CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28332 (8162)

Formula C₃₂H₄₄O₁₂

MW 620.69

InChIKey LSMIOFMZNVEEBR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 93

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.5

logP 0.6427

PSA 196.35

MR 153.864

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -494.56117

PM7_Total_Energy_ev -8068.14863

PM7_Electronic_Energy_ev -86897.7663

PM7_Dipole_Debye 6.80284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.549

PM7_LUMO_Energy_ev -0.574

PM7_COSMO_Area_square_ang 550.38

PM7_COSMO_Volue_cubic_ang 721.35

PM7_Electron_Affinity_ev 0.574

PM7_Ionization_Energy_ev 9.549

PM7_Energy_Gap_ev 8.975

PM7_Global_Hardness_ev 4.4875

PM7_Global_Softness_ev 0.22284122562674094

PM7_Chemical_Potential_ev -5.0615

PM7_Electronigativity_ev 5.0615

PM7_Back_Donation_Energy_ev -1.121875

PM7_Electrophilicity_ev 2.854460417827298

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

SMILES c1cc(=O)occ1C2CCC3(C2(CCC4C3(CC(C5=CC(CCC54C)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)C)O)C)O

Canonical_SMILES OC[C@H]1O[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]3c2ccc(=O)oc2)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C32H44O12/c1-16(34)42-21-13-31(39)23(8-10-30(3)19(7-11-32(30,31)40)17-4-5-24(35)41-15-17)29(2)9-6-18(12-20(21)29)43-28-27(38)26(37)25(36)22(14-33)44-28/h4-5,12,15,18-19,21-23,25-28,33,36-40H,6-11,13-14H2,1-3H3

InChI_3D 1S/C32H44O12/c1-16(34)42-21-13-31(39)23(8-10-30(3)19(7-11-32(30,31)40)17-4-5-24(35)41-15-17)29(2)9-6-18(12-20(21)29)43-28-27(38)26(37)25(36)22(14-33)44-28/h4-5,12,15,18-19,21-23,25-28,33,36-40H,6-11,13-14H2,1-3H3/t18-,19+,21+,22+,23+,25+,26-,27+,28+,29-,30+,31-,32+/m0/s1

AuxInfo 1/0/N:29,30,31,1,2,9,10,11,12,13,14,3,15,32,4,8,5,16,17,6,18,23,19,7,21,20,22,24,25,26,28,27,42,34,33,38,37,39,41,40,35,43,44,36/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;d3;s2;;;;;s9;s11;s10;;s3s9;s5s10;s6s15;s11;;s20;s20;s21;s22;s6s12s19;s13s17;s14s26;s15s19s27;s8;s25;s26;s23;d7;d8;s4s7;s23s24;s20;s21;s22;s27;s28;s32;s8s18;s16s24;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s37;s38;s39;s40;s41;s42;/rC:;-.8675,.4975,0;5.962,-3.6743,0;.8675,1.5027,0;.8675,.4975,0;5.3206,-2.9051,0;-.8675,1.5027,0;7.2887,-1.3727,0;4.6327,-4.7907,0;2.0845,.9461,0;2.6898,-2.4972,0;3.9815,-4.0245,0;2.0406,-1.7208,0;3.0794,1.1206,0;5.0158,-1.1943,0;5.623,-4.6156,0;1.7328,-.0038,0;5.661,-1.9648,0;3.6809,-2.3174,0;5.3348,-9.076,0;4.3486,-8.9105,0;5.9758,-8.3084,0;3.9997,-7.9678,0;5.6269,-7.3656,0;4.3306,-3.0814,0;2.3859,-.7715,0;3.3807,-.5969,0;4.0261,-1.3681,0;7.9316,-.6067,0;4.9719,-3.8486,0;2.7251,.1692,0;2.8625,-6.6377,0;-1.735,2.0001,0;7.6306,-2.3124,0;0,2.0104,0;4.6371,-7.1906,0;6.8542,-9.9443,0;4.3614,-10.6604,0;7.4874,-7.4267,0;4.9676,.1409,0;3.0412,-1.5413,0;2.2126,-5.8777,0;6.3039,-1.1989,0;5.6255,-6.3656,0;0,-.5,0;-1.3001,.2469,0;6.4544,-3.5875,0;1.3012,1.7514,0;4.8049,-5.2601,0;4.2008,-5.0426,0;1.5925,1.0349,0;2.0857,1.4461,0;2.8621,-2.9666,0;2.2569,-2.7474,0;3.661,-4.4083,0;3.5489,-3.7738,0;1.7188,-2.1035,0;1.6077,-1.4706,0;2.993,1.6131,0;3.5719,1.207,0;4.8451,-.7243,0;5.449,-.9447,0;6.1156,-4.7013,0;1.4124,-.3876,0;6.0942,-2.2145,0;4.173,-2.2289,0;5.1668,-9.5469,0;3.8567,-9.0004,0;6.2985,-8.6903,0;3.5686,-8.2209,0;6.119,-7.2771,0;7.5486,-.2853,0;8.3145,-.9281,0;8.253,-.2237,0;4.5883,-4.1693,0;5.3555,-3.5279,0;5.2926,-4.2322,0;2.2548,.3388,0;2.8948,.6396,0;3.1955,-.0004,0;2.4824,-6.9626,0;3.2425,-6.3128,0;6.8564,-10.4443,0;3.9302,-10.9136,0;7.9216,-7.6748,0;5.0117,.639,0;2.7201,-1.1581,0;1.721,-5.9691,0;

Duplicates ChEBI28332

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28332.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28332.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28332.sdf

Formula	C₃₂H₄₄O₁₂
MW	620.69
InChIKey	LSMIOFMZNVEEBR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	93
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.5
logP	0.6427
PSA	196.35
MR	153.864
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-494.56117
PM7_Total_Energy_ev	-8068.14863
PM7_Electronic_Energy_ev	-86897.7663
PM7_Dipole_Debye	6.80284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.549
PM7_LUMO_Energy_ev	-0.574
PM7_COSMO_Area_square_ang	550.38
PM7_COSMO_Volue_cubic_ang	721.35
PM7_Electron_Affinity_ev	0.574
PM7_Ionization_Energy_ev	9.549
PM7_Energy_Gap_ev	8.975
PM7_Global_Hardness_ev	4.4875
PM7_Global_Softness_ev	0.22284122562674094
PM7_Chemical_Potential_ev	-5.0615
PM7_Electronigativity_ev	5.0615
PM7_Back_Donation_Energy_ev	-1.121875
PM7_Electrophilicity_ev	2.854460417827298
OPENEYE_Name	[(3~{S},6~{R},8~{S},9~{R},10~{R},13~{R},14~{R},17~{R})-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-6-yl] acetate
SMILES	c1cc(=O)occ1C2CCC3(C2(CCC4C3(CC(C5=CC(CCC54C)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)C)O)C)O
Canonical_SMILES	OC[C@H]1O[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]3c2ccc(=O)oc2)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C32H44O12/c1-16(34)42-21-13-31(39)23(8-10-30(3)19(7-11-32(30,31)40)17-4-5-24(35)41-15-17)29(2)9-6-18(12-20(21)29)43-28-27(38)26(37)25(36)22(14-33)44-28/h4-5,12,15,18-19,21-23,25-28,33,36-40H,6-11,13-14H2,1-3H3
InChI_3D	1S/C32H44O12/c1-16(34)42-21-13-31(39)23(8-10-30(3)19(7-11-32(30,31)40)17-4-5-24(35)41-15-17)29(2)9-6-18(12-20(21)29)43-28-27(38)26(37)25(36)22(14-33)44-28/h4-5,12,15,18-19,21-23,25-28,33,36-40H,6-11,13-14H2,1-3H3/t18-,19+,21+,22+,23+,25+,26-,27+,28+,29-,30+,31-,32+/m0/s1
AuxInfo	1/0/N:29,30,31,1,2,9,10,11,12,13,14,3,15,32,4,8,5,16,17,6,18,23,19,7,21,20,22,24,25,26,28,27,42,34,33,38,37,39,41,40,35,43,44,36/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;d3;s2;;;;;s9;s11;s10;;s3s9;s5s10;s6s15;s11;;s20;s20;s21;s22;s6s12s19;s13s17;s14s26;s15s19s27;s8;s25;s26;s23;d7;d8;s4s7;s23s24;s20;s21;s22;s27;s28;s32;s8s18;s16s24;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s37;s38;s39;s40;s41;s42;/rC:;-.8675,.4975,0;5.962,-3.6743,0;.8675,1.5027,0;.8675,.4975,0;5.3206,-2.9051,0;-.8675,1.5027,0;7.2887,-1.3727,0;4.6327,-4.7907,0;2.0845,.9461,0;2.6898,-2.4972,0;3.9815,-4.0245,0;2.0406,-1.7208,0;3.0794,1.1206,0;5.0158,-1.1943,0;5.623,-4.6156,0;1.7328,-.0038,0;5.661,-1.9648,0;3.6809,-2.3174,0;5.3348,-9.076,0;4.3486,-8.9105,0;5.9758,-8.3084,0;3.9997,-7.9678,0;5.6269,-7.3656,0;4.3306,-3.0814,0;2.3859,-.7715,0;3.3807,-.5969,0;4.0261,-1.3681,0;7.9316,-.6067,0;4.9719,-3.8486,0;2.7251,.1692,0;2.8625,-6.6377,0;-1.735,2.0001,0;7.6306,-2.3124,0;0,2.0104,0;4.6371,-7.1906,0;6.8542,-9.9443,0;4.3614,-10.6604,0;7.4874,-7.4267,0;4.9676,.1409,0;3.0412,-1.5413,0;2.2126,-5.8777,0;6.3039,-1.1989,0;5.6255,-6.3656,0;0,-.5,0;-1.3001,.2469,0;6.4544,-3.5875,0;1.3012,1.7514,0;4.8049,-5.2601,0;4.2008,-5.0426,0;1.5925,1.0349,0;2.0857,1.4461,0;2.8621,-2.9666,0;2.2569,-2.7474,0;3.661,-4.4083,0;3.5489,-3.7738,0;1.7188,-2.1035,0;1.6077,-1.4706,0;2.993,1.6131,0;3.5719,1.207,0;4.8451,-.7243,0;5.449,-.9447,0;6.1156,-4.7013,0;1.4124,-.3876,0;6.0942,-2.2145,0;4.173,-2.2289,0;5.1668,-9.5469,0;3.8567,-9.0004,0;6.2985,-8.6903,0;3.5686,-8.2209,0;6.119,-7.2771,0;7.5486,-.2853,0;8.3145,-.9281,0;8.253,-.2237,0;4.5883,-4.1693,0;5.3555,-3.5279,0;5.2926,-4.2322,0;2.2548,.3388,0;2.8948,.6396,0;3.1955,-.0004,0;2.4824,-6.9626,0;3.2425,-6.3128,0;6.8564,-10.4443,0;3.9302,-10.9136,0;7.9216,-7.6748,0;5.0117,.639,0;2.7201,-1.1581,0;1.721,-5.9691,0;
Duplicates	ChEBI28332
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28332.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28332.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28332.sdf