CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187640 (102050)

Formula C₂₅H₃₈O₆

MW 434.57

InChIKey DMPGFSQMXITJPT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.7085

PSA 88.38

MR 116.991

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.67068

PM7_Total_Energy_ev -5355.0171

PM7_Electronic_Energy_ev -53337.77135

PM7_Dipole_Debye 3.56615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.969

PM7_LUMO_Energy_ev 0.713

PM7_COSMO_Area_square_ang 411.11

PM7_COSMO_Volue_cubic_ang 540.45

PM7_Electron_Affinity_ev -0.713

PM7_Ionization_Energy_ev 8.969

PM7_Energy_Gap_ev 9.682

PM7_Global_Hardness_ev 4.841

PM7_Global_Softness_ev 0.2065688907250568

PM7_Chemical_Potential_ev -4.128

PM7_Electronigativity_ev 4.128

PM7_Back_Donation_Energy_ev -1.21025

PM7_Electrophilicity_ev 1.760006610204503

OPENEYE_Name (1~{R},2~{R},5~{R},10~{R},14~{R},16~{R},17~{S},18~{R},21~{S})-13-(hydroxymethyl)-8-isopropyl-2,5-dimethyl-15,20,22-trioxapentacyclo[12.8.0.0^{2,10}.0^{5,9}.0^{16,21}]docosa-8,12-diene-17,18-diol

SMILES C1=C(C2C(C3(CCC4(C(=C(CC4)C(C)C)C3C1)C)C)OC5C(O2)C(C(CO5)O)O)CO

Canonical_SMILES OCC1=CC[C@H]2[C@@]([C@@H]3[C@@H]1O[C@H]1[C@H](O3)OC[C@H]([C@@H]1O)O)(C)CC[C@@]1(C2=C(CC1)C(C)C)C

InChI 1/C25H38O6/c1-13(2)15-7-8-24(3)9-10-25(4)16(18(15)24)6-5-14(11-26)20-22(25)31-23-21(30-20)19(28)17(27)12-29-23/h5,13,16-17,19-23,26-28H,6-12H2,1-4H3

InChI_3D 1S/C25H38O6/c1-13(2)15-7-8-24(3)9-10-25(4)16(18(15)24)6-5-14(11-26)20-22(25)31-23-21(30-20)19(28)17(27)12-29-23/h5,13,16-17,19-23,26-28H,6-12H2,1-4H3/t16-,17-,19+,20-,21-,22+,23+,24-,25-/m1/s1

AuxInfo 1/0/N:22,23,20,21,1,5,6,7,8,9,24,10,25,3,4,11,15,2,16,12,14,13,17,18,19,31,29,30,26,27,28/E:(1,2)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s4;s6;;s8;;s2s5;s3;s12;;s10;s14s15;s14;s2s7s8;s9s11s13;s18;s19;;;s3;s4s22s23;s10s17;s12s14;s13s17;s15;s16;s24;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s29;s30;s31;/rC:;2.5791,.4871,0;-.6235,.7818,0;2.9994,-.4203,0;1,0,0;3.9923,-.3009,0;4.1855,.6803,0;3.0896,2.1422,0;2.134,2.4369,0;-1.003,5.3117,0;1.6235,.7818,0;-.401,1.7568,0;.5,2.1906,0;-1.1525,3.3173,0;-1.904,4.8778,0;-1.9787,3.8806,0;-.2515,3.7512,0;3.3121,1.1672,0;1.401,1.7568,0;2.3565,1.462,0;1.1401,3.4872,0;3.0206,-2.4357,0;1.6602,-2.8222,0;-1.5984,.5593,0;2.1472,-1.9487,0;-.1768,4.7484,0;-1.2272,2.3201,0;.5747,3.1878,0;-3.6453,4.7036,0;-2.39,2.9691,0;-2.5733,.3368,0;-.2169,-.4505,0;1.4505,-.2169,0;.8887,-.4875,0;4.4903,-.3457,0;3.9997,-.8008,0;4.382,1.14,0;4.6633,.5329,0;3.1518,2.6383,0;3.589,2.1671,0;1.7355,2.7388,0;2.3621,2.8819,0;-1.2949,5.7177,0;-.6539,5.6696,0;1.136,.8931,0;-.3636,2.2554,0;.5,1.6906,0;-1.1151,3.8159,0;-2.0394,5.3591,0;-2.4633,4.004,0;-.2889,3.2526,0;2.2092,.9842,0;2.5039,1.9398,0;1.8788,1.6094,0;1.6346,3.5617,0;.6457,3.4127,0;1.0656,3.9816,0;2.7771,-2.8724,0;3.2641,-1.999,0;3.4573,-2.6792,0;1.2235,-2.5787,0;2.0969,-3.0657,0;1.4167,-3.2589,0;-1.4872,.0718,0;-1.7097,1.0468,0;1.7105,-1.7053,0;-3.9372,5.1095,0;-2.8875,2.9193,0;-2.7207,-.141,0;

Duplicates ChEBI187640

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187640.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187640.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187640.sdf

Formula	C₂₅H₃₈O₆
MW	434.57
InChIKey	DMPGFSQMXITJPT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.7085
PSA	88.38
MR	116.991
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.67068
PM7_Total_Energy_ev	-5355.0171
PM7_Electronic_Energy_ev	-53337.77135
PM7_Dipole_Debye	3.56615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.969
PM7_LUMO_Energy_ev	0.713
PM7_COSMO_Area_square_ang	411.11
PM7_COSMO_Volue_cubic_ang	540.45
PM7_Electron_Affinity_ev	-0.713
PM7_Ionization_Energy_ev	8.969
PM7_Energy_Gap_ev	9.682
PM7_Global_Hardness_ev	4.841
PM7_Global_Softness_ev	0.2065688907250568
PM7_Chemical_Potential_ev	-4.128
PM7_Electronigativity_ev	4.128
PM7_Back_Donation_Energy_ev	-1.21025
PM7_Electrophilicity_ev	1.760006610204503
OPENEYE_Name	(1~{R},2~{R},5~{R},10~{R},14~{R},16~{R},17~{S},18~{R},21~{S})-13-(hydroxymethyl)-8-isopropyl-2,5-dimethyl-15,20,22-trioxapentacyclo[12.8.0.0^{2,10}.0^{5,9}.0^{16,21}]docosa-8,12-diene-17,18-diol
SMILES	C1=C(C2C(C3(CCC4(C(=C(CC4)C(C)C)C3C1)C)C)OC5C(O2)C(C(CO5)O)O)CO
Canonical_SMILES	OCC1=CC[C@H]2[C@@]([C@@H]3[C@@H]1O[C@H]1[C@H](O3)OC[C@H]([C@@H]1O)O)(C)CC[C@@]1(C2=C(CC1)C(C)C)C
InChI	1/C25H38O6/c1-13(2)15-7-8-24(3)9-10-25(4)16(18(15)24)6-5-14(11-26)20-22(25)31-23-21(30-20)19(28)17(27)12-29-23/h5,13,16-17,19-23,26-28H,6-12H2,1-4H3
InChI_3D	1S/C25H38O6/c1-13(2)15-7-8-24(3)9-10-25(4)16(18(15)24)6-5-14(11-26)20-22(25)31-23-21(30-20)19(28)17(27)12-29-23/h5,13,16-17,19-23,26-28H,6-12H2,1-4H3/t16-,17-,19+,20-,21-,22+,23+,24-,25-/m1/s1
AuxInfo	1/0/N:22,23,20,21,1,5,6,7,8,9,24,10,25,3,4,11,15,2,16,12,14,13,17,18,19,31,29,30,26,27,28/E:(1,2)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s4;s6;;s8;;s2s5;s3;s12;;s10;s14s15;s14;s2s7s8;s9s11s13;s18;s19;;;s3;s4s22s23;s10s17;s12s14;s13s17;s15;s16;s24;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s29;s30;s31;/rC:;2.5791,.4871,0;-.6235,.7818,0;2.9994,-.4203,0;1,0,0;3.9923,-.3009,0;4.1855,.6803,0;3.0896,2.1422,0;2.134,2.4369,0;-1.003,5.3117,0;1.6235,.7818,0;-.401,1.7568,0;.5,2.1906,0;-1.1525,3.3173,0;-1.904,4.8778,0;-1.9787,3.8806,0;-.2515,3.7512,0;3.3121,1.1672,0;1.401,1.7568,0;2.3565,1.462,0;1.1401,3.4872,0;3.0206,-2.4357,0;1.6602,-2.8222,0;-1.5984,.5593,0;2.1472,-1.9487,0;-.1768,4.7484,0;-1.2272,2.3201,0;.5747,3.1878,0;-3.6453,4.7036,0;-2.39,2.9691,0;-2.5733,.3368,0;-.2169,-.4505,0;1.4505,-.2169,0;.8887,-.4875,0;4.4903,-.3457,0;3.9997,-.8008,0;4.382,1.14,0;4.6633,.5329,0;3.1518,2.6383,0;3.589,2.1671,0;1.7355,2.7388,0;2.3621,2.8819,0;-1.2949,5.7177,0;-.6539,5.6696,0;1.136,.8931,0;-.3636,2.2554,0;.5,1.6906,0;-1.1151,3.8159,0;-2.0394,5.3591,0;-2.4633,4.004,0;-.2889,3.2526,0;2.2092,.9842,0;2.5039,1.9398,0;1.8788,1.6094,0;1.6346,3.5617,0;.6457,3.4127,0;1.0656,3.9816,0;2.7771,-2.8724,0;3.2641,-1.999,0;3.4573,-2.6792,0;1.2235,-2.5787,0;2.0969,-3.0657,0;1.4167,-3.2589,0;-1.4872,.0718,0;-1.7097,1.0468,0;1.7105,-1.7053,0;-3.9372,5.1095,0;-2.8875,2.9193,0;-2.7207,-.141,0;
Duplicates	ChEBI187640
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187640.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187640.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187640.sdf