CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05087 (5336)

Formula C₂₂H₃₆O₂

MW 332.53

InChIKey PGTVWKLGGCQMBR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.17

logP 4.9853

PSA 37.3

MR 100.292

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.19677

PM7_Total_Energy_ev -3780.98087

PM7_Electronic_Energy_ev -35470.77837

PM7_Dipole_Debye 4.07862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.848

PM7_LUMO_Energy_ev 0.928

PM7_COSMO_Area_square_ang 349.05

PM7_COSMO_Volue_cubic_ang 449.47

PM7_Electron_Affinity_ev -0.928

PM7_Ionization_Energy_ev 9.848

PM7_Energy_Gap_ev 10.776

PM7_Global_Hardness_ev 5.388

PM7_Global_Softness_ev 0.1855976243504083

PM7_Chemical_Potential_ev -4.46

PM7_Electronigativity_ev 4.46

PM7_Back_Donation_Energy_ev -1.347

PM7_Electrophilicity_ev 1.845916852264291

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

SMILES C(=O)(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)(C)O)C)C)C

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

InChI 1/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3

InChI_3D 1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16-,17+,18-,19-,20+,21-,22+/m0/s1

AuxInfo 1/0/N:19,22,21,20,4,5,2,3,6,7,9,8,10,1,12,13,11,14,15,18,17,16,23,24/rA:60cCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;;s8;;s1s2;s4s10;s5;s3s13;s6s13;s7s11s14;s8s12s15;s9s10;s1;s16;s17;s18;d1;s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/rC:6.3461,4.3663,0;6.0928,2.5162,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;5.2187,3.0279,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;4.349,2.5184,0;1.7358,1.0056,0;;6.0059,5.3067,0;5.2163,2.0206,0;.8686,.5076,0;-.5953,-1.6456,0;7.3306,4.1908,0;-1.7237,.3022,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;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;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;4.8965,3.4102,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;6.4761,5.4768,0;5.5357,5.1366,0;5.8358,5.7768,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;-.1251,-1.8157,0;-.7654,-2.1158,0;-1.0655,-1.4755,0;-2.0447,-.0811,0;

Duplicates DB05087

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05087.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05087.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05087.sdf

Formula	C₂₂H₃₆O₂
MW	332.53
InChIKey	PGTVWKLGGCQMBR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.17
logP	4.9853
PSA	37.3
MR	100.292
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.19677
PM7_Total_Energy_ev	-3780.98087
PM7_Electronic_Energy_ev	-35470.77837
PM7_Dipole_Debye	4.07862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.848
PM7_LUMO_Energy_ev	0.928
PM7_COSMO_Area_square_ang	349.05
PM7_COSMO_Volue_cubic_ang	449.47
PM7_Electron_Affinity_ev	-0.928
PM7_Ionization_Energy_ev	9.848
PM7_Energy_Gap_ev	10.776
PM7_Global_Hardness_ev	5.388
PM7_Global_Softness_ev	0.1855976243504083
PM7_Chemical_Potential_ev	-4.46
PM7_Electronigativity_ev	4.46
PM7_Back_Donation_Energy_ev	-1.347
PM7_Electrophilicity_ev	1.845916852264291
OPENEYE_Name	1-[(3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILES	C(=O)(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)(C)O)C)C)C
Canonical_SMILES	CC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@](C2)(C)O
InChI	1/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3
InChI_3D	1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16-,17+,18-,19-,20+,21-,22+/m0/s1
AuxInfo	1/0/N:19,22,21,20,4,5,2,3,6,7,9,8,10,1,12,13,11,14,15,18,17,16,23,24/rA:60cCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;;s8;;s1s2;s4s10;s5;s3s13;s6s13;s7s11s14;s8s12s15;s9s10;s1;s16;s17;s18;d1;s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/rC:6.3461,4.3663,0;6.0928,2.5162,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;5.2187,3.0279,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;4.349,2.5184,0;1.7358,1.0056,0;;6.0059,5.3067,0;5.2163,2.0206,0;.8686,.5076,0;-.5953,-1.6456,0;7.3306,4.1908,0;-1.7237,.3022,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;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;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;4.8965,3.4102,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;6.4761,5.4768,0;5.5357,5.1366,0;5.8358,5.7768,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;-.1251,-1.8157,0;-.7654,-2.1158,0;-1.0655,-1.4755,0;-2.0447,-.0811,0;
Duplicates	DB05087
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05087.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05087.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05087.sdf