CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6372 (2778)

Formula C₃₂H₄₄O₁₁

MW 604.69

InChIKey IKNIMVNUBXHADS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 92

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.74

logP 1.9584

PSA 172.96

MR 152.214

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -468.13438

PM7_Total_Energy_ev -7773.51408

PM7_Electronic_Energy_ev -84393.1524

PM7_Dipole_Debye 3.53179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.66

PM7_LUMO_Energy_ev -0.679

PM7_COSMO_Area_square_ang 533.71

PM7_COSMO_Volue_cubic_ang 716.32

PM7_Electron_Affinity_ev 0.679

PM7_Ionization_Energy_ev 9.66

PM7_Energy_Gap_ev 8.981

PM7_Global_Hardness_ev 4.4905

PM7_Global_Softness_ev 0.2226923505177597

PM7_Chemical_Potential_ev -5.1695

PM7_Electronigativity_ev 5.1695

PM7_Back_Donation_Energy_ev -1.122625

PM7_Electrophilicity_ev 2.9755851519875294

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

SMILES c1cc(=O)occ1C2CCC3(C2(CCC4C3CCC5(C4(CCC(C5)OC6C(C(C(C(O6)C)O)O)O)C=O)OC(=O)C)C)O

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

InChI 1/C32H44O11/c1-17-25(36)26(37)27(38)28(41-17)42-20-6-11-30(16-33)22-7-10-29(3)21(19-4-5-24(35)40-15-19)9-13-32(29,39)23(22)8-12-31(30,14-20)43-18(2)34/h4-5,15-17,20-23,25-28,36-39H,6-14H2,1-3H3

InChI_3D 1S/C32H44O11/c1-17-25(36)26(37)27(38)28(41-17)42-20-6-11-30(16-33)22-7-10-29(3)21(19-4-5-24(35)40-15-19)9-13-32(29,39)23(22)8-12-31(30,14-20)43-18(2)34/h4-5,15-17,20-23,25-28,36-39H,6-14H2,1-3H3/t17-,20-,21+,22-,23+,25-,26+,27+,28-,29+,30-,31-,32-/m0/s1

AuxInfo 1/0/N:31,30,32,1,2,11,9,10,8,13,12,15,14,16,3,6,24,7,4,20,17,18,19,5,22,21,23,25,27,26,28,29,34,35,33,39,38,40,41,36,37,43,42/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;;;;;s11;s9;s8;s10;;s4s8;s9;s10s18;s11s16;;s21;s21;s22;s23;s6s12s18;s13s17;s15s16s26;s14s19s27;s7;s24;s27;d5;d6;d7;s3s5;s24s25;s21;s22;s23;s29;s7s28;s20s25;s1;s2;s3;s6;s8;s8;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;s38;s39;s40;s41;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;6.6795,-.9008,0;5.985,-4.0831,0;1.0838,-.7814,0;4.3719,.4065,0;4.3988,-2.2594,0;7.328,-.1379,0;6.3394,.0458,0;3.3754,.5834,0;1.4273,-1.7313,0;5.3882,-2.4357,0;7.0209,-1.8464,0;1.7328,-.0038,0;4.709,-.5427,0;4.0573,-1.3144,0;7.6688,-1.084,0;10.744,-4.3276,0;11.3961,-3.5694,0;9.7603,-4.1477,0;11.061,-2.6217,0;9.4253,-3.2,0;5.6949,-.7261,0;2.7237,-.1884,0;6.0345,-1.6727,0;3.0672,-1.1382,0;6.3249,-5.0235,0;11.0841,-.8718,0;2.0764,-.9507,0;-1.735,2.0001,0;7.0206,-1.8409,0;5.0005,-3.9073,0;0,2.0104,0;10.0739,-2.4322,0;10.1319,-5.9671,0;12.5059,-4.9224,0;8.0345,-4.4373,0;3.2165,-2.8818,0;6.6294,-3.3185,0;8.7865,-2.4306,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;7.0013,-.5182,0;.762,-.3987,0;.6507,-1.0312,0;4.8648,.4906,0;4.3736,.9065,0;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;3.5473,1.053,0;2.943,.8345,0;.9571,-1.9013,0;1.5974,-2.2015,0;5.2159,-2.9051,0;5.8203,-2.6873,0;6.849,-2.3159,0;7.4529,-2.0982,0;1.9064,.4651,0;4.8771,-1.0136,0;3.8874,-.8442,0;8.1029,-.8359,0;11.1745,-4.582,0;11.8316,-3.3238,0;9.7567,-4.6477,0;11.5544,-2.5404,0;8.9904,-3.4468,0;5.8547,-5.1935,0;6.7951,-4.8535,0;6.4949,-5.4937,0;11.584,-.8784,0;10.5841,-.8652,0;11.0907,-.3719,0;1.6953,-.627,0;2.4575,-1.2743,0;1.7528,-1.3318,0;10.4502,-6.3527,0;12.9993,-4.8411,0;7.8596,-4.9058,0;2.8064,-3.1679,0;

Duplicates ChEBI6372

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6372.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6372.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6372.sdf

Formula	C₃₂H₄₄O₁₁
MW	604.69
InChIKey	IKNIMVNUBXHADS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	92
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.74
logP	1.9584
PSA	172.96
MR	152.214
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-468.13438
PM7_Total_Energy_ev	-7773.51408
PM7_Electronic_Energy_ev	-84393.1524
PM7_Dipole_Debye	3.53179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.66
PM7_LUMO_Energy_ev	-0.679
PM7_COSMO_Area_square_ang	533.71
PM7_COSMO_Volue_cubic_ang	716.32
PM7_Electron_Affinity_ev	0.679
PM7_Ionization_Energy_ev	9.66
PM7_Energy_Gap_ev	8.981
PM7_Global_Hardness_ev	4.4905
PM7_Global_Softness_ev	0.2226923505177597
PM7_Chemical_Potential_ev	-5.1695
PM7_Electronigativity_ev	5.1695
PM7_Back_Donation_Energy_ev	-1.122625
PM7_Electrophilicity_ev	2.9755851519875294
OPENEYE_Name	[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-5-yl] acetate
SMILES	c1cc(=O)occ1C2CCC3(C2(CCC4C3CCC5(C4(CCC(C5)OC6C(C(C(C(O6)C)O)O)O)C=O)OC(=O)C)C)O
Canonical_SMILES	O=C[C@@]12CC[C@@H](C[C@]2(CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)OC(=O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C32H44O11/c1-17-25(36)26(37)27(38)28(41-17)42-20-6-11-30(16-33)22-7-10-29(3)21(19-4-5-24(35)40-15-19)9-13-32(29,39)23(22)8-12-31(30,14-20)43-18(2)34/h4-5,15-17,20-23,25-28,36-39H,6-14H2,1-3H3
InChI_3D	1S/C32H44O11/c1-17-25(36)26(37)27(38)28(41-17)42-20-6-11-30(16-33)22-7-10-29(3)21(19-4-5-24(35)40-15-19)9-13-32(29,39)23(22)8-12-31(30,14-20)43-18(2)34/h4-5,15-17,20-23,25-28,36-39H,6-14H2,1-3H3/t17-,20-,21+,22-,23+,25-,26+,27+,28-,29+,30-,31-,32-/m0/s1
AuxInfo	1/0/N:31,30,32,1,2,11,9,10,8,13,12,15,14,16,3,6,24,7,4,20,17,18,19,5,22,21,23,25,27,26,28,29,34,35,33,39,38,40,41,36,37,43,42/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;;;;;s11;s9;s8;s10;;s4s8;s9;s10s18;s11s16;;s21;s21;s22;s23;s6s12s18;s13s17;s15s16s26;s14s19s27;s7;s24;s27;d5;d6;d7;s3s5;s24s25;s21;s22;s23;s29;s7s28;s20s25;s1;s2;s3;s6;s8;s8;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;s38;s39;s40;s41;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;6.6795,-.9008,0;5.985,-4.0831,0;1.0838,-.7814,0;4.3719,.4065,0;4.3988,-2.2594,0;7.328,-.1379,0;6.3394,.0458,0;3.3754,.5834,0;1.4273,-1.7313,0;5.3882,-2.4357,0;7.0209,-1.8464,0;1.7328,-.0038,0;4.709,-.5427,0;4.0573,-1.3144,0;7.6688,-1.084,0;10.744,-4.3276,0;11.3961,-3.5694,0;9.7603,-4.1477,0;11.061,-2.6217,0;9.4253,-3.2,0;5.6949,-.7261,0;2.7237,-.1884,0;6.0345,-1.6727,0;3.0672,-1.1382,0;6.3249,-5.0235,0;11.0841,-.8718,0;2.0764,-.9507,0;-1.735,2.0001,0;7.0206,-1.8409,0;5.0005,-3.9073,0;0,2.0104,0;10.0739,-2.4322,0;10.1319,-5.9671,0;12.5059,-4.9224,0;8.0345,-4.4373,0;3.2165,-2.8818,0;6.6294,-3.3185,0;8.7865,-2.4306,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;7.0013,-.5182,0;.762,-.3987,0;.6507,-1.0312,0;4.8648,.4906,0;4.3736,.9065,0;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;3.5473,1.053,0;2.943,.8345,0;.9571,-1.9013,0;1.5974,-2.2015,0;5.2159,-2.9051,0;5.8203,-2.6873,0;6.849,-2.3159,0;7.4529,-2.0982,0;1.9064,.4651,0;4.8771,-1.0136,0;3.8874,-.8442,0;8.1029,-.8359,0;11.1745,-4.582,0;11.8316,-3.3238,0;9.7567,-4.6477,0;11.5544,-2.5404,0;8.9904,-3.4468,0;5.8547,-5.1935,0;6.7951,-4.8535,0;6.4949,-5.4937,0;11.584,-.8784,0;10.5841,-.8652,0;11.0907,-.3719,0;1.6953,-.627,0;2.4575,-1.2743,0;1.7528,-1.3318,0;10.4502,-6.3527,0;12.9993,-4.8411,0;7.8596,-4.9058,0;2.8064,-3.1679,0;
Duplicates	ChEBI6372
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6372.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6372.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6372.sdf