CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100210 (233)

Formula C₁₉H₃₀O₅

MW 338.44

InChIKey SEKJKOCIXZWYFI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 7

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 3.9553

PSA 53.99

MR 89.607

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.90979

PM7_Total_Energy_ev -4213.8175

PM7_Electronic_Energy_ev -37203.88816

PM7_Dipole_Debye 5.49915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.988

PM7_LUMO_Energy_ev 0.262

PM7_COSMO_Area_square_ang 343.67

PM7_COSMO_Volue_cubic_ang 415.66

PM7_Electron_Affinity_ev -0.262

PM7_Ionization_Energy_ev 9.988

PM7_Energy_Gap_ev 10.25

PM7_Global_Hardness_ev 5.125

PM7_Global_Softness_ev 0.1951219512195122

PM7_Chemical_Potential_ev -4.863

PM7_Electronigativity_ev 4.863

PM7_Back_Donation_Energy_ev -1.28125

PM7_Electrophilicity_ev 2.307196975609756

OPENEYE_Name (1~{R},4~{S},5~{R},8~{S},9~{R},12~{S},13~{R})-9-butyl-1-ethyl-5-methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-one

SMILES C1(=O)C(C2CCC(C3C24C(O1)OC(CC3)(OO4)CC)C)CCCC

Canonical_SMILES CCCC[C@H]1C(=O)O[C@H]2[C@@]34[C@H]1CC[C@H]([C@@H]4CC[C@](O2)(OO3)CC)C

InChI 1/C19H30O5/c1-4-6-7-13-15-9-8-12(3)14-10-11-18(5-2)22-17(21-16(13)20)19(14,15)24-23-18/h12-15,17H,4-11H2,1-3H3

InChI_3D 1S/C19H30O5/c1-4-6-7-13-15-9-8-12(3)14-10-11-18(5-2)22-17(21-16(13)20)19(14,15)24-23-18/h12-15,17H,4-11H2,1-3H3/t12-,13-,14+,15+,17-,18-,19-/m1/s1

AuxInfo 1/0/N:15,14,13,18,17,19,16,4,2,3,5,9,6,8,7,1,10,12,11,20,21,22,24,23/rA:54cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1;s2s6;s3;s4s8;;s7s8s10;s5;s9;;;s6;s12s14;s15;s16s18;d1;s1s10;s10s12;s11;s12s23;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-.5,-2.5981,0;2.4888,-2.7471,0;0,-3.4641,0;3.2219,-2.0669,0;-.5,-.866,0;0,-1.7321,0;1.5,-2.5981,0;1,-3.4641,0;1.3653,-.8012,0;1,-1.7321,0;3.1472,-1.0697,0;.6961,-5.1875,0;5.7071,-2.0744,0;-3.5642,1.7051,0;-1.266,-.2232,0;4.7762,-1.7091,0;-2.7981,1.0623,0;-2.0321,.4196,0;-.5,.866,0;.7419,-.0193,0;2.3209,-.5064,0;0,-1.7321,0;-.6235,-2.5139,0;-.883,-2.9195,0;-.883,-2.2767,0;2.9019,-3.0288,0;2.3062,-3.2126,0;.0868,-3.9565,0;-.4698,-3.6351,0;3.6997,-1.9196,0;3.4719,-2.5,0;-.883,-1.1874,0;.25,-1.299,0;1.7817,-2.185,0;1.4698,-3.6351,0;1.7054,-1.1677,0;.2037,-5.1007,0;1.1885,-5.2743,0;.6093,-5.6799,0;5.8897,-1.609,0;5.5244,-2.5399,0;6.1725,-2.2571,0;-3.8856,1.3221,0;-3.2428,2.0881,0;-3.9472,2.0265,0;-1.5874,-.6063,0;-.9447,.1598,0;4.9589,-1.2437,0;4.5935,-2.1745,0;-3.1195,.6793,0;-2.4767,1.4454,0;-2.3535,.0365,0;-1.7107,.8026,0;

Duplicates CHEMBL100210;CHEMBL421917

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100210.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100210.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100210.sdf

Formula	C₁₉H₃₀O₅
MW	338.44
InChIKey	SEKJKOCIXZWYFI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	7
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	3.9553
PSA	53.99
MR	89.607
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.90979
PM7_Total_Energy_ev	-4213.8175
PM7_Electronic_Energy_ev	-37203.88816
PM7_Dipole_Debye	5.49915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.988
PM7_LUMO_Energy_ev	0.262
PM7_COSMO_Area_square_ang	343.67
PM7_COSMO_Volue_cubic_ang	415.66
PM7_Electron_Affinity_ev	-0.262
PM7_Ionization_Energy_ev	9.988
PM7_Energy_Gap_ev	10.25
PM7_Global_Hardness_ev	5.125
PM7_Global_Softness_ev	0.1951219512195122
PM7_Chemical_Potential_ev	-4.863
PM7_Electronigativity_ev	4.863
PM7_Back_Donation_Energy_ev	-1.28125
PM7_Electrophilicity_ev	2.307196975609756
OPENEYE_Name	(1~{R},4~{S},5~{R},8~{S},9~{R},12~{S},13~{R})-9-butyl-1-ethyl-5-methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-one
SMILES	C1(=O)C(C2CCC(C3C24C(O1)OC(CC3)(OO4)CC)C)CCCC
Canonical_SMILES	CCCC[C@H]1C(=O)O[C@H]2[C@@]34[C@H]1CC[C@H]([C@@H]4CC[C@](O2)(OO3)CC)C
InChI	1/C19H30O5/c1-4-6-7-13-15-9-8-12(3)14-10-11-18(5-2)22-17(21-16(13)20)19(14,15)24-23-18/h12-15,17H,4-11H2,1-3H3
InChI_3D	1S/C19H30O5/c1-4-6-7-13-15-9-8-12(3)14-10-11-18(5-2)22-17(21-16(13)20)19(14,15)24-23-18/h12-15,17H,4-11H2,1-3H3/t12-,13-,14+,15+,17-,18-,19-/m1/s1
AuxInfo	1/0/N:15,14,13,18,17,19,16,4,2,3,5,9,6,8,7,1,10,12,11,20,21,22,24,23/rA:54cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1;s2s6;s3;s4s8;;s7s8s10;s5;s9;;;s6;s12s14;s15;s16s18;d1;s1s10;s10s12;s11;s12s23;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-.5,-2.5981,0;2.4888,-2.7471,0;0,-3.4641,0;3.2219,-2.0669,0;-.5,-.866,0;0,-1.7321,0;1.5,-2.5981,0;1,-3.4641,0;1.3653,-.8012,0;1,-1.7321,0;3.1472,-1.0697,0;.6961,-5.1875,0;5.7071,-2.0744,0;-3.5642,1.7051,0;-1.266,-.2232,0;4.7762,-1.7091,0;-2.7981,1.0623,0;-2.0321,.4196,0;-.5,.866,0;.7419,-.0193,0;2.3209,-.5064,0;0,-1.7321,0;-.6235,-2.5139,0;-.883,-2.9195,0;-.883,-2.2767,0;2.9019,-3.0288,0;2.3062,-3.2126,0;.0868,-3.9565,0;-.4698,-3.6351,0;3.6997,-1.9196,0;3.4719,-2.5,0;-.883,-1.1874,0;.25,-1.299,0;1.7817,-2.185,0;1.4698,-3.6351,0;1.7054,-1.1677,0;.2037,-5.1007,0;1.1885,-5.2743,0;.6093,-5.6799,0;5.8897,-1.609,0;5.5244,-2.5399,0;6.1725,-2.2571,0;-3.8856,1.3221,0;-3.2428,2.0881,0;-3.9472,2.0265,0;-1.5874,-.6063,0;-.9447,.1598,0;4.9589,-1.2437,0;4.5935,-2.1745,0;-3.1195,.6793,0;-2.4767,1.4454,0;-2.3535,.0365,0;-1.7107,.8026,0;
Duplicates	CHEMBL100210;CHEMBL421917
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100210.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100210.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100210.sdf