CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182070_s0 (97356)

Formula C₃₂H₄₆O₁₁

MW 606.71

InChIKey DPFSNFFFCPHBOW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 94

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.59

logP 1.6868

PSA 161.21

MR 152.334

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -449.84428

PM7_Total_Energy_ev -7799.24136

PM7_Electronic_Energy_ev -85069.20446

PM7_Dipole_Debye 10.57344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.959

PM7_LUMO_Energy_ev -0.053

PM7_COSMO_Area_square_ang 549.57

PM7_COSMO_Volue_cubic_ang 715.68

PM7_Electron_Affinity_ev 0.053

PM7_Ionization_Energy_ev 9.959

PM7_Energy_Gap_ev 9.906

PM7_Global_Hardness_ev 4.953

PM7_Global_Softness_ev 0.20189783969311528

PM7_Chemical_Potential_ev -5.006

PM7_Electronigativity_ev 5.006

PM7_Back_Donation_Energy_ev -1.23825

PM7_Electrophilicity_ev 2.529783565515849

OPENEYE_Name [(3~{S},6~{R},8~{S},9~{R},10~{R},13~{S},14~{R},17~{R})-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2~{H}-furan-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-6-yl] acetate

SMILES C1=C(COC1=O)C2CCC3(C2(CCC4C3(CC(C5=CC(CCC54C)OC6C(C(C(C(O6)C)O)OC)O)OC(=O)C)O)C)O

Canonical_SMILES CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3(C(=C2)[C@H](OC(=O)C)C[C@@]2([C@@H]3CC[C@@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)O)C)O[C@@H]([C@@H]1O)C

InChI 1/C32H46O11/c1-16-25(35)27(39-5)26(36)28(41-16)43-19-6-9-29(3)21(13-19)22(42-17(2)33)14-31(37)23(29)8-10-30(4)20(7-11-32(30,31)38)18-12-24(34)40-15-18/h12-13,16,19-20,22-23,25-28,35-38H,6-11,14-15H2,1-5H3

InChI_3D 1S/C32H46O11/c1-16-25(35)27(39-5)26(36)28(41-16)43-19-6-9-29(3)21(13-19)22(42-17(2)33)14-31(37)23(29)8-10-30(4)20(7-11-32(30,31)38)18-12-24(34)40-15-18/h12-13,16,19-20,22-23,25-28,35-38H,6-11,14-15H2,1-5H3/t16-,19+,20-,22-,23-,25+,26-,27+,28+,29+,30+,31+,32-/m1/s1

AuxInfo 1/0/N:29,28,30,31,32,8,9,10,11,12,13,1,2,14,7,22,6,3,15,16,4,17,18,5,20,21,19,23,24,25,27,26,34,33,37,38,40,39,43,35,36,41,42/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s3;;;;s8;s10;s9;;s2s8;s3s9;s4s14;s10;;s19;s19;s20;s21;s4s11s18;s12s16;s13s25;s14s18s26;s6;s22;s24;s25;;d5;d6;s5s7;s22s23;s20;s21;s26;s27;s6s17;s15s23;s19s32;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s37;s38;s39;s40;/rC:-1.0953,12.0764,0;2.4628,4.8483,0;-1.3454,11.1067,0;2.1283,5.7923,0;-1.9404,12.6109,0;5.1574,6.9179,0;-2.3449,11.0424,0;.8288,4.2626,0;.4299,10.5272,0;-.1975,7.0878,0;.4839,5.2072,0;-.5368,8.0413,0;1.4235,10.3456,0;2.4361,7.5026,0;1.8182,4.0831,0;-.2296,9.7585,0;2.7738,6.556,0;.7945,6.9125,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.1386,5.9705,0;.1165,8.8118,0;1.11,8.6302,0;1.4477,7.683,0;6.0262,7.4131,0;-1.4725,3.1448,0;1.4738,5.0284,0;.7611,9.5763,0;1.2841,-1.5333,0;-2.0018,13.609,0;5.1519,5.9179,0;-2.7141,11.9767,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;2.8543,8.7715,0;.4639,7.8624,0;4.2941,7.4227,0;1.2132,2.441,0;.642,-.7667,0;-.6305,12.2606,0;2.9548,4.7589,0;-2.8264,10.9079,0;-2.2611,10.5495,0;.8273,3.7626,0;.3363,4.1763,0;-.0008,10.7812,0;.6045,10.9957,0;-.1988,6.5878,0;-.6903,7.0034,0;.0502,4.9585,0;.1652,5.5925,0;-.9715,7.7941,0;-.856,8.4262,0;1.5134,10.8375,0;1.9154,10.2558,0;2.4392,8.0025,0;2.9291,7.5863,0;2.2505,3.8319,0;-.6633,9.5096,0;3.0934,6.1715,0;1.2867,6.8247,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;6.2738,6.9788,0;5.7785,7.8475,0;6.4605,7.6608,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;1.0027,4.8608,0;1.9449,5.196,0;1.6414,4.5573,0;.3788,9.8986,0;1.1433,9.254,0;1.0834,9.9586,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;-1.9551,-1.2359,0;2.9122,.4164,0;3.0685,9.2233,0;.2956,8.3332,0;

Duplicates ChEBI182070_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182070_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182070_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182070_s0.sdf

Formula	C₃₂H₄₆O₁₁
MW	606.71
InChIKey	DPFSNFFFCPHBOW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	94
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.59
logP	1.6868
PSA	161.21
MR	152.334
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-449.84428
PM7_Total_Energy_ev	-7799.24136
PM7_Electronic_Energy_ev	-85069.20446
PM7_Dipole_Debye	10.57344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.959
PM7_LUMO_Energy_ev	-0.053
PM7_COSMO_Area_square_ang	549.57
PM7_COSMO_Volue_cubic_ang	715.68
PM7_Electron_Affinity_ev	0.053
PM7_Ionization_Energy_ev	9.959
PM7_Energy_Gap_ev	9.906
PM7_Global_Hardness_ev	4.953
PM7_Global_Softness_ev	0.20189783969311528
PM7_Chemical_Potential_ev	-5.006
PM7_Electronigativity_ev	5.006
PM7_Back_Donation_Energy_ev	-1.23825
PM7_Electrophilicity_ev	2.529783565515849
OPENEYE_Name	[(3~{S},6~{R},8~{S},9~{R},10~{R},13~{S},14~{R},17~{R})-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2~{H}-furan-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-6-yl] acetate
SMILES	C1=C(COC1=O)C2CCC3(C2(CCC4C3(CC(C5=CC(CCC54C)OC6C(C(C(C(O6)C)O)OC)O)OC(=O)C)O)C)O
Canonical_SMILES	CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3(C(=C2)[C@H](OC(=O)C)C[C@@]2([C@@H]3CC[C@@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)O)C)O[C@@H]([C@@H]1O)C
InChI	1/C32H46O11/c1-16-25(35)27(39-5)26(36)28(41-16)43-19-6-9-29(3)21(13-19)22(42-17(2)33)14-31(37)23(29)8-10-30(4)20(7-11-32(30,31)38)18-12-24(34)40-15-18/h12-13,16,19-20,22-23,25-28,35-38H,6-11,14-15H2,1-5H3
InChI_3D	1S/C32H46O11/c1-16-25(35)27(39-5)26(36)28(41-16)43-19-6-9-29(3)21(13-19)22(42-17(2)33)14-31(37)23(29)8-10-30(4)20(7-11-32(30,31)38)18-12-24(34)40-15-18/h12-13,16,19-20,22-23,25-28,35-38H,6-11,14-15H2,1-5H3/t16-,19+,20-,22-,23-,25+,26-,27+,28+,29+,30+,31+,32-/m1/s1
AuxInfo	1/0/N:29,28,30,31,32,8,9,10,11,12,13,1,2,14,7,22,6,3,15,16,4,17,18,5,20,21,19,23,24,25,27,26,34,33,37,38,40,39,43,35,36,41,42/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s3;;;;s8;s10;s9;;s2s8;s3s9;s4s14;s10;;s19;s19;s20;s21;s4s11s18;s12s16;s13s25;s14s18s26;s6;s22;s24;s25;;d5;d6;s5s7;s22s23;s20;s21;s26;s27;s6s17;s15s23;s19s32;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s37;s38;s39;s40;/rC:-1.0953,12.0764,0;2.4628,4.8483,0;-1.3454,11.1067,0;2.1283,5.7923,0;-1.9404,12.6109,0;5.1574,6.9179,0;-2.3449,11.0424,0;.8288,4.2626,0;.4299,10.5272,0;-.1975,7.0878,0;.4839,5.2072,0;-.5368,8.0413,0;1.4235,10.3456,0;2.4361,7.5026,0;1.8182,4.0831,0;-.2296,9.7585,0;2.7738,6.556,0;.7945,6.9125,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.1386,5.9705,0;.1165,8.8118,0;1.11,8.6302,0;1.4477,7.683,0;6.0262,7.4131,0;-1.4725,3.1448,0;1.4738,5.0284,0;.7611,9.5763,0;1.2841,-1.5333,0;-2.0018,13.609,0;5.1519,5.9179,0;-2.7141,11.9767,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;2.8543,8.7715,0;.4639,7.8624,0;4.2941,7.4227,0;1.2132,2.441,0;.642,-.7667,0;-.6305,12.2606,0;2.9548,4.7589,0;-2.8264,10.9079,0;-2.2611,10.5495,0;.8273,3.7626,0;.3363,4.1763,0;-.0008,10.7812,0;.6045,10.9957,0;-.1988,6.5878,0;-.6903,7.0034,0;.0502,4.9585,0;.1652,5.5925,0;-.9715,7.7941,0;-.856,8.4262,0;1.5134,10.8375,0;1.9154,10.2558,0;2.4392,8.0025,0;2.9291,7.5863,0;2.2505,3.8319,0;-.6633,9.5096,0;3.0934,6.1715,0;1.2867,6.8247,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;6.2738,6.9788,0;5.7785,7.8475,0;6.4605,7.6608,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;1.0027,4.8608,0;1.9449,5.196,0;1.6414,4.5573,0;.3788,9.8986,0;1.1433,9.254,0;1.0834,9.9586,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;-1.9551,-1.2359,0;2.9122,.4164,0;3.0685,9.2233,0;.2956,8.3332,0;
Duplicates	ChEBI182070_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182070_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182070_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182070_s0.sdf