CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12952_t0 (10716)

Formula C₂₂H₂₈O₅

MW 372.46

InChIKey SVYCRJXQZUCUND-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 2.0118

PSA 91.67

MR 100.906

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.3571

PM7_Total_Energy_ev -4556.78748

PM7_Electronic_Energy_ev -40356.92459

PM7_Dipole_Debye 5.57686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.868

PM7_LUMO_Energy_ev -0.562

PM7_COSMO_Area_square_ang 355.22

PM7_COSMO_Volue_cubic_ang 453.62

PM7_Electron_Affinity_ev 0.562

PM7_Ionization_Energy_ev 9.868

PM7_Energy_Gap_ev 9.306

PM7_Global_Hardness_ev 4.653

PM7_Global_Softness_ev 0.2149151085321298

PM7_Chemical_Potential_ev -5.215

PM7_Electronigativity_ev 5.215

PM7_Back_Donation_Energy_ev -1.16325

PM7_Electrophilicity_ev 2.922439823769611

OPENEYE_Name (6~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione

SMILES C1=CC2(C(=CC1=O)C(CC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C)C)C

Canonical_SMILES OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C

InChI 1/C22H28O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,19,23,27H,5,7-8,10-11H2,1-3H3

InChI_3D 1S/C22H28O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,19,23,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,19+,20-,21-,22-/m0/s1

AuxInfo 1/0/N:19,20,21,1,9,3,10,11,2,8,22,12,5,15,14,4,6,7,13,16,18,17,27,23,24,25,26/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s6;;s9;;s4s11;s6;s9;s11s13s14;s3s4s13;s7s10;s8s14s17;s12;s16;s18;s7;d5;d6;d7;s17;s22;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s26;s27;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;2.5967,2.5196,0;6.3461,4.3663,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;2.6037,-.4989,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;1.9612,-1.2652,0;1.7357,2.0056,0;5.2163,2.0206,0;6.0059,5.3067,0;-.8653,-.5013,0;1.7301,3.0186,0;7.3306,4.1908,0;4.0908,4.366,0;5.6657,6.247,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.6027,1.0123,0;4.4764,1.0252,0;3.4764,1.5071,0;2.3443,-1.5864,0;1.6399,-1.6483,0;1.578,-.9439,0;2.2357,2.0057,0;1.2357,2.0055,0;1.7356,2.5056,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.5357,5.1366,0;6.4761,5.4768,0;4.2608,4.8362,0;5.1734,6.3348,0;

Duplicates DB12952_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12952_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12952_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12952_t0.sdf

Formula	C₂₂H₂₈O₅
MW	372.46
InChIKey	SVYCRJXQZUCUND-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	2.0118
PSA	91.67
MR	100.906
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.3571
PM7_Total_Energy_ev	-4556.78748
PM7_Electronic_Energy_ev	-40356.92459
PM7_Dipole_Debye	5.57686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.868
PM7_LUMO_Energy_ev	-0.562
PM7_COSMO_Area_square_ang	355.22
PM7_COSMO_Volue_cubic_ang	453.62
PM7_Electron_Affinity_ev	0.562
PM7_Ionization_Energy_ev	9.868
PM7_Energy_Gap_ev	9.306
PM7_Global_Hardness_ev	4.653
PM7_Global_Softness_ev	0.2149151085321298
PM7_Chemical_Potential_ev	-5.215
PM7_Electronigativity_ev	5.215
PM7_Back_Donation_Energy_ev	-1.16325
PM7_Electrophilicity_ev	2.922439823769611
OPENEYE_Name	(6~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
SMILES	C1=CC2(C(=CC1=O)C(CC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C)C)C
Canonical_SMILES	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C
InChI	1/C22H28O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,19,23,27H,5,7-8,10-11H2,1-3H3
InChI_3D	1S/C22H28O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,19,23,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,19+,20-,21-,22-/m0/s1
AuxInfo	1/0/N:19,20,21,1,9,3,10,11,2,8,22,12,5,15,14,4,6,7,13,16,18,17,27,23,24,25,26/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s6;;s9;;s4s11;s6;s9;s11s13s14;s3s4s13;s7s10;s8s14s17;s12;s16;s18;s7;d5;d6;d7;s17;s22;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s26;s27;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;2.5967,2.5196,0;6.3461,4.3663,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;2.6037,-.4989,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;1.9612,-1.2652,0;1.7357,2.0056,0;5.2163,2.0206,0;6.0059,5.3067,0;-.8653,-.5013,0;1.7301,3.0186,0;7.3306,4.1908,0;4.0908,4.366,0;5.6657,6.247,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.6027,1.0123,0;4.4764,1.0252,0;3.4764,1.5071,0;2.3443,-1.5864,0;1.6399,-1.6483,0;1.578,-.9439,0;2.2357,2.0057,0;1.2357,2.0055,0;1.7356,2.5056,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.5357,5.1366,0;6.4761,5.4768,0;4.2608,4.8362,0;5.1734,6.3348,0;
Duplicates	DB12952_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12952_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12952_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12952_t0.sdf