CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12327 (10081)

Formula C₂₃H₂₈O₈

MW 432.47

InChIKey OBSYBRPAKCASQB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 3.0001

PSA 109.11

MR 107.393

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.16947

PM7_Total_Energy_ev -5565.25593

PM7_Electronic_Energy_ev -50008.67093

PM7_Dipole_Debye 5.19059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.553

PM7_LUMO_Energy_ev 0.22

PM7_COSMO_Area_square_ang 413.95

PM7_COSMO_Volue_cubic_ang 505.86

PM7_Electron_Affinity_ev -0.22

PM7_Ionization_Energy_ev 9.553

PM7_Energy_Gap_ev 9.773

PM7_Global_Hardness_ev 4.8865

PM7_Global_Softness_ev 0.20464545175483476

PM7_Chemical_Potential_ev -4.6665

PM7_Electronigativity_ev 4.6665

PM7_Back_Donation_Energy_ev -1.221625

PM7_Electrophilicity_ev 2.228202419932467

OPENEYE_Name methyl (2~{S},4~{a}~{R},6~{a}~{R},7~{R},9~{S},10~{a}~{S},10~{b}~{R})-9-acetoxy-2-(3-furyl)-6~{a},10~{b}-dimethyl-4,10-dioxo-2,4~{a},5,6,7,8,9,10~{a}-octahydro-1~{H}-benzo[f]isochromene-7-carboxylate

SMILES c1cocc1C2CC3(C4C(=O)C(CC(C4(CCC3C(=O)O2)C)C(=O)OC)OC(=O)C)C

Canonical_SMILES COC(=O)[C@@H]1C[C@H](OC(=O)C)C(=O)[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)C[C@H](OC1=O)c1cocc1

InChI 1/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3

InChI_3D 1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1

AuxInfo 1/0/N:20,21,22,23,9,1,10,2,12,11,3,8,4,16,17,15,13,5,14,7,6,18,19,27,24,26,25,30,28,31,29/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;;s9;;;s4s11;s5;s5s12;s6s9;s7s12;s10s14s17;s11s14s16;s8;s18;s19;;d5;d6;d7;d8;s2s3;s6s13;s7s23;s8s15;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:-3.3537,-3.0158,0;-3.5011,-4.0048,0;-4.9529,-3.2865,0;-4.2513,-2.5717,0;-1.5202,-.8698,0;-4.5316,.8935,0;-.8067,2.6044,0;1.3037,-2.4654,0;-3.0211,1.761,0;-2.0126,1.7601,0;-3.5356,-.8539,0;;-4.5433,-.8462,0;-2.0212,.0035,0;-.5086,-.8754,0;-3.5316,.888,0;-.5031,.8809,0;-1.5126,.8788,0;-3.0336,.0142,0;2.2421,-2.8109,0;-1.0129,.0126,0;-4.0336,.0173,0;.8991,2.9048,0;-2.0238,-1.7337,0;-5.0255,1.763,0;-1.7463,2.9466,0;.5353,-3.1054,0;-4.4867,-4.1763,0;-5.0414,.0275,0;-.0405,3.247,0;1.1337,-1.48,0;-2.9106,-2.7842,0;-3.1433,-4.3541,0;-5.4475,-3.2134,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-3.0663,-1.0263,0;-3.625,-1.3458,0;.3843,.3198,0;.3819,-.3227,0;-5.0142,-1.0143,0;-2.2683,.4382,0;-.5977,-1.3674,0;-3.0316,.8852,0;-.0328,1.0508,0;2.0694,-3.2801,0;2.4149,-2.3416,0;2.7113,-2.9836,0;-.5798,.2625,0;-1.446,-.2372,0;-.7631,-.4205,0;-4.0352,-.4827,0;-4.032,.5173,0;-4.5336,.0189,0;1.0702,3.3747,0;.728,2.435,0;1.3689,2.7337,0;

Duplicates DB12327

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12327.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12327.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12327.sdf

Formula	C₂₃H₂₈O₈
MW	432.47
InChIKey	OBSYBRPAKCASQB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	3.0001
PSA	109.11
MR	107.393
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.16947
PM7_Total_Energy_ev	-5565.25593
PM7_Electronic_Energy_ev	-50008.67093
PM7_Dipole_Debye	5.19059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.553
PM7_LUMO_Energy_ev	0.22
PM7_COSMO_Area_square_ang	413.95
PM7_COSMO_Volue_cubic_ang	505.86
PM7_Electron_Affinity_ev	-0.22
PM7_Ionization_Energy_ev	9.553
PM7_Energy_Gap_ev	9.773
PM7_Global_Hardness_ev	4.8865
PM7_Global_Softness_ev	0.20464545175483476
PM7_Chemical_Potential_ev	-4.6665
PM7_Electronigativity_ev	4.6665
PM7_Back_Donation_Energy_ev	-1.221625
PM7_Electrophilicity_ev	2.228202419932467
OPENEYE_Name	methyl (2~{S},4~{a}~{R},6~{a}~{R},7~{R},9~{S},10~{a}~{S},10~{b}~{R})-9-acetoxy-2-(3-furyl)-6~{a},10~{b}-dimethyl-4,10-dioxo-2,4~{a},5,6,7,8,9,10~{a}-octahydro-1~{H}-benzo[f]isochromene-7-carboxylate
SMILES	c1cocc1C2CC3(C4C(=O)C(CC(C4(CCC3C(=O)O2)C)C(=O)OC)OC(=O)C)C
Canonical_SMILES	COC(=O)[C@@H]1C[C@H](OC(=O)C)C(=O)[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)C[C@H](OC1=O)c1cocc1
InChI	1/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3
InChI_3D	1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
AuxInfo	1/0/N:20,21,22,23,9,1,10,2,12,11,3,8,4,16,17,15,13,5,14,7,6,18,19,27,24,26,25,30,28,31,29/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;;s9;;;s4s11;s5;s5s12;s6s9;s7s12;s10s14s17;s11s14s16;s8;s18;s19;;d5;d6;d7;d8;s2s3;s6s13;s7s23;s8s15;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:-3.3537,-3.0158,0;-3.5011,-4.0048,0;-4.9529,-3.2865,0;-4.2513,-2.5717,0;-1.5202,-.8698,0;-4.5316,.8935,0;-.8067,2.6044,0;1.3037,-2.4654,0;-3.0211,1.761,0;-2.0126,1.7601,0;-3.5356,-.8539,0;;-4.5433,-.8462,0;-2.0212,.0035,0;-.5086,-.8754,0;-3.5316,.888,0;-.5031,.8809,0;-1.5126,.8788,0;-3.0336,.0142,0;2.2421,-2.8109,0;-1.0129,.0126,0;-4.0336,.0173,0;.8991,2.9048,0;-2.0238,-1.7337,0;-5.0255,1.763,0;-1.7463,2.9466,0;.5353,-3.1054,0;-4.4867,-4.1763,0;-5.0414,.0275,0;-.0405,3.247,0;1.1337,-1.48,0;-2.9106,-2.7842,0;-3.1433,-4.3541,0;-5.4475,-3.2134,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-3.0663,-1.0263,0;-3.625,-1.3458,0;.3843,.3198,0;.3819,-.3227,0;-5.0142,-1.0143,0;-2.2683,.4382,0;-.5977,-1.3674,0;-3.0316,.8852,0;-.0328,1.0508,0;2.0694,-3.2801,0;2.4149,-2.3416,0;2.7113,-2.9836,0;-.5798,.2625,0;-1.446,-.2372,0;-.7631,-.4205,0;-4.0352,-.4827,0;-4.032,.5173,0;-4.5336,.0189,0;1.0702,3.3747,0;.728,2.435,0;1.3689,2.7337,0;
Duplicates	DB12327
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12327.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12327.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12327.sdf