CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14655 (11945)

Formula C₂₃H₃₆O₃

MW 360.54

InChIKey NOTIQUSPUUHHEH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.21

logP 5.166

PSA 43.37

MR 105.184

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.67731

PM7_Total_Energy_ev -4199.16462

PM7_Electronic_Energy_ev -38828.80812

PM7_Dipole_Debye 4.21469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.766

PM7_LUMO_Energy_ev 0.897

PM7_COSMO_Area_square_ang 380.53

PM7_COSMO_Volue_cubic_ang 473

PM7_Electron_Affinity_ev -0.897

PM7_Ionization_Energy_ev 9.766

PM7_Energy_Gap_ev 10.663

PM7_Global_Hardness_ev 5.3315

PM7_Global_Softness_ev 0.18756447528838038

PM7_Chemical_Potential_ev -4.4345

PM7_Electronigativity_ev 4.4345

PM7_Back_Donation_Energy_ev -1.332875

PM7_Electrophilicity_ev 1.8442080324486543

OPENEYE_Name [(2~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate

SMILES C1(=O)CC2CCC3C4CCC(C4(CCC3C2(CC1C)C)C)OC(=O)CC

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

InChI 1/C23H36O3/c1-5-21(25)26-20-9-8-17-16-7-6-15-12-19(24)14(2)13-23(15,4)18(16)10-11-22(17,20)3/h14-18,20H,5-13H2,1-4H3

InChI_3D 1S/C23H36O3/c1-5-21(25)26-20-9-8-17-16-7-6-15-12-19(24)14(2)13-23(15,4)18(16)10-11-22(17,20)3/h14-18,20H,5-13H2,1-4H3/t14-,15+,16+,17+,18+,20+,22+,23+/m1/s1

AuxInfo 1/0/N:22,19,20,21,23,4,5,6,8,7,9,3,10,11,12,13,14,15,1,16,2,17,18,24,25,26/rA:62cCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;;;s6;s7;;s1s10;s3s4;s5;s6s13;s7s13;s8;s9s14s16;s10s12s15;s11;s17;s18;;s2s22;d1;d2;s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:;4.4308,5.3064,0;.8679,-.4977,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;.8679,1.5135,0;0,1.0056,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;4.349,2.5184,0;1.7358,1.0056,0;-.9845,.83,0;5.2163,2.0206,0;.8686,.5076,0;6.3996,5.6581,0;5.4152,5.4823,0;-.8653,-.5013,0;3.7863,6.071,0;4.0908,4.366,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;-.1728,1.4748,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.8967,.3378,0;-1.0723,1.3223,0;-1.4767,.7422,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;6.3117,6.1503,0;6.4875,5.1659,0;6.8918,5.746,0;5.3273,5.9745,0;5.5031,4.9901,0;

Duplicates DB14655

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14655.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14655.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14655.sdf

Formula	C₂₃H₃₆O₃
MW	360.54
InChIKey	NOTIQUSPUUHHEH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.21
logP	5.166
PSA	43.37
MR	105.184
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.67731
PM7_Total_Energy_ev	-4199.16462
PM7_Electronic_Energy_ev	-38828.80812
PM7_Dipole_Debye	4.21469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.766
PM7_LUMO_Energy_ev	0.897
PM7_COSMO_Area_square_ang	380.53
PM7_COSMO_Volue_cubic_ang	473
PM7_Electron_Affinity_ev	-0.897
PM7_Ionization_Energy_ev	9.766
PM7_Energy_Gap_ev	10.663
PM7_Global_Hardness_ev	5.3315
PM7_Global_Softness_ev	0.18756447528838038
PM7_Chemical_Potential_ev	-4.4345
PM7_Electronigativity_ev	4.4345
PM7_Back_Donation_Energy_ev	-1.332875
PM7_Electrophilicity_ev	1.8442080324486543
OPENEYE_Name	[(2~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate
SMILES	C1(=O)CC2CCC3C4CCC(C4(CCC3C2(CC1C)C)C)OC(=O)CC
Canonical_SMILES	CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H](C)C(=O)C2
InChI	1/C23H36O3/c1-5-21(25)26-20-9-8-17-16-7-6-15-12-19(24)14(2)13-23(15,4)18(16)10-11-22(17,20)3/h14-18,20H,5-13H2,1-4H3
InChI_3D	1S/C23H36O3/c1-5-21(25)26-20-9-8-17-16-7-6-15-12-19(24)14(2)13-23(15,4)18(16)10-11-22(17,20)3/h14-18,20H,5-13H2,1-4H3/t14-,15+,16+,17+,18+,20+,22+,23+/m1/s1
AuxInfo	1/0/N:22,19,20,21,23,4,5,6,8,7,9,3,10,11,12,13,14,15,1,16,2,17,18,24,25,26/rA:62cCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;;;s6;s7;;s1s10;s3s4;s5;s6s13;s7s13;s8;s9s14s16;s10s12s15;s11;s17;s18;;s2s22;d1;d2;s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:;4.4308,5.3064,0;.8679,-.4977,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;.8679,1.5135,0;0,1.0056,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;4.349,2.5184,0;1.7358,1.0056,0;-.9845,.83,0;5.2163,2.0206,0;.8686,.5076,0;6.3996,5.6581,0;5.4152,5.4823,0;-.8653,-.5013,0;3.7863,6.071,0;4.0908,4.366,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;-.1728,1.4748,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.8967,.3378,0;-1.0723,1.3223,0;-1.4767,.7422,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;6.3117,6.1503,0;6.4875,5.1659,0;6.8918,5.746,0;5.3273,5.9745,0;5.5031,4.9901,0;
Duplicates	DB14655
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14655.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14655.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14655.sdf