CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13756 (11538)

Formula C₃₀H₄₄O₉

MW 548.67

InChIKey PMTSPAGBAFCORP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.51

logP 2.2892

PSA 131.75

MR 140.909

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -377.92932

PM7_Total_Energy_ev -6936.47462

PM7_Electronic_Energy_ev -73362.13154

PM7_Dipole_Debye 9.44003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.784

PM7_LUMO_Energy_ev -0.169

PM7_COSMO_Area_square_ang 496.29

PM7_COSMO_Volue_cubic_ang 661.02

PM7_Electron_Affinity_ev 0.169

PM7_Ionization_Energy_ev 9.784

PM7_Energy_Gap_ev 9.615

PM7_Global_Hardness_ev 4.8075

PM7_Global_Softness_ev 0.2080083203328133

PM7_Chemical_Potential_ev -4.9765

PM7_Electronigativity_ev 4.9765

PM7_Back_Donation_Energy_ev -1.201875

PM7_Electrophilicity_ev 2.575720462818513

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

SMILES C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)C)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@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@H]([C@@H]1O)C

InChI 1/C30H44O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3

InChI_3D 1S/C30H44O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28+,29+,30-/m0/s1

AuxInfo 1/0/N:28,29,30,7,8,10,9,6,12,11,13,1,14,5,4,23,2,16,19,15,17,18,3,21,22,20,24,26,25,27,32,31,35,36,37,39,33,34,38/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;s7;;;s10;s9;s6;;s2s6;s7s14;s9;s8s17;s10s14;;s20;s20;s21;s22;s4s11s16s17;s12s15;s13s18s26;s23;s26;;d3;d4;s3s5;s23s24;s21;s22;s27;s19s24;s20s30;s1;s4;s5;s5;s6;s6;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;s24;s28;s28;s28;s29;s29;s29;s30;s30;s30;s35;s36;s37;/rC:9.1883,8.3332,0;8.1899,8.412,0;9.5688,9.2579,0;4.4248,4.5766,0;7.954,9.3854,0;7.9257,6.5634,0;4.4189,3.5689,0;5.293,4.065,0;4.4297,6.5874,0;1.8241,5.0887,0;2.695,5.5915,0;5.3102,7.0863,0;7.9185,5.5534,0;2.6832,3.5803,0;7.0546,7.0803,0;3.5553,4.0729,0;4.4283,5.5801,0;5.3,5.0698,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5599,5.0785,0;6.182,6.5759,0;6.1747,5.5659,0;-1.4725,3.1448,0;7.0463,6.073,0;1.2841,-1.5333,0;10.5413,9.4907,0;5.2919,5.0747,0;8.8105,9.9104,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;6.6151,3.8722,0;1.2132,2.441,0;.642,-.7667,0;9.45,7.9072,0;4.4237,4.0766,0;7.7384,9.8366,0;7.4829,9.2178,0;8.1016,7.0315,0;8.4173,6.4723,0;4.7378,3.1838,0;4.0954,3.1877,0;5.786,4.1483,0;5.4606,3.5939,0;3.937,6.5024,0;4.2614,7.0583,0;1.3314,5.0038,0;1.654,5.5589,0;2.3751,5.9758,0;3.0194,5.972,0;4.9917,7.4717,0;5.6342,7.4672,0;8.4185,5.5498,0;7.9149,5.0534,0;3.0018,3.195,0;2.3598,3.199,0;6.7347,7.4645,0;3.124,4.3259,0;4.8622,5.8285,0;5.3034,5.5697,0;1.3262,4.1724,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;7.2978,6.5052,0;6.7948,5.6408,0;7.4785,5.8215,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;-1.9551,-1.2359,0;2.9122,.4164,0;7.0971,3.7392,0;

Duplicates DB13756

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13756.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13756.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13756.sdf

Formula	C₃₀H₄₄O₉
MW	548.67
InChIKey	PMTSPAGBAFCORP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.51
logP	2.2892
PSA	131.75
MR	140.909
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-377.92932
PM7_Total_Energy_ev	-6936.47462
PM7_Electronic_Energy_ev	-73362.13154
PM7_Dipole_Debye	9.44003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.784
PM7_LUMO_Energy_ev	-0.169
PM7_COSMO_Area_square_ang	496.29
PM7_COSMO_Volue_cubic_ang	661.02
PM7_Electron_Affinity_ev	0.169
PM7_Ionization_Energy_ev	9.784
PM7_Energy_Gap_ev	9.615
PM7_Global_Hardness_ev	4.8075
PM7_Global_Softness_ev	0.2080083203328133
PM7_Chemical_Potential_ev	-4.9765
PM7_Electronigativity_ev	4.9765
PM7_Back_Donation_Energy_ev	-1.201875
PM7_Electrophilicity_ev	2.575720462818513
OPENEYE_Name	(3~{S},5~{R},8~{R},9~{S},10~{R},13~{R},14~{S},17~{R})-3-[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2~{H}-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
SMILES	C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)C)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@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@H]([C@@H]1O)C
InChI	1/C30H44O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3
InChI_3D	1S/C30H44O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28+,29+,30-/m0/s1
AuxInfo	1/0/N:28,29,30,7,8,10,9,6,12,11,13,1,14,5,4,23,2,16,19,15,17,18,3,21,22,20,24,26,25,27,32,31,35,36,37,39,33,34,38/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;s7;;;s10;s9;s6;;s2s6;s7s14;s9;s8s17;s10s14;;s20;s20;s21;s22;s4s11s16s17;s12s15;s13s18s26;s23;s26;;d3;d4;s3s5;s23s24;s21;s22;s27;s19s24;s20s30;s1;s4;s5;s5;s6;s6;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;s24;s28;s28;s28;s29;s29;s29;s30;s30;s30;s35;s36;s37;/rC:9.1883,8.3332,0;8.1899,8.412,0;9.5688,9.2579,0;4.4248,4.5766,0;7.954,9.3854,0;7.9257,6.5634,0;4.4189,3.5689,0;5.293,4.065,0;4.4297,6.5874,0;1.8241,5.0887,0;2.695,5.5915,0;5.3102,7.0863,0;7.9185,5.5534,0;2.6832,3.5803,0;7.0546,7.0803,0;3.5553,4.0729,0;4.4283,5.5801,0;5.3,5.0698,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5599,5.0785,0;6.182,6.5759,0;6.1747,5.5659,0;-1.4725,3.1448,0;7.0463,6.073,0;1.2841,-1.5333,0;10.5413,9.4907,0;5.2919,5.0747,0;8.8105,9.9104,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;6.6151,3.8722,0;1.2132,2.441,0;.642,-.7667,0;9.45,7.9072,0;4.4237,4.0766,0;7.7384,9.8366,0;7.4829,9.2178,0;8.1016,7.0315,0;8.4173,6.4723,0;4.7378,3.1838,0;4.0954,3.1877,0;5.786,4.1483,0;5.4606,3.5939,0;3.937,6.5024,0;4.2614,7.0583,0;1.3314,5.0038,0;1.654,5.5589,0;2.3751,5.9758,0;3.0194,5.972,0;4.9917,7.4717,0;5.6342,7.4672,0;8.4185,5.5498,0;7.9149,5.0534,0;3.0018,3.195,0;2.3598,3.199,0;6.7347,7.4645,0;3.124,4.3259,0;4.8622,5.8285,0;5.3034,5.5697,0;1.3262,4.1724,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;7.2978,6.5052,0;6.7948,5.6408,0;7.4785,5.8215,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;-1.9551,-1.2359,0;2.9122,.4164,0;7.0971,3.7392,0;
Duplicates	DB13756
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13756.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13756.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13756.sdf