CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04240 (4556)

Formula C₂₄H₃₀O₇

MW 430.5

InChIKey XGORHSPGULYMCV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.8354

PSA 124.29

MR 117.685

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.29193

PM7_Total_Energy_ev -5420.52682

PM7_Electronic_Energy_ev -47071.95076

PM7_Dipole_Debye 5.3264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.324

PM7_LUMO_Energy_ev -0.952

PM7_COSMO_Area_square_ang 433.77

PM7_COSMO_Volue_cubic_ang 514.74

PM7_Electron_Affinity_ev 0.952

PM7_Ionization_Energy_ev 8.324

PM7_Energy_Gap_ev 7.372

PM7_Global_Hardness_ev 3.686

PM7_Global_Softness_ev 0.27129679869777534

PM7_Chemical_Potential_ev -4.638

PM7_Electronigativity_ev 4.638

PM7_Back_Donation_Energy_ev -0.9215

PM7_Electrophilicity_ev 2.9179386869234945

OPENEYE_Name (3~{R})-3-[(1~{S},3~{S},4~{R})-3,4-dihydroxy-1-methoxy-2-oxo-pentyl]-8,9-dihydroxy-7-[(1~{R})-1-methylpropyl]-3,4-dihydro-2~{H}-anthracen-1-one

SMILES c1cc(c(c2c1cc3c(c2O)C(=O)CC(C3)C(C(=O)C(C(C)O)O)OC)O)C(C)CC

Canonical_SMILES CO[C@H](C(=O)[C@H]([C@H](O)C)O)[C@H]1CC(=O)c2c(C1)cc1c(c2O)c(O)c(cc1)[C@@H](CC)C

InChI 1/C24H30O7/c1-5-11(2)16-7-6-13-8-14-9-15(24(31-4)23(30)20(27)12(3)25)10-17(26)18(14)22(29)19(13)21(16)28/h6-8,11-12,15,20,24-25,27-29H,5,9-10H2,1-4H3

InChI_3D 1S/C24H30O7/c1-5-11(2)16-7-6-13-8-14-9-15(24(31-4)23(30)20(27)12(3)25)10-17(26)18(14)22(29)19(13)21(16)28/h6-8,11-12,15,20,24-25,27-29H,5,9-10H2,1-4H3/t11-,12-,15-,20+,24+/m1/s1

AuxInfo 1/0/N:16,17,18,19,20,1,2,3,13,14,21,24,4,7,15,8,11,6,5,23,10,9,12,22,30,25,29,28,27,26,31/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s4;;s3d6;s2;d5s6;s5d8;s6;;s7;s11;s13s14;;;;;s16;s8s17s20;s12s15;s12;s18s23;d11;d12;s9;s10;s23;s24;s19s22;s1;s2;s3;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s23;s24;s27;s28;s29;s30;/rC:.8679,1.5134,0;0,1.0056,0;2.6012,1.5123,0;1.7358,1.0056,0;1.7371,0,0;3.4738,-.0003,0;3.4735,1.0078,0;;2.6038,-.4989,0;.8679,-.4978,0;4.3422,-.5013,0;6.1585,3.5916,0;4.3415,1.5149,0;5.2158,.0003,0;5.2154,1.0084,0;-2.5959,-1.5037,0;-1.3665,.3641,0;7.0498,5.6424,0;7.6943,1.9664,0;-1.7306,-1.0025,0;-.8653,-.5012,0;5.8156,2.6523,0;5.5165,4.3583,0;6.2831,5.0003,0;4.3412,-1.5013,0;7.1435,3.7643,0;2.6028,-1.4989,0;.8676,-1.4978,0;4.7498,3.7163,0;5.6411,5.767,0;6.7549,2.3093,0;.8679,2.0134,0;-.4337,1.2543,0;2.5999,2.0123,0;4.019,1.897,0;4.6627,1.8981,0;5.7082,.0869,0;5.3861,-.4698,0;5.7078,.9214,0;-2.8466,-1.071,0;-2.3453,-1.9363,0;-3.0286,-1.7543,0;-.9339,.6147,0;-1.7992,.1135,0;-1.6172,.7967,0;7.3708,5.259,0;6.7288,6.0257,0;7.4332,5.9634,0;7.8657,2.4361,0;7.5228,1.4967,0;8.1639,1.7949,0;-1.48,-1.4351,0;-1.9812,-.5698,0;-.6147,-.9339,0;5.3459,2.8237,0;5.1954,4.7416,0;6.6042,4.617,0;3.0356,-1.7493,0;1.3005,-1.7479,0;4.2801,3.8877,0;5.8126,6.2367,0;

Duplicates DB04240

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04240.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04240.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04240.sdf

Formula	C₂₄H₃₀O₇
MW	430.5
InChIKey	XGORHSPGULYMCV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.8354
PSA	124.29
MR	117.685
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.29193
PM7_Total_Energy_ev	-5420.52682
PM7_Electronic_Energy_ev	-47071.95076
PM7_Dipole_Debye	5.3264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.324
PM7_LUMO_Energy_ev	-0.952
PM7_COSMO_Area_square_ang	433.77
PM7_COSMO_Volue_cubic_ang	514.74
PM7_Electron_Affinity_ev	0.952
PM7_Ionization_Energy_ev	8.324
PM7_Energy_Gap_ev	7.372
PM7_Global_Hardness_ev	3.686
PM7_Global_Softness_ev	0.27129679869777534
PM7_Chemical_Potential_ev	-4.638
PM7_Electronigativity_ev	4.638
PM7_Back_Donation_Energy_ev	-0.9215
PM7_Electrophilicity_ev	2.9179386869234945
OPENEYE_Name	(3~{R})-3-[(1~{S},3~{S},4~{R})-3,4-dihydroxy-1-methoxy-2-oxo-pentyl]-8,9-dihydroxy-7-[(1~{R})-1-methylpropyl]-3,4-dihydro-2~{H}-anthracen-1-one
SMILES	c1cc(c(c2c1cc3c(c2O)C(=O)CC(C3)C(C(=O)C(C(C)O)O)OC)O)C(C)CC
Canonical_SMILES	CO[C@H](C(=O)[C@H]([C@H](O)C)O)[C@H]1CC(=O)c2c(C1)cc1c(c2O)c(O)c(cc1)[C@@H](CC)C
InChI	1/C24H30O7/c1-5-11(2)16-7-6-13-8-14-9-15(24(31-4)23(30)20(27)12(3)25)10-17(26)18(14)22(29)19(13)21(16)28/h6-8,11-12,15,20,24-25,27-29H,5,9-10H2,1-4H3
InChI_3D	1S/C24H30O7/c1-5-11(2)16-7-6-13-8-14-9-15(24(31-4)23(30)20(27)12(3)25)10-17(26)18(14)22(29)19(13)21(16)28/h6-8,11-12,15,20,24-25,27-29H,5,9-10H2,1-4H3/t11-,12-,15-,20+,24+/m1/s1
AuxInfo	1/0/N:16,17,18,19,20,1,2,3,13,14,21,24,4,7,15,8,11,6,5,23,10,9,12,22,30,25,29,28,27,26,31/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s4;;s3d6;s2;d5s6;s5d8;s6;;s7;s11;s13s14;;;;;s16;s8s17s20;s12s15;s12;s18s23;d11;d12;s9;s10;s23;s24;s19s22;s1;s2;s3;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s23;s24;s27;s28;s29;s30;/rC:.8679,1.5134,0;0,1.0056,0;2.6012,1.5123,0;1.7358,1.0056,0;1.7371,0,0;3.4738,-.0003,0;3.4735,1.0078,0;;2.6038,-.4989,0;.8679,-.4978,0;4.3422,-.5013,0;6.1585,3.5916,0;4.3415,1.5149,0;5.2158,.0003,0;5.2154,1.0084,0;-2.5959,-1.5037,0;-1.3665,.3641,0;7.0498,5.6424,0;7.6943,1.9664,0;-1.7306,-1.0025,0;-.8653,-.5012,0;5.8156,2.6523,0;5.5165,4.3583,0;6.2831,5.0003,0;4.3412,-1.5013,0;7.1435,3.7643,0;2.6028,-1.4989,0;.8676,-1.4978,0;4.7498,3.7163,0;5.6411,5.767,0;6.7549,2.3093,0;.8679,2.0134,0;-.4337,1.2543,0;2.5999,2.0123,0;4.019,1.897,0;4.6627,1.8981,0;5.7082,.0869,0;5.3861,-.4698,0;5.7078,.9214,0;-2.8466,-1.071,0;-2.3453,-1.9363,0;-3.0286,-1.7543,0;-.9339,.6147,0;-1.7992,.1135,0;-1.6172,.7967,0;7.3708,5.259,0;6.7288,6.0257,0;7.4332,5.9634,0;7.8657,2.4361,0;7.5228,1.4967,0;8.1639,1.7949,0;-1.48,-1.4351,0;-1.9812,-.5698,0;-.6147,-.9339,0;5.3459,2.8237,0;5.1954,4.7416,0;6.6042,4.617,0;3.0356,-1.7493,0;1.3005,-1.7479,0;4.2801,3.8877,0;5.8126,6.2367,0;
Duplicates	DB04240
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04240.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04240.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04240.sdf