CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3201 (1103)

Formula C₃₂H₄₂O₁₂

MW 618.68

InChIKey KWKQJZASURFCDP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 91

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 12

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.39

logP 1.1374

PSA 190.03

MR 152.414

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -497.89727

PM7_Total_Energy_ev -8041.5203

PM7_Electronic_Energy_ev -87477.58939

PM7_Dipole_Debye 10.8239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.627

PM7_LUMO_Energy_ev -0.605

PM7_COSMO_Area_square_ang 538.83

PM7_COSMO_Volue_cubic_ang 707.26

PM7_Electron_Affinity_ev 0.605

PM7_Ionization_Energy_ev 9.627

PM7_Energy_Gap_ev 9.022

PM7_Global_Hardness_ev 4.511

PM7_Global_Softness_ev 0.22168033695411218

PM7_Chemical_Potential_ev -5.116

PM7_Electronigativity_ev 5.116

PM7_Back_Donation_Energy_ev -1.12775

PM7_Electrophilicity_ev 2.9010702726668143

OPENEYE_Name [(2~{S},3~{S},4~{R},6~{R})-2-[[(3~{S},5~{S},8~{R},9~{S},10~{S},11~{S},13~{R},14~{S},17~{R})-10-formyl-5,11,14-trihydroxy-13-methyl-12-oxo-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-6-methyl-tetrahydropyran-4-yl] acetate

SMILES c1cc(=O)occ1C2CCC3(C2(C(=O)C(C4C3CCC5(C4(CCC(C5)OC6C(C(CC(O6)C)OC(=O)C)O)C=O)O)O)C)O

Canonical_SMILES O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C(=O)[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)O[C@@H]1O[C@H](C)C[C@H]([C@@H]1O)OC(=O)C

InChI 1/C32H42O12/c1-16-12-22(43-17(2)34)25(36)28(42-16)44-19-6-9-30(15-33)24-21(7-10-31(30,39)13-19)32(40)11-8-20(18-4-5-23(35)41-14-18)29(32,3)27(38)26(24)37/h4-5,14-16,19-22,24-26,28,36-37,39-40H,6-13H2,1-3H3

InChI_3D 1S/C32H42O12/c1-16-12-22(43-17(2)34)25(36)28(42-16)44-19-6-9-30(15-33)24-21(7-10-31(30,39)13-19)32(40)11-8-20(18-4-5-23(35)41-14-18)29(32,3)27(38)26(24)37/h4-5,14-16,19-22,24-26,28,36-37,39-40H,6-13H2,1-3H3/t16-,19+,20-,21-,22-,24-,25+,26+,28+,29+,30+,31+,32+/m1/s1

AuxInfo 1/0/N:31,30,32,1,2,11,10,9,12,14,13,15,16,3,7,24,8,4,21,17,19,22,5,20,23,18,6,25,26,27,28,29,35,36,33,40,39,34,41,42,37,38,43,44/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;;;;;s11;s9;s10;;;s4s9;s6;s10;s18s19;s11s16;s15;s22;s15;s23;s6s17;s7s12s20;s14s16s27;s13s19s26;s8;s24;s26;d5;d6;d7;d8;s3s5;s24s25;s18;s23;s28;s29;s8s22;s21s25;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s30;s30;s30;s31;s31;s31;s32;s32;s32;s39;s40;s41;s42;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;3.3754,.5834,0;6.6795,-.9008,0;10.7684,-6.7384,0;1.0838,-.7814,0;4.3988,-2.2594,0;7.328,-.1379,0;6.3394,.0458,0;1.4273,-1.7313,0;5.3882,-2.4357,0;11.3961,-3.5694,0;7.0209,-1.8464,0;1.7328,-.0038,0;4.3719,.4065,0;4.0573,-1.3144,0;4.709,-.5427,0;7.6688,-1.084,0;10.744,-4.3276,0;9.7603,-4.1477,0;11.061,-2.6217,0;9.4253,-3.2,0;2.7237,-.1884,0;5.6949,-.7261,0;6.0345,-1.6727,0;3.0672,-1.1382,0;11.7546,-6.5729,0;11.0841,-.8718,0;2.0764,-.9507,0;-1.735,2.0001,0;3.0354,1.5238,0;7.3231,-.1355,0;10.4186,-7.6752,0;0,2.0104,0;10.0739,-2.4322,0;4.3753,1.4065,0;8.0345,-4.4373,0;5.0505,-1.4945,0;3.2165,-2.8818,0;10.1319,-5.9671,0;8.7865,-2.4306,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.8501,-1.3709,0;.762,-.3987,0;.6507,-1.0312,0;3.9062,-2.3452,0;4.3978,-2.7594,0;7.8209,-.0537,0;7.3317,.3621,0;6.5129,.5147,0;5.9067,.2964,0;.9571,-1.9013,0;1.5974,-2.2015,0;5.2159,-2.9051,0;5.8203,-2.6873,0;11.7132,-3.956,0;11.8316,-3.3238,0;6.849,-2.3159,0;7.4529,-2.0982,0;1.9064,.4651,0;4.8648,.4906,0;3.8874,-.8442,0;4.2171,-.4532,0;8.1029,-.8359,0;11.1745,-4.582,0;9.7567,-4.6477,0;11.5544,-2.5404,0;8.9904,-3.4468,0;11.8373,-7.066,0;11.6718,-6.0798,0;12.2477,-6.4901,0;11.584,-.8784,0;10.5841,-.8652,0;11.0907,-.3719,0;1.6953,-.627,0;1.7528,-1.3318,0;2.4575,-1.2743,0;4.8091,1.6551,0;7.8596,-4.9058,0;4.8816,-1.0239,0;2.8064,-3.1679,0;

Duplicates ChEBI3201

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3201.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3201.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3201.sdf

Formula	C₃₂H₄₂O₁₂
MW	618.68
InChIKey	KWKQJZASURFCDP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	91
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	12
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.39
logP	1.1374
PSA	190.03
MR	152.414
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-497.89727
PM7_Total_Energy_ev	-8041.5203
PM7_Electronic_Energy_ev	-87477.58939
PM7_Dipole_Debye	10.8239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.627
PM7_LUMO_Energy_ev	-0.605
PM7_COSMO_Area_square_ang	538.83
PM7_COSMO_Volue_cubic_ang	707.26
PM7_Electron_Affinity_ev	0.605
PM7_Ionization_Energy_ev	9.627
PM7_Energy_Gap_ev	9.022
PM7_Global_Hardness_ev	4.511
PM7_Global_Softness_ev	0.22168033695411218
PM7_Chemical_Potential_ev	-5.116
PM7_Electronigativity_ev	5.116
PM7_Back_Donation_Energy_ev	-1.12775
PM7_Electrophilicity_ev	2.9010702726668143
OPENEYE_Name	[(2~{S},3~{S},4~{R},6~{R})-2-[[(3~{S},5~{S},8~{R},9~{S},10~{S},11~{S},13~{R},14~{S},17~{R})-10-formyl-5,11,14-trihydroxy-13-methyl-12-oxo-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-6-methyl-tetrahydropyran-4-yl] acetate
SMILES	c1cc(=O)occ1C2CCC3(C2(C(=O)C(C4C3CCC5(C4(CCC(C5)OC6C(C(CC(O6)C)OC(=O)C)O)C=O)O)O)C)O
Canonical_SMILES	O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C(=O)[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)O[C@@H]1O[C@H](C)C[C@H]([C@@H]1O)OC(=O)C
InChI	1/C32H42O12/c1-16-12-22(43-17(2)34)25(36)28(42-16)44-19-6-9-30(15-33)24-21(7-10-31(30,39)13-19)32(40)11-8-20(18-4-5-23(35)41-14-18)29(32,3)27(38)26(24)37/h4-5,14-16,19-22,24-26,28,36-37,39-40H,6-13H2,1-3H3
InChI_3D	1S/C32H42O12/c1-16-12-22(43-17(2)34)25(36)28(42-16)44-19-6-9-30(15-33)24-21(7-10-31(30,39)13-19)32(40)11-8-20(18-4-5-23(35)41-14-18)29(32,3)27(38)26(24)37/h4-5,14-16,19-22,24-26,28,36-37,39-40H,6-13H2,1-3H3/t16-,19+,20-,21-,22-,24-,25+,26+,28+,29+,30+,31+,32+/m1/s1
AuxInfo	1/0/N:31,30,32,1,2,11,10,9,12,14,13,15,16,3,7,24,8,4,21,17,19,22,5,20,23,18,6,25,26,27,28,29,35,36,33,40,39,34,41,42,37,38,43,44/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;;;;;s11;s9;s10;;;s4s9;s6;s10;s18s19;s11s16;s15;s22;s15;s23;s6s17;s7s12s20;s14s16s27;s13s19s26;s8;s24;s26;d5;d6;d7;d8;s3s5;s24s25;s18;s23;s28;s29;s8s22;s21s25;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s30;s30;s30;s31;s31;s31;s32;s32;s32;s39;s40;s41;s42;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;3.3754,.5834,0;6.6795,-.9008,0;10.7684,-6.7384,0;1.0838,-.7814,0;4.3988,-2.2594,0;7.328,-.1379,0;6.3394,.0458,0;1.4273,-1.7313,0;5.3882,-2.4357,0;11.3961,-3.5694,0;7.0209,-1.8464,0;1.7328,-.0038,0;4.3719,.4065,0;4.0573,-1.3144,0;4.709,-.5427,0;7.6688,-1.084,0;10.744,-4.3276,0;9.7603,-4.1477,0;11.061,-2.6217,0;9.4253,-3.2,0;2.7237,-.1884,0;5.6949,-.7261,0;6.0345,-1.6727,0;3.0672,-1.1382,0;11.7546,-6.5729,0;11.0841,-.8718,0;2.0764,-.9507,0;-1.735,2.0001,0;3.0354,1.5238,0;7.3231,-.1355,0;10.4186,-7.6752,0;0,2.0104,0;10.0739,-2.4322,0;4.3753,1.4065,0;8.0345,-4.4373,0;5.0505,-1.4945,0;3.2165,-2.8818,0;10.1319,-5.9671,0;8.7865,-2.4306,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.8501,-1.3709,0;.762,-.3987,0;.6507,-1.0312,0;3.9062,-2.3452,0;4.3978,-2.7594,0;7.8209,-.0537,0;7.3317,.3621,0;6.5129,.5147,0;5.9067,.2964,0;.9571,-1.9013,0;1.5974,-2.2015,0;5.2159,-2.9051,0;5.8203,-2.6873,0;11.7132,-3.956,0;11.8316,-3.3238,0;6.849,-2.3159,0;7.4529,-2.0982,0;1.9064,.4651,0;4.8648,.4906,0;3.8874,-.8442,0;4.2171,-.4532,0;8.1029,-.8359,0;11.1745,-4.582,0;9.7567,-4.6477,0;11.5544,-2.5404,0;8.9904,-3.4468,0;11.8373,-7.066,0;11.6718,-6.0798,0;12.2477,-6.4901,0;11.584,-.8784,0;10.5841,-.8652,0;11.0907,-.3719,0;1.6953,-.627,0;1.7528,-1.3318,0;2.4575,-1.2743,0;4.8091,1.6551,0;7.8596,-4.9058,0;4.8816,-1.0239,0;2.8064,-3.1679,0;
Duplicates	ChEBI3201
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3201.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3201.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3201.sdf