CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02587 (2864)

Formula C₂₂H₃₄O₇

MW 410.51

InChIKey OHCQJHSOBUTRHG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 1.5199

PSA 113.29

MR 106.701

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.78941

PM7_Total_Energy_ev -5228.50514

PM7_Electronic_Energy_ev -52080.46958

PM7_Dipole_Debye 2.70114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.588

PM7_LUMO_Energy_ev 0.498

PM7_COSMO_Area_square_ang 366.73

PM7_COSMO_Volue_cubic_ang 497.06

PM7_Electron_Affinity_ev -0.498

PM7_Ionization_Energy_ev 9.588

PM7_Energy_Gap_ev 10.086

PM7_Global_Hardness_ev 5.043

PM7_Global_Softness_ev 0.198294665873488

PM7_Chemical_Potential_ev -4.545

PM7_Electronigativity_ev 4.545

PM7_Back_Donation_Energy_ev -1.26075

PM7_Electrophilicity_ev 2.048088935157644

OPENEYE_Name [(3~{R},4~{a}~{R},5~{S},6~{S},6~{a}~{S},10~{S},10~{a}~{R},10~{b}~{S})-6,10,10~{b}-trihydroxy-3,4~{a},7,7,10~{a}-pentamethyl-1-oxo-3-vinyl-5,6,6~{a},8,9,10-hexahydro-2~{H}-benzo[f]chromen-5-yl] acetate

SMILES C1(=O)CC(OC2(C1(C3(C(C(C2OC(=O)C)O)C(CCC3O)(C)C)C)O)C)(C=C)C

Canonical_SMILES C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)O)O

InChI 1/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3

InChI_3D 1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1

AuxInfo 1/0/N:2,17,20,21,18,19,22,3,6,7,5,4,9,1,10,8,11,15,13,14,16,12,24,26,23,27,28,29,25/E:(3,4)/rA:63cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1;;s6;;s6;s8;s10;s1;s3s5;s8s9s12;s7s8;s11s12;s4;s13;s14;s15;s15;s16;d1;d4;s13s16;s9;s10;s12;s4s11;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;/rC:-3.5356,-.8539,0;-5.6216,1.6595,0;-5.8026,.676,0;-4.1291,3.0923,0;-4.5433,-.8462,0;-.5086,-.8754,0;;-1.5126,.8788,0;-1.5202,-.8698,0;-2.0126,1.7601,0;-3.0211,1.761,0;-3.0336,.0142,0;-5.0414,.0275,0;-2.0212,.0035,0;-.5031,.8809,0;-3.5316,.888,0;-3.3605,3.732,0;-6.3892,-1.0887,0;-2.9063,-1.5062,0;-.6766,1.8657,0;1.1428,1.4754,0;-4.0364,.0248,0;-3.0392,-1.722,0;-5.0675,3.438,0;-4.5316,.8935,0;-1.2243,-2.5946,0;-2.1832,2.7454,0;-2.5266,.8762,0;-3.9594,2.1068,0;-6.0023,1.9837,0;-5.1505,1.827,0;-6.2737,.5085,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;-.0394,-1.0481,0;-.5977,-1.3674,0;.3843,.3198,0;.3819,-.3227,0;-1.2628,.4457,0;-1.9907,-1.0391,0;-1.5419,1.9286,0;-2.9331,2.2532,0;-3.6804,4.1163,0;-3.0407,3.3477,0;-2.9762,4.0518,0;-6.0703,-1.4738,0;-6.7081,-.7036,0;-6.7743,-1.4076,0;-3.3376,-1.2533,0;-2.4749,-1.7591,0;-3.1592,-1.9375,0;-1.169,1.779,0;-.1842,1.9525,0;-.7633,2.3582,0;.9729,1.9457,0;1.3127,1.0052,0;1.6131,1.6453,0;-3.6048,-.2276,0;-4.468,.2772,0;-4.2888,-.4069,0;-1.6088,-2.9142,0;-1.7992,3.0656,0;-2.7731,1.3112,0;

Duplicates DB02587

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02587.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02587.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02587.sdf

Formula	C₂₂H₃₄O₇
MW	410.51
InChIKey	OHCQJHSOBUTRHG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	1.5199
PSA	113.29
MR	106.701
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.78941
PM7_Total_Energy_ev	-5228.50514
PM7_Electronic_Energy_ev	-52080.46958
PM7_Dipole_Debye	2.70114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.588
PM7_LUMO_Energy_ev	0.498
PM7_COSMO_Area_square_ang	366.73
PM7_COSMO_Volue_cubic_ang	497.06
PM7_Electron_Affinity_ev	-0.498
PM7_Ionization_Energy_ev	9.588
PM7_Energy_Gap_ev	10.086
PM7_Global_Hardness_ev	5.043
PM7_Global_Softness_ev	0.198294665873488
PM7_Chemical_Potential_ev	-4.545
PM7_Electronigativity_ev	4.545
PM7_Back_Donation_Energy_ev	-1.26075
PM7_Electrophilicity_ev	2.048088935157644
OPENEYE_Name	[(3~{R},4~{a}~{R},5~{S},6~{S},6~{a}~{S},10~{S},10~{a}~{R},10~{b}~{S})-6,10,10~{b}-trihydroxy-3,4~{a},7,7,10~{a}-pentamethyl-1-oxo-3-vinyl-5,6,6~{a},8,9,10-hexahydro-2~{H}-benzo[f]chromen-5-yl] acetate
SMILES	C1(=O)CC(OC2(C1(C3(C(C(C2OC(=O)C)O)C(CCC3O)(C)C)C)O)C)(C=C)C
Canonical_SMILES	C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)O)O
InChI	1/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3
InChI_3D	1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
AuxInfo	1/0/N:2,17,20,21,18,19,22,3,6,7,5,4,9,1,10,8,11,15,13,14,16,12,24,26,23,27,28,29,25/E:(3,4)/rA:63cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1;;s6;;s6;s8;s10;s1;s3s5;s8s9s12;s7s8;s11s12;s4;s13;s14;s15;s15;s16;d1;d4;s13s16;s9;s10;s12;s4s11;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;/rC:-3.5356,-.8539,0;-5.6216,1.6595,0;-5.8026,.676,0;-4.1291,3.0923,0;-4.5433,-.8462,0;-.5086,-.8754,0;;-1.5126,.8788,0;-1.5202,-.8698,0;-2.0126,1.7601,0;-3.0211,1.761,0;-3.0336,.0142,0;-5.0414,.0275,0;-2.0212,.0035,0;-.5031,.8809,0;-3.5316,.888,0;-3.3605,3.732,0;-6.3892,-1.0887,0;-2.9063,-1.5062,0;-.6766,1.8657,0;1.1428,1.4754,0;-4.0364,.0248,0;-3.0392,-1.722,0;-5.0675,3.438,0;-4.5316,.8935,0;-1.2243,-2.5946,0;-2.1832,2.7454,0;-2.5266,.8762,0;-3.9594,2.1068,0;-6.0023,1.9837,0;-5.1505,1.827,0;-6.2737,.5085,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;-.0394,-1.0481,0;-.5977,-1.3674,0;.3843,.3198,0;.3819,-.3227,0;-1.2628,.4457,0;-1.9907,-1.0391,0;-1.5419,1.9286,0;-2.9331,2.2532,0;-3.6804,4.1163,0;-3.0407,3.3477,0;-2.9762,4.0518,0;-6.0703,-1.4738,0;-6.7081,-.7036,0;-6.7743,-1.4076,0;-3.3376,-1.2533,0;-2.4749,-1.7591,0;-3.1592,-1.9375,0;-1.169,1.779,0;-.1842,1.9525,0;-.7633,2.3582,0;.9729,1.9457,0;1.3127,1.0052,0;1.6131,1.6453,0;-3.6048,-.2276,0;-4.468,.2772,0;-4.2888,-.4069,0;-1.6088,-2.9142,0;-1.7992,3.0656,0;-2.7731,1.3112,0;
Duplicates	DB02587
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02587.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02587.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02587.sdf