CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182878_s0 (97809)

Formula C₂₁H₃₄O₇

MW 398.5

InChIKey FKHKXGQDMKLQLK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 0.635

PSA 116.45

MR 103.262

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -321.13896

PM7_Total_Energy_ev -5106.14516

PM7_Electronic_Energy_ev -45809.67013

PM7_Dipole_Debye 2.37068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.433

PM7_LUMO_Energy_ev 0.766

PM7_COSMO_Area_square_ang 399.04

PM7_COSMO_Volue_cubic_ang 501.37

PM7_Electron_Affinity_ev -0.766

PM7_Ionization_Energy_ev 9.433

PM7_Energy_Gap_ev 10.199

PM7_Global_Hardness_ev 5.0995

PM7_Global_Softness_ev 0.19609765663300324

PM7_Chemical_Potential_ev -4.3335

PM7_Electronigativity_ev 4.3335

PM7_Back_Donation_Energy_ev -1.274875

PM7_Electrophilicity_ev 1.8412807383076772

OPENEYE_Name (1~{S},4~{S},4~{a}~{R},6~{S},8~{a}~{S})-1-isopropyl-4,7-dimethyl-6-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4,4~{a},5,6,8~{a}-hexahydro-1~{H}-naphthalen-2-one

SMILES C1=C(C(CC2C1C(C(=O)CC2C)C(C)C)OC3C(C(C(C(O3)CO)O)O)O)C

Canonical_SMILES OC[C@@H]1O[C@H](O[C@H]2C[C@@H]3[C@@H](C)CC(=O)[C@H]([C@@H]3C=C2C)C(C)C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C21H34O7/c1-9(2)17-13-5-11(4)15(7-12(13)10(3)6-14(17)23)27-21-20(26)19(25)18(24)16(8-22)28-21/h5,9-10,12-13,15-22,24-26H,6-8H2,1-4H3

InChI_3D 1S/C21H34O7/c1-9(2)17-13-5-11(4)15(7-12(13)10(3)6-14(17)23)27-21-20(26)19(25)18(24)16(8-22)28-21/h5,9-10,12-13,15-22,24-26H,6-8H2,1-4H3/t10-,12+,13+,15-,16-,17-,18-,19-,20-,21-/m0/s1

AuxInfo 1/0/N:18,19,17,16,1,4,5,20,21,10,2,9,6,3,7,14,8,12,11,13,15,27,22,25,24,26,28,23/E:(1,2)/rA:62cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1;s2s5;s3s6;s5s6;s4s9;;s11;s11;s12;s13;s2;s10;;;s14;s8s18s19;d3;s14s15;s11;s12;s13;s20;s7s15;s1;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s24;s25;s26;s27;/rC:3.2949,3.3691,0;2.4269,2.8714,0;4.18,5.8716,0;3.3114,6.3784,0;1.559,4.3849,0;3.3043,4.3707,0;1.5589,3.3794,0;4.1726,4.8667,0;2.4356,4.8775,0;2.4354,5.8803,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.4225,1.8714,0;.7114,5.58,0;6.0652,4.1736,0;6.8839,5.3268,0;-1.4725,3.1448,0;5.898,5.1595,0;5.049,6.3664,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;3.7264,3.1164,0;2.9923,6.7633,0;3.6348,6.7597,0;1.0663,4.3,0;1.3917,4.8561,0;2.8695,4.1237,0;1.0667,3.4672,0;4.341,4.396,0;2.8692,5.1266,0;2.2664,6.3509,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.9225,1.8692,0;1.9225,1.8737,0;2.4203,1.3714,0;.7972,5.0874,0;.6255,6.0726,0;.2188,5.4942,0;6.5582,4.2572,0;5.5723,4.0899,0;6.1489,3.6806,0;6.8002,5.8197,0;6.9675,4.8338,0;7.3768,5.4104,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.8143,5.6525,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI182878_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182878_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182878_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182878_s0.sdf

Formula	C₂₁H₃₄O₇
MW	398.5
InChIKey	FKHKXGQDMKLQLK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	0.635
PSA	116.45
MR	103.262
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-321.13896
PM7_Total_Energy_ev	-5106.14516
PM7_Electronic_Energy_ev	-45809.67013
PM7_Dipole_Debye	2.37068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.433
PM7_LUMO_Energy_ev	0.766
PM7_COSMO_Area_square_ang	399.04
PM7_COSMO_Volue_cubic_ang	501.37
PM7_Electron_Affinity_ev	-0.766
PM7_Ionization_Energy_ev	9.433
PM7_Energy_Gap_ev	10.199
PM7_Global_Hardness_ev	5.0995
PM7_Global_Softness_ev	0.19609765663300324
PM7_Chemical_Potential_ev	-4.3335
PM7_Electronigativity_ev	4.3335
PM7_Back_Donation_Energy_ev	-1.274875
PM7_Electrophilicity_ev	1.8412807383076772
OPENEYE_Name	(1~{S},4~{S},4~{a}~{R},6~{S},8~{a}~{S})-1-isopropyl-4,7-dimethyl-6-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4,4~{a},5,6,8~{a}-hexahydro-1~{H}-naphthalen-2-one
SMILES	C1=C(C(CC2C1C(C(=O)CC2C)C(C)C)OC3C(C(C(C(O3)CO)O)O)O)C
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@H]2C[C@@H]3[C@@H](C)CC(=O)[C@H]([C@@H]3C=C2C)C(C)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C21H34O7/c1-9(2)17-13-5-11(4)15(7-12(13)10(3)6-14(17)23)27-21-20(26)19(25)18(24)16(8-22)28-21/h5,9-10,12-13,15-22,24-26H,6-8H2,1-4H3
InChI_3D	1S/C21H34O7/c1-9(2)17-13-5-11(4)15(7-12(13)10(3)6-14(17)23)27-21-20(26)19(25)18(24)16(8-22)28-21/h5,9-10,12-13,15-22,24-26H,6-8H2,1-4H3/t10-,12+,13+,15-,16-,17-,18-,19-,20-,21-/m0/s1
AuxInfo	1/0/N:18,19,17,16,1,4,5,20,21,10,2,9,6,3,7,14,8,12,11,13,15,27,22,25,24,26,28,23/E:(1,2)/rA:62cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1;s2s5;s3s6;s5s6;s4s9;;s11;s11;s12;s13;s2;s10;;;s14;s8s18s19;d3;s14s15;s11;s12;s13;s20;s7s15;s1;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s24;s25;s26;s27;/rC:3.2949,3.3691,0;2.4269,2.8714,0;4.18,5.8716,0;3.3114,6.3784,0;1.559,4.3849,0;3.3043,4.3707,0;1.5589,3.3794,0;4.1726,4.8667,0;2.4356,4.8775,0;2.4354,5.8803,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.4225,1.8714,0;.7114,5.58,0;6.0652,4.1736,0;6.8839,5.3268,0;-1.4725,3.1448,0;5.898,5.1595,0;5.049,6.3664,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;3.7264,3.1164,0;2.9923,6.7633,0;3.6348,6.7597,0;1.0663,4.3,0;1.3917,4.8561,0;2.8695,4.1237,0;1.0667,3.4672,0;4.341,4.396,0;2.8692,5.1266,0;2.2664,6.3509,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.9225,1.8692,0;1.9225,1.8737,0;2.4203,1.3714,0;.7972,5.0874,0;.6255,6.0726,0;.2188,5.4942,0;6.5582,4.2572,0;5.5723,4.0899,0;6.1489,3.6806,0;6.8002,5.8197,0;6.9675,4.8338,0;7.3768,5.4104,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.8143,5.6525,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI182878_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182878_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182878_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182878_s0.sdf