CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192274 (105908)

Formula C₂₈H₄₂O₇

MW 490.64

InChIKey IUNGBSYMDFEAMS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 79

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.5867

PSA 106.2

MR 136.347

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.55589

PM7_Total_Energy_ev -6073.39123

PM7_Electronic_Energy_ev -62045.28823

PM7_Dipole_Debye 4.56596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.266

PM7_LUMO_Energy_ev -0.474

PM7_COSMO_Area_square_ang 485.8

PM7_COSMO_Volue_cubic_ang 631.03

PM7_Electron_Affinity_ev 0.474

PM7_Ionization_Energy_ev 9.266

PM7_Energy_Gap_ev 8.792

PM7_Global_Hardness_ev 4.396

PM7_Global_Softness_ev 0.22747952684258416

PM7_Chemical_Potential_ev -4.87

PM7_Electronigativity_ev 4.87

PM7_Back_Donation_Energy_ev -1.099

PM7_Electrophilicity_ev 2.697554595086442

OPENEYE_Name methyl 5-[[(1~{S},4~{a}~{S},5~{R},6~{S},8~{a}~{S})-6-hydroxy-5-(3-hydroxy-3-methyl-butyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]methyl]-6-methoxy-2-methyl-4-oxo-pyran-3-carboxylate

SMILES c1(c(oc(c(c1=O)CC2C(=C)CCC3C2(CCC(C3(C)CCC(C)(C)O)O)C)OC)C)C(=O)OC

Canonical_SMILES COC(=O)c1c(C)oc(c(c1=O)C[C@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@@H]([C@]2(C)CCC(O)(C)C)O)OC

InChI 1/C28H42O7/c1-16-9-10-20-27(5,12-11-21(29)28(20,6)14-13-26(3,4)32)19(16)15-18-23(30)22(24(31)33-7)17(2)35-25(18)34-8/h19-21,29,32H,1,9-15H2,2-8H3

InChI_3D 1S/C28H42O7/c1-16-9-10-20-27(5,12-11-21(29)28(20,6)14-13-26(3,4)32)19(16)15-18-23(30)22(24(31)33-7)17(2)35-25(18)34-8/h19-21,29,32H,1,9-15H2,2-8H3/t19-,20-,21-,27-,28+/m0/s1

AuxInfo 1/0/N:7,18,21,22,19,20,24,23,9,10,11,12,27,26,25,6,3,2,13,14,15,1,5,8,4,28,16,17,32,29,30,33,35,34,31/E:(3,4)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;d6;s1;s6;s9;;s11;s6;s10;s11;s12s13s14;s14s15;s3;s16;s17;;;;;s2s13;s17;s26;s21s22s27;d5;d8;s3s4;s15;s28;s4s23;s8s24;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s32;s33;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.2329,-1.052,0;4.8746,-.2851,0;-1.7328,-.0038,0;4.5768,-1.997,0;3.9348,-2.771,0;.9683,-2.2422,0;1.6154,-1.4735,0;3.2471,-.881,0;2.9456,-2.5906,0;1.3134,-3.1869,0;2.6005,-1.646,0;2.3057,-3.3627,0;-2.3856,2.3732,0;3.5851,-1.8208,0;3.8245,-4.232,0;1.9684,-7.229,0;.6876,-7.8286,0;2.3886,3.3732,0;-2.5966,-1.505,0;1.7328,-.0038,0;1.7095,-5.008,0;1.3689,-5.9482,0;1.0282,-6.8884,0;0,-1,0;-2.5995,.495,0;0,2.0104,0;-.4098,-3.4917,0;.088,-6.5477,0;2.3856,2.3732,0;-1.7313,-1.0038,0;4.703,.1846,0;5.3672,-.3712,0;5.0093,-1.7462,0;4.8996,-2.3788,0;4.3683,-3.0202,0;3.7629,-3.2405,0;.5354,-2.4924,0;.6472,-1.859,0;1.1826,-1.2232,0;1.7863,-1.0036,0;3.4178,-.411,0;2.4529,-2.5056,0;1.3133,-3.6869,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;3.4977,-2.3131,0;3.6725,-1.3285,0;4.0774,-1.9082,0;4.0728,-3.7981,0;3.5761,-4.6659,0;4.2584,-4.4804,0;2.1387,-6.7589,0;1.7981,-7.6991,0;2.4385,-7.3994,0;1.1577,-7.9989,0;.2175,-7.6583,0;.5172,-8.2987,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;1.9834,.4289,0;1.4822,-.4364,0;2.1796,-5.1783,0;1.2394,-4.8377,0;1.839,-6.1185,0;.8988,-5.7779,0;-.5806,-3.9616,0;-.2945,-6.8697,0;

Duplicates ChEBI192274

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192274.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192274.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192274.sdf

Formula	C₂₈H₄₂O₇
MW	490.64
InChIKey	IUNGBSYMDFEAMS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	79
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.5867
PSA	106.2
MR	136.347
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.55589
PM7_Total_Energy_ev	-6073.39123
PM7_Electronic_Energy_ev	-62045.28823
PM7_Dipole_Debye	4.56596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.266
PM7_LUMO_Energy_ev	-0.474
PM7_COSMO_Area_square_ang	485.8
PM7_COSMO_Volue_cubic_ang	631.03
PM7_Electron_Affinity_ev	0.474
PM7_Ionization_Energy_ev	9.266
PM7_Energy_Gap_ev	8.792
PM7_Global_Hardness_ev	4.396
PM7_Global_Softness_ev	0.22747952684258416
PM7_Chemical_Potential_ev	-4.87
PM7_Electronigativity_ev	4.87
PM7_Back_Donation_Energy_ev	-1.099
PM7_Electrophilicity_ev	2.697554595086442
OPENEYE_Name	methyl 5-[[(1~{S},4~{a}~{S},5~{R},6~{S},8~{a}~{S})-6-hydroxy-5-(3-hydroxy-3-methyl-butyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]methyl]-6-methoxy-2-methyl-4-oxo-pyran-3-carboxylate
SMILES	c1(c(oc(c(c1=O)CC2C(=C)CCC3C2(CCC(C3(C)CCC(C)(C)O)O)C)OC)C)C(=O)OC
Canonical_SMILES	COC(=O)c1c(C)oc(c(c1=O)C[C@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@@H]([C@]2(C)CCC(O)(C)C)O)OC
InChI	1/C28H42O7/c1-16-9-10-20-27(5,12-11-21(29)28(20,6)14-13-26(3,4)32)19(16)15-18-23(30)22(24(31)33-7)17(2)35-25(18)34-8/h19-21,29,32H,1,9-15H2,2-8H3
InChI_3D	1S/C28H42O7/c1-16-9-10-20-27(5,12-11-21(29)28(20,6)14-13-26(3,4)32)19(16)15-18-23(30)22(24(31)33-7)17(2)35-25(18)34-8/h19-21,29,32H,1,9-15H2,2-8H3/t19-,20-,21-,27-,28+/m0/s1
AuxInfo	1/0/N:7,18,21,22,19,20,24,23,9,10,11,12,27,26,25,6,3,2,13,14,15,1,5,8,4,28,16,17,32,29,30,33,35,34,31/E:(3,4)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;d6;s1;s6;s9;;s11;s6;s10;s11;s12s13s14;s14s15;s3;s16;s17;;;;;s2s13;s17;s26;s21s22s27;d5;d8;s3s4;s15;s28;s4s23;s8s24;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s32;s33;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.2329,-1.052,0;4.8746,-.2851,0;-1.7328,-.0038,0;4.5768,-1.997,0;3.9348,-2.771,0;.9683,-2.2422,0;1.6154,-1.4735,0;3.2471,-.881,0;2.9456,-2.5906,0;1.3134,-3.1869,0;2.6005,-1.646,0;2.3057,-3.3627,0;-2.3856,2.3732,0;3.5851,-1.8208,0;3.8245,-4.232,0;1.9684,-7.229,0;.6876,-7.8286,0;2.3886,3.3732,0;-2.5966,-1.505,0;1.7328,-.0038,0;1.7095,-5.008,0;1.3689,-5.9482,0;1.0282,-6.8884,0;0,-1,0;-2.5995,.495,0;0,2.0104,0;-.4098,-3.4917,0;.088,-6.5477,0;2.3856,2.3732,0;-1.7313,-1.0038,0;4.703,.1846,0;5.3672,-.3712,0;5.0093,-1.7462,0;4.8996,-2.3788,0;4.3683,-3.0202,0;3.7629,-3.2405,0;.5354,-2.4924,0;.6472,-1.859,0;1.1826,-1.2232,0;1.7863,-1.0036,0;3.4178,-.411,0;2.4529,-2.5056,0;1.3133,-3.6869,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;3.4977,-2.3131,0;3.6725,-1.3285,0;4.0774,-1.9082,0;4.0728,-3.7981,0;3.5761,-4.6659,0;4.2584,-4.4804,0;2.1387,-6.7589,0;1.7981,-7.6991,0;2.4385,-7.3994,0;1.1577,-7.9989,0;.2175,-7.6583,0;.5172,-8.2987,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;1.9834,.4289,0;1.4822,-.4364,0;2.1796,-5.1783,0;1.2394,-4.8377,0;1.839,-6.1185,0;.8988,-5.7779,0;-.5806,-3.9616,0;-.2945,-6.8697,0;
Duplicates	ChEBI192274
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192274.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192274.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192274.sdf