CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180131 (96056)

Formula C₂₈H₃₉NO₄

MW 453.62

InChIKey FVYDVAOTXPELMH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.31

logP 6.3383

PSA 71.69

MR 137.014

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.46862

PM7_Total_Energy_ev -5334.03788

PM7_Electronic_Energy_ev -53909.73178

PM7_Dipole_Debye 1.16256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.792

PM7_LUMO_Energy_ev -0.245

PM7_COSMO_Area_square_ang 462.6

PM7_COSMO_Volue_cubic_ang 609.5

PM7_Electron_Affinity_ev 0.245

PM7_Ionization_Energy_ev 8.792

PM7_Energy_Gap_ev 8.547

PM7_Global_Hardness_ev 4.2735

PM7_Global_Softness_ev 0.234000234000234

PM7_Chemical_Potential_ev -4.5185

PM7_Electronigativity_ev 4.5185

PM7_Back_Donation_Energy_ev -1.068375

PM7_Electrophilicity_ev 2.388772932022932

OPENEYE_Name 4-hydroxy-5-(4-hydroxyphenyl)-1-methyl-3-[(2~{S},5~{R},6~{R})-5-methyl-6-[(~{E},3~{R},5~{S})-1,3,5-trimethylhept-1-enyl]tetrahydropyran-2-yl]pyridin-2-one

SMILES c1cc(ccc1c2cn(c(=O)c(c2O)C3CCC(C(O3)C(=CC(C)CC(C)CC)C)C)C)O

Canonical_SMILES CC[C@@H](C[C@H](/C=C(/[C@@H]1O[C@@H](CC[C@H]1C)c1c(O)c(cn(c1=O)C)c1ccc(cc1)O)C)C)C

InChI 1/C28H39NO4/c1-7-17(2)14-18(3)15-20(5)27-19(4)8-13-24(33-27)25-26(31)23(16-29(6)28(25)32)21-9-11-22(30)12-10-21/h9-12,15-19,24,27,30-31H,7-8,13-14H2,1-6H3

InChI_3D 1S/C28H39NO4/c1-7-17(2)14-18(3)15-20(5)27-19(4)8-13-24(33-27)25-26(31)23(16-29(6)28(25)32)21-9-11-22(30)12-10-21/h9-12,15-19,24,27,30-31H,7-8,13-14H2,1-6H3/b20-15+/t17-,18+,19+,24-,27+/m0/s1

AuxInfo 1/0/N:21,23,22,20,19,24,25,15,1,2,3,4,14,26,12,7,28,27,18,13,5,6,8,16,9,10,17,11,29,32,33,30,31/E:(9,10)(11,12)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;;s8d9;s9;;w12;;s14;s9s14;s13;s15s17;s13;s18;;;;;s21;;s12s22s26;s23s25s26;s7s11s24;d11;s16s17;s6;s10;s1;s2;s3;s4;s7;s12;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s32;s33;/rC:-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;-1.7328,-.0038,0;-3.4724,-1.0115,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;2.5041,-2.1002,0;3.3679,-1.5963,0;2.0761,.941,0;3.0614,1.1123,0;1.7328,-.0038,0;3.3635,-.5963,0;3.7068,.3484,0;4.2362,-2.0924,0;5.2236,-.5243,0;2.5264,-7.1001,0;1.5086,-3.1046,0;3.5175,-5.0957,0;0,3.0104,0;2.5219,-6.1001,0;2.513,-4.1001,0;2.5086,-3.1001,0;2.5175,-5.1001,0;0,2.0104,0;1.735,2.0001,0;2.3747,-.7772,0;-4.3377,-1.5127,0;0,-1,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;-1.3012,1.7514,0;2.07,-1.8521,0;2.0768,1.441,0;1.5837,1.028,0;3.494,1.3629,0;2.8906,1.5822,0;1.4101,-.3857,0;3.8561,-.6819,0;4.0272,.7322,0;4.4842,-1.6583,0;3.9881,-2.5266,0;4.6703,-2.3405,0;4.9743,-.9577,0;5.473,-.0909,0;5.657,-.7737,0;2.0264,-7.1023,0;3.0264,-7.0979,0;2.5286,-7.6001,0;1.5108,-3.6046,0;1.5064,-2.6046,0;1.0086,-3.1068,0;3.5152,-4.5957,0;3.5197,-5.5957,0;4.0175,-5.0935,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;3.0219,-6.0979,0;2.0219,-6.1023,0;3.013,-4.0979,0;2.013,-4.1024,0;3.0086,-3.0979,0;2.0175,-5.1024,0;-4.337,-2.0127,0;.433,-1.25,0;

Duplicates ChEBI180131

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180131.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180131.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180131.sdf

Formula	C₂₈H₃₉NO₄
MW	453.62
InChIKey	FVYDVAOTXPELMH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.31
logP	6.3383
PSA	71.69
MR	137.014
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.46862
PM7_Total_Energy_ev	-5334.03788
PM7_Electronic_Energy_ev	-53909.73178
PM7_Dipole_Debye	1.16256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.792
PM7_LUMO_Energy_ev	-0.245
PM7_COSMO_Area_square_ang	462.6
PM7_COSMO_Volue_cubic_ang	609.5
PM7_Electron_Affinity_ev	0.245
PM7_Ionization_Energy_ev	8.792
PM7_Energy_Gap_ev	8.547
PM7_Global_Hardness_ev	4.2735
PM7_Global_Softness_ev	0.234000234000234
PM7_Chemical_Potential_ev	-4.5185
PM7_Electronigativity_ev	4.5185
PM7_Back_Donation_Energy_ev	-1.068375
PM7_Electrophilicity_ev	2.388772932022932
OPENEYE_Name	4-hydroxy-5-(4-hydroxyphenyl)-1-methyl-3-[(2~{S},5~{R},6~{R})-5-methyl-6-[(~{E},3~{R},5~{S})-1,3,5-trimethylhept-1-enyl]tetrahydropyran-2-yl]pyridin-2-one
SMILES	c1cc(ccc1c2cn(c(=O)c(c2O)C3CCC(C(O3)C(=CC(C)CC(C)CC)C)C)C)O
Canonical_SMILES	CC[C@@H](C[C@H](/C=C(/[C@@H]1O[C@@H](CC[C@H]1C)c1c(O)c(cn(c1=O)C)c1ccc(cc1)O)C)C)C
InChI	1/C28H39NO4/c1-7-17(2)14-18(3)15-20(5)27-19(4)8-13-24(33-27)25-26(31)23(16-29(6)28(25)32)21-9-11-22(30)12-10-21/h9-12,15-19,24,27,30-31H,7-8,13-14H2,1-6H3
InChI_3D	1S/C28H39NO4/c1-7-17(2)14-18(3)15-20(5)27-19(4)8-13-24(33-27)25-26(31)23(16-29(6)28(25)32)21-9-11-22(30)12-10-21/h9-12,15-19,24,27,30-31H,7-8,13-14H2,1-6H3/b20-15+/t17-,18+,19+,24-,27+/m0/s1
AuxInfo	1/0/N:21,23,22,20,19,24,25,15,1,2,3,4,14,26,12,7,28,27,18,13,5,6,8,16,9,10,17,11,29,32,33,30,31/E:(9,10)(11,12)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;;s8d9;s9;;w12;;s14;s9s14;s13;s15s17;s13;s18;;;;;s21;;s12s22s26;s23s25s26;s7s11s24;d11;s16s17;s6;s10;s1;s2;s3;s4;s7;s12;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s32;s33;/rC:-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;-1.7328,-.0038,0;-3.4724,-1.0115,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;2.5041,-2.1002,0;3.3679,-1.5963,0;2.0761,.941,0;3.0614,1.1123,0;1.7328,-.0038,0;3.3635,-.5963,0;3.7068,.3484,0;4.2362,-2.0924,0;5.2236,-.5243,0;2.5264,-7.1001,0;1.5086,-3.1046,0;3.5175,-5.0957,0;0,3.0104,0;2.5219,-6.1001,0;2.513,-4.1001,0;2.5086,-3.1001,0;2.5175,-5.1001,0;0,2.0104,0;1.735,2.0001,0;2.3747,-.7772,0;-4.3377,-1.5127,0;0,-1,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;-1.3012,1.7514,0;2.07,-1.8521,0;2.0768,1.441,0;1.5837,1.028,0;3.494,1.3629,0;2.8906,1.5822,0;1.4101,-.3857,0;3.8561,-.6819,0;4.0272,.7322,0;4.4842,-1.6583,0;3.9881,-2.5266,0;4.6703,-2.3405,0;4.9743,-.9577,0;5.473,-.0909,0;5.657,-.7737,0;2.0264,-7.1023,0;3.0264,-7.0979,0;2.5286,-7.6001,0;1.5108,-3.6046,0;1.5064,-2.6046,0;1.0086,-3.1068,0;3.5152,-4.5957,0;3.5197,-5.5957,0;4.0175,-5.0935,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;3.0219,-6.0979,0;2.0219,-6.1023,0;3.013,-4.0979,0;2.013,-4.1024,0;3.0086,-3.0979,0;2.0175,-5.1024,0;-4.337,-2.0127,0;.433,-1.25,0;
Duplicates	ChEBI180131
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180131.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180131.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180131.sdf