CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186484_s0 (2528336)

Formula C₂₄H₃₀O₅

MW 398.5

InChIKey YSUIQYRQGURCSC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 62

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 5.39

logP 5.0101

PSA 57.15

MR 113.673

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.04764

PM7_Total_Energy_ev -4826.18073

PM7_Electronic_Energy_ev -44072.66809

PM7_Dipole_Debye 1.13245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.561

PM7_LUMO_Energy_ev -0.815

PM7_COSMO_Area_square_ang 397.75

PM7_COSMO_Volue_cubic_ang 499.02

PM7_Electron_Affinity_ev 0.815

PM7_Ionization_Energy_ev 8.561

PM7_Energy_Gap_ev 7.746

PM7_Global_Hardness_ev 3.873

PM7_Global_Softness_ev 0.2581977794990963

PM7_Chemical_Potential_ev -4.688

PM7_Electronigativity_ev 4.688

PM7_Back_Donation_Energy_ev -0.96825

PM7_Electrophilicity_ev 2.8372507100438935

OPENEYE_Name 2-methyl-2-[[4-[1-[(3~{S})-1,2,5-trioxaspiro[5.5]undecan-3-yl]vinyl]-1-naphthyl]oxy]propan-1-ol

SMILES c1ccc2c(c1)c(ccc2OC(C)(C)CO)C(=C)C3COC4(CCCCC4)OO3

Canonical_SMILES OCC(Oc1ccc(c2c1cccc2)C(=C)[C@H]1COC2(OO1)CCCCC2)(C)C

InChI 1/C24H30O5/c1-17(22-15-26-24(29-28-22)13-7-4-8-14-24)18-11-12-21(27-23(2,3)16-25)20-10-6-5-9-19(18)20/h5-6,9-12,22,25H,1,4,7-8,13-16H2,2-3H3

InChI_3D 1S/C24H30O5/c1-17(22-15-26-24(29-28-22)13-7-4-8-14-24)18-11-12-21(27-23(2,3)16-25)20-10-6-5-9-19(18)20/h5-6,9-12,22,25H,1,4,7-8,13-16H2,2-3H3/t22-/m1/s1

AuxInfo 1/0/N:11,21,22,13,1,2,14,15,3,4,5,6,16,17,18,23,12,9,7,8,10,19,24,20,28,25,29,26,27/E:(2,3)(7,8)(13,14)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;;s9d11;;s13;s13;s14;s15;;s12s18;s16s17;;;;s21s22s23;s18s20;s19;s20s26;s23;s10s24;s1;s2;s3;s4;s5;s6;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s28;/rC:-7.7943,-2.3242,0;-8.7402,-1.9827,0;-7.0314,-1.6768,0;-8.9232,-.994,0;-6.6166,.945,0;-7.563,1.2852,0;-7.2045,-.6902,0;-8.1509,-.35,0;-6.441,-.0444,0;-8.3337,.636,0;-4.6189,-1.6231,0;-4.795,-.6388,0;;-.5075,-.8672,0;-.4999,.8724,0;-1.5075,-.864,0;-1.5075,.8776,0;-3.5227,.8816,0;-4.0306,.006,0;-2.0075,.0084,0;-10.3391,3.1935,0;-11.1441,2.0307,0;-9.1764,2.3885,0;-10.1602,2.2096,0;-2.5125,.8816,0;-3.5227,-.864,0;-2.5125,-.864,0;-8.1925,2.5674,0;-9.9813,1.2258,0;-7.7054,-2.8162,0;-9.1215,-2.3062,0;-6.5611,-1.8467,0;-9.3935,-.8242,0;-6.2344,1.2674,0;-7.6513,1.7774,0;-4.1486,-1.7929,0;-5.0011,-1.9455,0;.3843,.3198,0;.3814,-.3233,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-3.9923,1.0532,0;-3.4356,1.3739,0;-4.4137,.3273,0;-9.8472,3.283,0;-10.8311,3.1041,0;-10.4286,3.6854,0;-11.2335,2.5227,0;-11.0546,1.5388,0;-11.636,1.9413,0;-9.2658,2.8805,0;-9.0869,1.8966,0;-8.024,3.0382,0;

Duplicates CHEMBL5186484_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186484_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186484_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186484_s0.sdf

Formula	C₂₄H₃₀O₅
MW	398.5
InChIKey	YSUIQYRQGURCSC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	62
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	5.39
logP	5.0101
PSA	57.15
MR	113.673
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.04764
PM7_Total_Energy_ev	-4826.18073
PM7_Electronic_Energy_ev	-44072.66809
PM7_Dipole_Debye	1.13245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.561
PM7_LUMO_Energy_ev	-0.815
PM7_COSMO_Area_square_ang	397.75
PM7_COSMO_Volue_cubic_ang	499.02
PM7_Electron_Affinity_ev	0.815
PM7_Ionization_Energy_ev	8.561
PM7_Energy_Gap_ev	7.746
PM7_Global_Hardness_ev	3.873
PM7_Global_Softness_ev	0.2581977794990963
PM7_Chemical_Potential_ev	-4.688
PM7_Electronigativity_ev	4.688
PM7_Back_Donation_Energy_ev	-0.96825
PM7_Electrophilicity_ev	2.8372507100438935
OPENEYE_Name	2-methyl-2-[[4-[1-[(3~{S})-1,2,5-trioxaspiro[5.5]undecan-3-yl]vinyl]-1-naphthyl]oxy]propan-1-ol
SMILES	c1ccc2c(c1)c(ccc2OC(C)(C)CO)C(=C)C3COC4(CCCCC4)OO3
Canonical_SMILES	OCC(Oc1ccc(c2c1cccc2)C(=C)[C@H]1COC2(OO1)CCCCC2)(C)C
InChI	1/C24H30O5/c1-17(22-15-26-24(29-28-22)13-7-4-8-14-24)18-11-12-21(27-23(2,3)16-25)20-10-6-5-9-19(18)20/h5-6,9-12,22,25H,1,4,7-8,13-16H2,2-3H3
InChI_3D	1S/C24H30O5/c1-17(22-15-26-24(29-28-22)13-7-4-8-14-24)18-11-12-21(27-23(2,3)16-25)20-10-6-5-9-19(18)20/h5-6,9-12,22,25H,1,4,7-8,13-16H2,2-3H3/t22-/m1/s1
AuxInfo	1/0/N:11,21,22,13,1,2,14,15,3,4,5,6,16,17,18,23,12,9,7,8,10,19,24,20,28,25,29,26,27/E:(2,3)(7,8)(13,14)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;;s9d11;;s13;s13;s14;s15;;s12s18;s16s17;;;;s21s22s23;s18s20;s19;s20s26;s23;s10s24;s1;s2;s3;s4;s5;s6;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s28;/rC:-7.7943,-2.3242,0;-8.7402,-1.9827,0;-7.0314,-1.6768,0;-8.9232,-.994,0;-6.6166,.945,0;-7.563,1.2852,0;-7.2045,-.6902,0;-8.1509,-.35,0;-6.441,-.0444,0;-8.3337,.636,0;-4.6189,-1.6231,0;-4.795,-.6388,0;;-.5075,-.8672,0;-.4999,.8724,0;-1.5075,-.864,0;-1.5075,.8776,0;-3.5227,.8816,0;-4.0306,.006,0;-2.0075,.0084,0;-10.3391,3.1935,0;-11.1441,2.0307,0;-9.1764,2.3885,0;-10.1602,2.2096,0;-2.5125,.8816,0;-3.5227,-.864,0;-2.5125,-.864,0;-8.1925,2.5674,0;-9.9813,1.2258,0;-7.7054,-2.8162,0;-9.1215,-2.3062,0;-6.5611,-1.8467,0;-9.3935,-.8242,0;-6.2344,1.2674,0;-7.6513,1.7774,0;-4.1486,-1.7929,0;-5.0011,-1.9455,0;.3843,.3198,0;.3814,-.3233,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-3.9923,1.0532,0;-3.4356,1.3739,0;-4.4137,.3273,0;-9.8472,3.283,0;-10.8311,3.1041,0;-10.4286,3.6854,0;-11.2335,2.5227,0;-11.0546,1.5388,0;-11.636,1.9413,0;-9.2658,2.8805,0;-9.0869,1.8966,0;-8.024,3.0382,0;
Duplicates	CHEMBL5186484_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186484_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186484_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186484_s0.sdf