CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13307 (11037)

Formula C₃₀H₄₂O₈

MW 530.66

InChIKey MYEJFUXQJGHEQK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.58

logP 3.0138

PSA 129.59

MR 140.603

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -337.96799

PM7_Total_Energy_ev -6614.67903

PM7_Electronic_Energy_ev -66897.01829

PM7_Dipole_Debye 4.44052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.576

PM7_LUMO_Energy_ev -0.608

PM7_COSMO_Area_square_ang 497.61

PM7_COSMO_Volue_cubic_ang 640.1

PM7_Electron_Affinity_ev 0.608

PM7_Ionization_Energy_ev 9.576

PM7_Energy_Gap_ev 8.968

PM7_Global_Hardness_ev 4.484

PM7_Global_Softness_ev 0.22301516503122212

PM7_Chemical_Potential_ev -5.092

PM7_Electronigativity_ev 5.092

PM7_Back_Donation_Energy_ev -1.121

PM7_Electrophilicity_ev 2.8912203389830506

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

SMILES c1cc(=O)occ1C2CCC3(C2(CCC4C3CCC5=CC(CCC54C)OC6C(C(C(C(O6)C)O)O)O)C)O

Canonical_SMILES O[C@H]1[C@H](O[C@H]2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C)O[C@H]([C@@H]([C@H]1O)O)C

InChI 1/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3

InChI_3D 1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1

AuxInfo 1/0/N:28,29,30,1,8,9,2,10,12,11,13,14,15,3,4,23,5,6,16,17,19,18,7,21,20,22,24,25,26,27,31,35,34,36,37,32,33,38/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;d3;s2;s6;s8;;;;s10;s12;s11;s3s10;s5s11;s9;s12s18;;s20;s20;s21;s22;s6s13s19;s14s17;s15s18s26;s23;s25;s26;d7;s4s7;s23s24;s20;s21;s22;s27;s16s24;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s28;s28;s28;s29;s29;s29;s30;s30;s30;s34;s35;s36;s37;/rC:;-.8675,.4975,0;6.611,-4.0503,0;.8675,1.5027,0;.8675,.4975,0;5.9695,-3.281,0;-.8675,1.5027,0;6.31,-2.3408,0;5.6648,-1.5702,0;5.2817,-5.1666,0;2.7335,.5701,0;3.3388,-2.8732,0;4.6305,-4.4004,0;2.6896,-2.0967,0;3.7284,.7447,0;6.272,-4.9916,0;2.3818,-.3797,0;4.6751,-1.7441,0;4.3299,-2.6934,0;6.5728,-9.4511,0;7.5586,-9.2828,0;5.9297,-8.6853,0;7.9047,-8.3391,0;6.2759,-7.7416,0;4.9795,-3.4574,0;3.0349,-1.1474,0;4.0297,-.9729,0;9.0382,-7.0058,0;5.6209,-4.2246,0;3.3741,-.2067,0;-1.735,2.0001,0;0,2.0104,0;7.2651,-7.5637,0;5.0559,-10.3238,0;7.5508,-11.0328,0;4.4155,-7.808,0;5.6165,-.235,0;6.2744,-6.7416,0;0,-.5,0;-1.3001,.2469,0;7.1034,-3.9634,0;1.3012,1.7514,0;6.6314,-1.9578,0;6.7432,-2.5905,0;5.4941,-1.1003,0;6.098,-1.3206,0;5.4539,-5.6361,0;4.8498,-5.4185,0;2.2414,.6589,0;2.7347,1.0701,0;3.511,-3.3426,0;2.9059,-3.1234,0;4.31,-4.7842,0;4.1978,-4.1498,0;2.3678,-2.4794,0;2.2567,-1.8465,0;3.642,1.2372,0;4.2209,.8311,0;6.7646,-5.0772,0;2.0614,-.7636,0;4.1827,-1.8307,0;4.822,-2.6049,0;6.7422,-9.9215,0;8.0507,-9.3713,0;5.6081,-9.0681,0;8.3366,-8.591,0;5.7835,-7.6545,0;9.4192,-7.3296,0;8.6573,-6.6819,0;9.3621,-6.6248,0;6.0045,-3.9039,0;5.2373,-4.5453,0;5.9416,-4.6082,0;2.9038,-.0371,0;3.5437,.2636,0;3.8445,-.3763,0;5.0551,-10.8238,0;7.9827,-11.2847,0;3.9821,-8.0573,0;5.6607,.263,0;

Duplicates DB13307

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13307.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13307.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13307.sdf

Formula	C₃₀H₄₂O₈
MW	530.66
InChIKey	MYEJFUXQJGHEQK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.58
logP	3.0138
PSA	129.59
MR	140.603
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-337.96799
PM7_Total_Energy_ev	-6614.67903
PM7_Electronic_Energy_ev	-66897.01829
PM7_Dipole_Debye	4.44052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.576
PM7_LUMO_Energy_ev	-0.608
PM7_COSMO_Area_square_ang	497.61
PM7_COSMO_Volue_cubic_ang	640.1
PM7_Electron_Affinity_ev	0.608
PM7_Ionization_Energy_ev	9.576
PM7_Energy_Gap_ev	8.968
PM7_Global_Hardness_ev	4.484
PM7_Global_Softness_ev	0.22301516503122212
PM7_Chemical_Potential_ev	-5.092
PM7_Electronigativity_ev	5.092
PM7_Back_Donation_Energy_ev	-1.121
PM7_Electrophilicity_ev	2.8912203389830506
OPENEYE_Name	5-[(3~{S},8~{R},9~{S},10~{R},13~{R},14~{S},17~{R})-14-hydroxy-10,13-dimethyl-3-[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILES	c1cc(=O)occ1C2CCC3(C2(CCC4C3CCC5=CC(CCC54C)OC6C(C(C(C(O6)C)O)O)O)C)O
Canonical_SMILES	O[C@H]1[C@H](O[C@H]2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C)O[C@H]([C@@H]([C@H]1O)O)C
InChI	1/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3
InChI_3D	1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1
AuxInfo	1/0/N:28,29,30,1,8,9,2,10,12,11,13,14,15,3,4,23,5,6,16,17,19,18,7,21,20,22,24,25,26,27,31,35,34,36,37,32,33,38/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;d3;s2;s6;s8;;;;s10;s12;s11;s3s10;s5s11;s9;s12s18;;s20;s20;s21;s22;s6s13s19;s14s17;s15s18s26;s23;s25;s26;d7;s4s7;s23s24;s20;s21;s22;s27;s16s24;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s28;s28;s28;s29;s29;s29;s30;s30;s30;s34;s35;s36;s37;/rC:;-.8675,.4975,0;6.611,-4.0503,0;.8675,1.5027,0;.8675,.4975,0;5.9695,-3.281,0;-.8675,1.5027,0;6.31,-2.3408,0;5.6648,-1.5702,0;5.2817,-5.1666,0;2.7335,.5701,0;3.3388,-2.8732,0;4.6305,-4.4004,0;2.6896,-2.0967,0;3.7284,.7447,0;6.272,-4.9916,0;2.3818,-.3797,0;4.6751,-1.7441,0;4.3299,-2.6934,0;6.5728,-9.4511,0;7.5586,-9.2828,0;5.9297,-8.6853,0;7.9047,-8.3391,0;6.2759,-7.7416,0;4.9795,-3.4574,0;3.0349,-1.1474,0;4.0297,-.9729,0;9.0382,-7.0058,0;5.6209,-4.2246,0;3.3741,-.2067,0;-1.735,2.0001,0;0,2.0104,0;7.2651,-7.5637,0;5.0559,-10.3238,0;7.5508,-11.0328,0;4.4155,-7.808,0;5.6165,-.235,0;6.2744,-6.7416,0;0,-.5,0;-1.3001,.2469,0;7.1034,-3.9634,0;1.3012,1.7514,0;6.6314,-1.9578,0;6.7432,-2.5905,0;5.4941,-1.1003,0;6.098,-1.3206,0;5.4539,-5.6361,0;4.8498,-5.4185,0;2.2414,.6589,0;2.7347,1.0701,0;3.511,-3.3426,0;2.9059,-3.1234,0;4.31,-4.7842,0;4.1978,-4.1498,0;2.3678,-2.4794,0;2.2567,-1.8465,0;3.642,1.2372,0;4.2209,.8311,0;6.7646,-5.0772,0;2.0614,-.7636,0;4.1827,-1.8307,0;4.822,-2.6049,0;6.7422,-9.9215,0;8.0507,-9.3713,0;5.6081,-9.0681,0;8.3366,-8.591,0;5.7835,-7.6545,0;9.4192,-7.3296,0;8.6573,-6.6819,0;9.3621,-6.6248,0;6.0045,-3.9039,0;5.2373,-4.5453,0;5.9416,-4.6082,0;2.9038,-.0371,0;3.5437,.2636,0;3.8445,-.3763,0;5.0551,-10.8238,0;7.9827,-11.2847,0;3.9821,-8.0573,0;5.6607,.263,0;
Duplicates	DB13307
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13307.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13307.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13307.sdf