;s30;/rC:2.1124,3.8901,0;3.1032,4.0628,0;1.771,2.9496,0;3.7525,3.2949,0;2.7112,.4673,0;3.7018,.6412,0;2.4107,2.1788,0;3.4012,2.3527,0;2.068,1.2393,0;4.049,1.5872,0;-.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;6.3203,.2304,0;5.677,.996,0;-.9418,-1.6266,0;-.9414,.5449,0;-1.887,.003,0;6.9637,-.5352,0;5.0337,1.7615,0;1.7912,4.2733,0;3.2737,4.5328,0;1.2784,2.8639,0;4.245,3.3808,0;2.5393,-.0022,0;4.0225,.2577,0;-.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;5.9375,-.0913,0;6.7031,.552,0;6.0598,1.3176,0;5.2942,.6743,0;6.793,-1.0052,0;

Duplicates CHEMBL5195209_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195209_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195209_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195209_s0.sdf

Formula	C₂₆H₃₀O₅
MW	422.52
InChIKey	IHKUHLIPTAEBEF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	4
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	0
XLogP3	0
XLogP	4.73
logP	4.7235
PSA	57.15
MR	119.021
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.19446
PM7_Total_Energy_ev	-5071.70984
PM7_Electronic_Energy_ev	-47877.10324
PM7_Dipole_Debye	3.21912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.455
PM7_LUMO_Energy_ev	-0.69
PM7_COSMO_Area_square_ang	404.54
PM7_COSMO_Volue_cubic_ang	508.44
PM7_Electron_Affinity_ev	0.69
PM7_Ionization_Energy_ev	8.455
PM7_Energy_Gap_ev	7.765
PM7_Global_Hardness_ev	3.8825
PM7_Global_Softness_ev	0.25756600128783
PM7_Chemical_Potential_ev	-4.5725
PM7_Electronigativity_ev	4.5725
PM7_Back_Donation_Energy_ev	-0.970625
PM7_Electrophilicity_ev	2.692563586606568
OPENEYE_Name	2-[[4-[1-[(6~{R})-spiro[1,2,4-trioxane-3,2'-adamantane]-6-yl]vinyl]-1-naphthyl]oxy]ethanol
SMILES	c1ccc2c(c1)c(ccc2OCCO)C(=C)C3COC4(C5CC6CC(C5)CC4C6)OO3
Canonical_SMILES	OCCOc1ccc(c2c1cccc2)C(=C)[C@@H]1CO[C@]2(OO1)[C@@H]1C[C@@H]3C[C@H]2C[C@H](C1)C3
InChI	1/C26H30O5/c1-16(21-6-7-24(28-9-8-27)23-5-3-2-4-22(21)23)25-15-29-26(31-30-25)19-11-17-10-18(13-19)14-20(26)12-17/h2-7,17-20,25,27H,1,8-15H2
InChI_3D	1S/C26H30O5/c1-16(21-6-7-24(28-9-8-27)23-5-3-2-4-22(21)23)25-15-29-26(31-30-25)19-11-17-10-18(13-19)14-20(26)12-17/h2-7,17-20,25,27H,1,8-15H2/t17-,18+,19-,20+,25-,26-/m0/s1
AuxInfo	1/0/N:11,1,2,3,4,5,6,25,26,13,14,15,16,17,18,12,20,21,22,23,9,7,8,10,19,24,30,31,27,28,29/E:(11,12,13,14)(17,18)(19,20)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;;s9d11;;;;;;;s12s18;s13s14s15;s13s16s17;s14s16;s15s17;s22s23;;s25;s18s24;s19;s24s28;s25;s10s26;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;s26;s26;s30;/rC:2.1124,3.8901,0;3.1032,4.0628,0;1.771,2.9496,0;3.7525,3.2949,0;2.7112,.4673,0;3.7018,.6412,0;2.4107,2.1788,0;3.4012,2.3527,0;2.068,1.2393,0;4.049,1.5872,0;-.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;6.3203,.2304,0;5.677,.996,0;-.9418,-1.6266,0;-.9414,.5449,0;-1.887,.003,0;6.9637,-.5352,0;5.0337,1.7615,0;1.7912,4.2733,0;3.2737,4.5328,0;1.2784,2.8639,0;4.245,3.3808,0;2.5393,-.0022,0;4.0225,.2577,0;-.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;5.9375,-.0913,0;6.7031,.552,0;6.0598,1.3176,0;5.2942,.6743,0;6.793,-1.0052,0;
Duplicates	CHEMBL5195209_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195209_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195209_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195209_s0.sdf