CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28832 (8436)

Formula C₂₅H₃₈O₈

MW 466.57

InChIKey VFUIRAVTUVCQTF-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 1.8756

PSA 133.52

MR 118.826

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -370.39738

PM7_Total_Energy_ev -5947.38824

PM7_Electronic_Energy_ev -56924.5662

PM7_Dipole_Debye 4.60177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.728

PM7_LUMO_Energy_ev 0.146

PM7_COSMO_Area_square_ang 440.56

PM7_COSMO_Volue_cubic_ang 558.12

PM7_Electron_Affinity_ev -0.146

PM7_Ionization_Energy_ev 9.728

PM7_Energy_Gap_ev 9.874

PM7_Global_Hardness_ev 4.937

PM7_Global_Softness_ev 0.20255215718047398

PM7_Chemical_Potential_ev -4.791

PM7_Electronigativity_ev 4.791

PM7_Back_Donation_Energy_ev -1.23425

PM7_Electrophilicity_ev 2.3246588008912297

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S})-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES C1(=O)CCC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C

Canonical_SMILES OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CCC3=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/f/h30H

InChI_3D 1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1

AuxInfo 1/1/N:25,24,5,6,4,3,8,7,10,9,11,14,17,15,13,16,1,19,18,20,12,2,21,23,22,26,31,30,32,27,29,33,28/E:(30,31)/F:25,24,5,6,4,3,8,7,10,9,11,14,17,15,13,16,1,19,18,20,12,2,21,23,22,26,31,30,32,29,27,33,28/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;;;s7;s8;;s2;s4;s5s11;s6s13;s7s15;s8s11;s12;s18;s19;s20;s1s9s13;s10s14s16;s22;s23;d1;d2;s12s21;s2;s18;s19;s20;s17s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s29;s30;s31;s32;/rC:7.0546,7.0803,0;-1.2132,2.441,0;7.9257,6.5634,0;7.9185,5.5534,0;4.4189,3.5689,0;5.293,4.065,0;4.4297,6.5874,0;1.8241,5.0887,0;5.3102,7.0863,0;2.695,5.5915,0;2.6832,3.5803,0;-.8675,1.5027,0;6.1747,5.5659,0;3.5553,4.0729,0;5.3,5.0698,0;4.4283,5.5801,0;1.8182,4.0831,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;6.182,6.5759,0;3.5599,5.0785,0;7.0463,6.073,0;4.4248,4.5766,0;7.0604,8.0802,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;8.1016,7.0315,0;8.4173,6.4723,0;8.4185,5.5498,0;7.9149,5.0534,0;4.7378,3.1838,0;4.0954,3.1877,0;5.786,4.1483,0;5.4606,3.5939,0;3.937,6.5024,0;4.2614,7.0582,0;1.3314,5.0038,0;1.654,5.5589,0;4.9917,7.4717,0;5.6342,7.4672,0;2.3751,5.9758,0;3.0194,5.972,0;3.0018,3.195,0;2.3598,3.199,0;-1.3597,1.4149,0;6.3005,5.082,0;3.124,4.3259,0;5.3034,5.5697,0;3.9954,5.8304,0;1.3262,4.1724,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;7.2978,6.5052,0;6.7948,5.6408,0;7.4785,5.8215,0;4.1739,4.1441,0;4.6758,5.0091,0;4.8573,4.3257,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI28832;ChEBI37451;ChEBI133504;ChEBI179724_s0;ChEBI179730_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28832.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28832.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28832.sdf

Formula	C₂₅H₃₈O₈
MW	466.57
InChIKey	VFUIRAVTUVCQTF-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	1.8756
PSA	133.52
MR	118.826
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-370.39738
PM7_Total_Energy_ev	-5947.38824
PM7_Electronic_Energy_ev	-56924.5662
PM7_Dipole_Debye	4.60177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.728
PM7_LUMO_Energy_ev	0.146
PM7_COSMO_Area_square_ang	440.56
PM7_COSMO_Volue_cubic_ang	558.12
PM7_Electron_Affinity_ev	-0.146
PM7_Ionization_Energy_ev	9.728
PM7_Energy_Gap_ev	9.874
PM7_Global_Hardness_ev	4.937
PM7_Global_Softness_ev	0.20255215718047398
PM7_Chemical_Potential_ev	-4.791
PM7_Electronigativity_ev	4.791
PM7_Back_Donation_Energy_ev	-1.23425
PM7_Electrophilicity_ev	2.3246588008912297
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S})-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C1(=O)CCC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CCC3=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/f/h30H
InChI_3D	1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1
AuxInfo	1/1/N:25,24,5,6,4,3,8,7,10,9,11,14,17,15,13,16,1,19,18,20,12,2,21,23,22,26,31,30,32,27,29,33,28/E:(30,31)/F:25,24,5,6,4,3,8,7,10,9,11,14,17,15,13,16,1,19,18,20,12,2,21,23,22,26,31,30,32,29,27,33,28/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;;;s7;s8;;s2;s4;s5s11;s6s13;s7s15;s8s11;s12;s18;s19;s20;s1s9s13;s10s14s16;s22;s23;d1;d2;s12s21;s2;s18;s19;s20;s17s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s29;s30;s31;s32;/rC:7.0546,7.0803,0;-1.2132,2.441,0;7.9257,6.5634,0;7.9185,5.5534,0;4.4189,3.5689,0;5.293,4.065,0;4.4297,6.5874,0;1.8241,5.0887,0;5.3102,7.0863,0;2.695,5.5915,0;2.6832,3.5803,0;-.8675,1.5027,0;6.1747,5.5659,0;3.5553,4.0729,0;5.3,5.0698,0;4.4283,5.5801,0;1.8182,4.0831,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;6.182,6.5759,0;3.5599,5.0785,0;7.0463,6.073,0;4.4248,4.5766,0;7.0604,8.0802,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;8.1016,7.0315,0;8.4173,6.4723,0;8.4185,5.5498,0;7.9149,5.0534,0;4.7378,3.1838,0;4.0954,3.1877,0;5.786,4.1483,0;5.4606,3.5939,0;3.937,6.5024,0;4.2614,7.0582,0;1.3314,5.0038,0;1.654,5.5589,0;4.9917,7.4717,0;5.6342,7.4672,0;2.3751,5.9758,0;3.0194,5.972,0;3.0018,3.195,0;2.3598,3.199,0;-1.3597,1.4149,0;6.3005,5.082,0;3.124,4.3259,0;5.3034,5.5697,0;3.9954,5.8304,0;1.3262,4.1724,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;7.2978,6.5052,0;6.7948,5.6408,0;7.4785,5.8215,0;4.1739,4.1441,0;4.6758,5.0091,0;4.8573,4.3257,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI28832;ChEBI37451;ChEBI133504;ChEBI179724_s0;ChEBI179730_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28832.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28832.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28832.sdf