CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01092 (1278)

Formula C₂₉H₄₄O₁₂

MW 584.66

InChIKey LPMXVESGRSUGHW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 90

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 12

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -2.01

logP -1.515

PSA 206.6

MR 140.664

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -538.99061

PM7_Total_Energy_ev -7700.68011

PM7_Electronic_Energy_ev -83886.85538

PM7_Dipole_Debye 3.83046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.191

PM7_LUMO_Energy_ev -0.364

PM7_COSMO_Area_square_ang 492.11

PM7_COSMO_Volue_cubic_ang 670.84

PM7_Electron_Affinity_ev 0.364

PM7_Ionization_Energy_ev 10.191

PM7_Energy_Gap_ev 9.827

PM7_Global_Hardness_ev 4.9135

PM7_Global_Softness_ev 0.20352091177368475

PM7_Chemical_Potential_ev -5.2775

PM7_Electronigativity_ev 5.2775

PM7_Back_Donation_Energy_ev -1.228375

PM7_Electrophilicity_ev 2.834232853363183

OPENEYE_Name 3-[(1~{R},3~{S},5~{S},8~{R},9~{S},10~{R},11~{R},13~{R},14~{S},17~{R})-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-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-17-yl]-2~{H}-furan-5-one

SMILES C1=C(COC1=O)C2CCC3(C2(CC(C4C3CCC5(C4(C(CC(C5)OC6C(C(C(C(O6)C)O)O)O)O)CO)O)O)C)O

Canonical_SMILES OC[C@@]12[C@H](O)C[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3

InChI_3D 1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1

AuxInfo 1/0/N:27,28,6,5,8,7,1,9,11,10,4,29,21,2,15,12,13,17,16,3,14,19,18,20,22,23,25,24,26,40,34,33,30,36,35,37,38,39,31,32,41/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;s6;;;;s2s5;s6;s13;s9s11;s9;s10s14;;s18;s18;s19;s20;s10s12;s14s16;s8s11s24;s7s13s23;s21;s23;s24;d3;s3s4;s21s22;s16;s17;s18;s19;s20;s25;s26;s29;s15s22;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;s29;s29;s33;s34;s35;s36;s37;s38;s39;s40;/rC:9.1883,8.3332,0;8.1899,8.412,0;9.5688,9.2579,0;7.954,9.3854,0;7.9257,6.5634,0;5.293,4.065,0;7.9185,5.5534,0;4.4189,3.5689,0;1.8241,5.0887,0;5.3102,7.0863,0;2.6832,3.5803,0;7.0546,7.0803,0;5.3,5.0698,0;4.4283,5.5801,0;1.8182,4.0831,0;2.695,5.5915,0;4.4297,6.5874,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.182,6.5759,0;3.5599,5.0785,0;3.5553,4.0729,0;6.1747,5.5659,0;-1.4725,3.1448,0;7.0463,6.073,0;2.6898,4.5856,0;10.5413,9.4907,0;8.8105,9.9104,0;0,2.0104,0;1.5754,6.9365,0;3.8408,8.2354,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;4.4236,4.5689,0;6.6151,3.8722,0;1.8197,4.0927,0;1.2132,2.441,0;9.45,7.9072,0;7.7384,9.8366,0;7.4829,9.2178,0;8.1016,7.0315,0;8.4173,6.4723,0;5.786,4.1483,0;5.4606,3.5939,0;8.4185,5.5498,0;7.9149,5.0534,0;4.7378,3.1838,0;4.0954,3.1877,0;1.3314,5.0038,0;1.654,5.5589,0;4.9917,7.4717,0;5.6342,7.4672,0;3.0018,3.195,0;2.3598,3.199,0;6.7347,7.4645,0;5.3034,5.5697,0;4.8622,5.8285,0;1.3262,4.1724,0;3.0194,5.972,0;3.937,6.5024,0;-.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;2.4434,5.0206,0;2.9363,4.1506,0;1.7483,7.4057,0;3.3489,8.3251,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;4.4259,5.0689,0;7.0971,3.7392,0;1.3888,4.3462,0;

Duplicates DB01092

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01092.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01092.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01092.sdf

Formula	C₂₉H₄₄O₁₂
MW	584.66
InChIKey	LPMXVESGRSUGHW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	90
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	12
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-2.01
logP	-1.515
PSA	206.6
MR	140.664
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-538.99061
PM7_Total_Energy_ev	-7700.68011
PM7_Electronic_Energy_ev	-83886.85538
PM7_Dipole_Debye	3.83046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.191
PM7_LUMO_Energy_ev	-0.364
PM7_COSMO_Area_square_ang	492.11
PM7_COSMO_Volue_cubic_ang	670.84
PM7_Electron_Affinity_ev	0.364
PM7_Ionization_Energy_ev	10.191
PM7_Energy_Gap_ev	9.827
PM7_Global_Hardness_ev	4.9135
PM7_Global_Softness_ev	0.20352091177368475
PM7_Chemical_Potential_ev	-5.2775
PM7_Electronigativity_ev	5.2775
PM7_Back_Donation_Energy_ev	-1.228375
PM7_Electrophilicity_ev	2.834232853363183
OPENEYE_Name	3-[(1~{R},3~{S},5~{S},8~{R},9~{S},10~{R},11~{R},13~{R},14~{S},17~{R})-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-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-17-yl]-2~{H}-furan-5-one
SMILES	C1=C(COC1=O)C2CCC3(C2(CC(C4C3CCC5(C4(C(CC(C5)OC6C(C(C(C(O6)C)O)O)O)O)CO)O)O)C)O
Canonical_SMILES	OC[C@@]12[C@H](O)C[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3
InChI_3D	1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
AuxInfo	1/0/N:27,28,6,5,8,7,1,9,11,10,4,29,21,2,15,12,13,17,16,3,14,19,18,20,22,23,25,24,26,40,34,33,30,36,35,37,38,39,31,32,41/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;s6;;;;s2s5;s6;s13;s9s11;s9;s10s14;;s18;s18;s19;s20;s10s12;s14s16;s8s11s24;s7s13s23;s21;s23;s24;d3;s3s4;s21s22;s16;s17;s18;s19;s20;s25;s26;s29;s15s22;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;s29;s29;s33;s34;s35;s36;s37;s38;s39;s40;/rC:9.1883,8.3332,0;8.1899,8.412,0;9.5688,9.2579,0;7.954,9.3854,0;7.9257,6.5634,0;5.293,4.065,0;7.9185,5.5534,0;4.4189,3.5689,0;1.8241,5.0887,0;5.3102,7.0863,0;2.6832,3.5803,0;7.0546,7.0803,0;5.3,5.0698,0;4.4283,5.5801,0;1.8182,4.0831,0;2.695,5.5915,0;4.4297,6.5874,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.182,6.5759,0;3.5599,5.0785,0;3.5553,4.0729,0;6.1747,5.5659,0;-1.4725,3.1448,0;7.0463,6.073,0;2.6898,4.5856,0;10.5413,9.4907,0;8.8105,9.9104,0;0,2.0104,0;1.5754,6.9365,0;3.8408,8.2354,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;4.4236,4.5689,0;6.6151,3.8722,0;1.8197,4.0927,0;1.2132,2.441,0;9.45,7.9072,0;7.7384,9.8366,0;7.4829,9.2178,0;8.1016,7.0315,0;8.4173,6.4723,0;5.786,4.1483,0;5.4606,3.5939,0;8.4185,5.5498,0;7.9149,5.0534,0;4.7378,3.1838,0;4.0954,3.1877,0;1.3314,5.0038,0;1.654,5.5589,0;4.9917,7.4717,0;5.6342,7.4672,0;3.0018,3.195,0;2.3598,3.199,0;6.7347,7.4645,0;5.3034,5.5697,0;4.8622,5.8285,0;1.3262,4.1724,0;3.0194,5.972,0;3.937,6.5024,0;-.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;2.4434,5.0206,0;2.9363,4.1506,0;1.7483,7.4057,0;3.3489,8.3251,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;4.4259,5.0689,0;7.0971,3.7392,0;1.3888,4.3462,0;
Duplicates	DB01092
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01092.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01092.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01092.sdf