CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32709 (10385)

Formula C₂₅H₃₄O₈

MW 462.54

InChIKey GCIVSXAHMONYLO-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 11

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 1.94

logP 1.5717

PSA 133.52

MR 117.878

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -326.7601

PM7_Total_Energy_ev -5892.17977

PM7_Electronic_Energy_ev -54604.13126

PM7_Dipole_Debye 6.71072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.419

PM7_LUMO_Energy_ev -0.519

PM7_COSMO_Area_square_ang 427.79

PM7_COSMO_Volue_cubic_ang 544.6

PM7_Electron_Affinity_ev 0.519

PM7_Ionization_Energy_ev 9.419

PM7_Energy_Gap_ev 8.9

PM7_Global_Hardness_ev 4.45

PM7_Global_Softness_ev 0.2247191011235955

PM7_Chemical_Potential_ev -4.969

PM7_Electronigativity_ev 4.969

PM7_Back_Donation_Energy_ev -1.1125

PM7_Electrophilicity_ev 2.7742652808988764

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

SMILES C1=CC2C(CCC3(C2CCC3OC4C(C(C(C(O4)C(=O)O)O)O)O)C)C5(C1=CC(=O)CC5)C

Canonical_SMILES O=C1CC[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C

InChI 1/C25H34O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h3-4,11,14-21,23,27-29H,5-10H2,1-2H3,(H,30,31)/f/h30H

InChI_3D 1S/C25H34O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h3-4,11,14-21,23,27-29H,5-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1

AuxInfo 1/1/N:24,25,1,3,9,11,7,10,8,12,2,4,5,13,16,15,17,19,18,20,14,6,21,22,23,26,31,30,32,27,29,33,28/E:(30,31)/F:24,25,1,3,9,11,7,10,8,12,2,4,5,13,16,15,17,19,18,20,14,6,21,22,23,26,31,30,32,29,27,33,28/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;s5;s7;;;s9;s10;s3;s6;s10s13;s9s13;s11;s14;s18;s19;s20;s4s8s15;s12s16s17;s22;s23;d5;d6;s14s21;s6;s18;s19;s20;s17s21;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s29;s30;s31;s32;/rC:3.3292,7.3972,0;2.469,8.9049,0;3.3248,6.3922,0;2.4668,7.9033,0;1.607,9.4127,0;-1.2132,2.441,0;.7332,8.915,0;.7214,7.9094,0;3.3132,3.3742,0;.7029,5.9093,0;2.4362,2.8731,0;.6992,4.8972,0;2.4523,5.8939,0;-.8675,1.5027,0;1.5804,6.4039,0;2.4482,4.8883,0;1.5589,3.3794,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.5923,7.4067,0;1.5712,4.3873,0;1.5959,8.4067,0;2.433,3.88,0;1.6143,10.4127,0;-.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;3.7636,7.6447,0;2.9034,9.1525,0;3.7567,6.1402,0;.5659,9.3861,0;.24,8.8329,0;.2297,8.0001,0;.5486,7.4403,0;3.5613,2.94,0;3.7474,3.6222,0;.5357,6.3805,0;.21,5.8253,0;2.1143,2.4905,0;2.7564,2.4891,0;.2072,4.9861,0;.5259,4.4282,0;2.018,5.646,0;-1.3597,1.4149,0;2.0156,6.6501,0;2.9317,5.0156,0;1.0672,3.4702,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0959,8.4084,0;2.0959,8.4049,0;1.5976,8.9067,0;2.1794,3.4491,0;2.6866,4.3109,0;2.8639,3.6264,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI32709

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32709.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32709.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32709.sdf

Formula	C₂₅H₃₄O₈
MW	462.54
InChIKey	GCIVSXAHMONYLO-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	11
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	1.94
logP	1.5717
PSA	133.52
MR	117.878
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-326.7601
PM7_Total_Energy_ev	-5892.17977
PM7_Electronic_Energy_ev	-54604.13126
PM7_Dipole_Debye	6.71072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.419
PM7_LUMO_Energy_ev	-0.519
PM7_COSMO_Area_square_ang	427.79
PM7_COSMO_Volue_cubic_ang	544.6
PM7_Electron_Affinity_ev	0.519
PM7_Ionization_Energy_ev	9.419
PM7_Energy_Gap_ev	8.9
PM7_Global_Hardness_ev	4.45
PM7_Global_Softness_ev	0.2247191011235955
PM7_Chemical_Potential_ev	-4.969
PM7_Electronigativity_ev	4.969
PM7_Back_Donation_Energy_ev	-1.1125
PM7_Electrophilicity_ev	2.7742652808988764
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C1=CC2C(CCC3(C2CCC3OC4C(C(C(C(O4)C(=O)O)O)O)O)C)C5(C1=CC(=O)CC5)C
Canonical_SMILES	O=C1CC[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C
InChI	1/C25H34O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h3-4,11,14-21,23,27-29H,5-10H2,1-2H3,(H,30,31)/f/h30H
InChI_3D	1S/C25H34O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h3-4,11,14-21,23,27-29H,5-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1
AuxInfo	1/1/N:24,25,1,3,9,11,7,10,8,12,2,4,5,13,16,15,17,19,18,20,14,6,21,22,23,26,31,30,32,27,29,33,28/E:(30,31)/F:24,25,1,3,9,11,7,10,8,12,2,4,5,13,16,15,17,19,18,20,14,6,21,22,23,26,31,30,32,29,27,33,28/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;s5;s7;;;s9;s10;s3;s6;s10s13;s9s13;s11;s14;s18;s19;s20;s4s8s15;s12s16s17;s22;s23;d5;d6;s14s21;s6;s18;s19;s20;s17s21;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s29;s30;s31;s32;/rC:3.3292,7.3972,0;2.469,8.9049,0;3.3248,6.3922,0;2.4668,7.9033,0;1.607,9.4127,0;-1.2132,2.441,0;.7332,8.915,0;.7214,7.9094,0;3.3132,3.3742,0;.7029,5.9093,0;2.4362,2.8731,0;.6992,4.8972,0;2.4523,5.8939,0;-.8675,1.5027,0;1.5804,6.4039,0;2.4482,4.8883,0;1.5589,3.3794,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.5923,7.4067,0;1.5712,4.3873,0;1.5959,8.4067,0;2.433,3.88,0;1.6143,10.4127,0;-.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;3.7636,7.6447,0;2.9034,9.1525,0;3.7567,6.1402,0;.5659,9.3861,0;.24,8.8329,0;.2297,8.0001,0;.5486,7.4403,0;3.5613,2.94,0;3.7474,3.6222,0;.5357,6.3805,0;.21,5.8253,0;2.1143,2.4905,0;2.7564,2.4891,0;.2072,4.9861,0;.5259,4.4282,0;2.018,5.646,0;-1.3597,1.4149,0;2.0156,6.6501,0;2.9317,5.0156,0;1.0672,3.4702,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0959,8.4084,0;2.0959,8.4049,0;1.5976,8.9067,0;2.1794,3.4491,0;2.6866,4.3109,0;2.8639,3.6264,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI32709
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32709.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32709.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32709.sdf