CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13952 (11724)

Formula C₂₀H₂₆O₃

MW 314.42

InChIKey FHXBMXJMKMWVRG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 3.8289

PSA 46.53

MR 90.5028

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.46779

PM7_Total_Energy_ev -3694.49556

PM7_Electronic_Energy_ev -29822.10282

PM7_Dipole_Debye 2.71956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.122

PM7_LUMO_Energy_ev 0.164

PM7_COSMO_Area_square_ang 334.5

PM7_COSMO_Volue_cubic_ang 393.56

PM7_Electron_Affinity_ev -0.164

PM7_Ionization_Energy_ev 9.122

PM7_Energy_Gap_ev 9.286

PM7_Global_Hardness_ev 4.643

PM7_Global_Softness_ev 0.21537798836958863

PM7_Chemical_Potential_ev -4.479

PM7_Electronigativity_ev 4.479

PM7_Back_Donation_Energy_ev -1.16075

PM7_Electrophilicity_ev 2.1603964031875944

OPENEYE_Name [(8~{R},9~{S},13~{S},14~{S},17~{S})-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate

SMILES c1cc(cc2c1C3CCC4(C(C3CC2)CCC4O)C)OC(=O)C

Canonical_SMILES CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C

InChI 1/C20H26O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3

InChI_3D 1S/C20H26O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1

AuxInfo 1/0/N:19,20,8,2,9,1,11,12,10,13,3,7,5,6,4,14,15,16,17,18,21,22,23/rA:49cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s8;;;s11;s10;s4s10;s9s14;s11s15;s12;s13s16s17;s7;s18;d7;s17;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s22;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;-.8638,-1.5013,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;-1.7291,-2.0025,0;5.2163,2.0206,0;.0029,-2,0;6.3461,4.3663,0;-.8653,-.5013,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;4.8965,3.4102,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-2.1618,-2.2532,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;6.176,4.8365,0;

Duplicates DB13952

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13952.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13952.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13952.sdf

Formula	C₂₀H₂₆O₃
MW	314.42
InChIKey	FHXBMXJMKMWVRG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	3.8289
PSA	46.53
MR	90.5028
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.46779
PM7_Total_Energy_ev	-3694.49556
PM7_Electronic_Energy_ev	-29822.10282
PM7_Dipole_Debye	2.71956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.122
PM7_LUMO_Energy_ev	0.164
PM7_COSMO_Area_square_ang	334.5
PM7_COSMO_Volue_cubic_ang	393.56
PM7_Electron_Affinity_ev	-0.164
PM7_Ionization_Energy_ev	9.122
PM7_Energy_Gap_ev	9.286
PM7_Global_Hardness_ev	4.643
PM7_Global_Softness_ev	0.21537798836958863
PM7_Chemical_Potential_ev	-4.479
PM7_Electronigativity_ev	4.479
PM7_Back_Donation_Energy_ev	-1.16075
PM7_Electrophilicity_ev	2.1603964031875944
OPENEYE_Name	[(8~{R},9~{S},13~{S},14~{S},17~{S})-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILES	c1cc(cc2c1C3CCC4(C(C3CC2)CCC4O)C)OC(=O)C
Canonical_SMILES	CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
InChI	1/C20H26O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3
InChI_3D	1S/C20H26O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1
AuxInfo	1/0/N:19,20,8,2,9,1,11,12,10,13,3,7,5,6,4,14,15,16,17,18,21,22,23/rA:49cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s8;;;s11;s10;s4s10;s9s14;s11s15;s12;s13s16s17;s7;s18;d7;s17;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s22;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;-.8638,-1.5013,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;-1.7291,-2.0025,0;5.2163,2.0206,0;.0029,-2,0;6.3461,4.3663,0;-.8653,-.5013,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;4.8965,3.4102,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-2.1618,-2.2532,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;6.176,4.8365,0;
Duplicates	DB13952
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13952.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13952.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13952.sdf