CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11619 (9328)

Formula C₂₁H₂₄O₂

MW 308.42

InChIKey BJJXHLWLUDYTGC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

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 0

XLogP3 0

XLogP 2.57

logP 3.7228

PSA 37.3

MR 92.4848

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.64152

PM7_Total_Energy_ev -3492.23357

PM7_Electronic_Energy_ev -28874.321

PM7_Dipole_Debye 5.73811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev -0.734

PM7_COSMO_Area_square_ang 325.09

PM7_COSMO_Volue_cubic_ang 392.22

PM7_Electron_Affinity_ev 0.734

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 8.114

PM7_Global_Hardness_ev 4.057

PM7_Global_Softness_ev 0.24648755237860487

PM7_Chemical_Potential_ev -4.791

PM7_Electronigativity_ev 4.791

PM7_Back_Donation_Energy_ev -1.01425

PM7_Electrophilicity_ev 2.8288983238846437

OPENEYE_Name (8~{S},13~{S},14~{S},17~{R})-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

SMILES C#CC1(CCC2C1(C=CC3=C4C(=CC(=O)CC4)CCC32)CC)O

Canonical_SMILES CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C#C

InChI 1/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3

InChI_3D 1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1

AuxInfo 1/0/N:20,1,21,2,10,12,13,11,3,14,5,15,4,7,9,8,6,16,17,19,18,22,23/rA:47cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;d6s7;s4;s7;s8;s9s11;s10;;s14;s6s13;s14s16;s2s15;s5s17s18;;s19s20;d9;s18;s1;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s20;s20;s20;s21;s21;s23;/rC:3.9297,4.5571,0;4.5742,3.7925,0;2.5967,2.5196,0;.8679,-.4977,0;3.4743,3.0237,0;2.6012,1.5123,0;1.7371,0,0;1.7358,1.0056,0;;2.6037,-.4989,0;.8679,1.5135,0;0,1.0056,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;1.9678,3.894,0;2.8337,3.3938,0;-.8653,-.5013,0;6.3461,4.3663,0;3.6075,4.9394,0;2.1634,2.7691,0;.8677,-.9977,0;3.4749,3.5237,0;2.9249,-.8821,0;2.2824,-.882,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;4.4764,1.0252,0;1.7177,3.461,0;2.2179,4.3269,0;1.5348,4.1441,0;2.5836,2.9608,0;3.0838,3.8267,0;6.176,4.8365,0;

Duplicates DB11619

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11619.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11619.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11619.sdf

Formula	C₂₁H₂₄O₂
MW	308.42
InChIKey	BJJXHLWLUDYTGC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
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	0
XLogP3	0
XLogP	2.57
logP	3.7228
PSA	37.3
MR	92.4848
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.64152
PM7_Total_Energy_ev	-3492.23357
PM7_Electronic_Energy_ev	-28874.321
PM7_Dipole_Debye	5.73811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	-0.734
PM7_COSMO_Area_square_ang	325.09
PM7_COSMO_Volue_cubic_ang	392.22
PM7_Electron_Affinity_ev	0.734
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	8.114
PM7_Global_Hardness_ev	4.057
PM7_Global_Softness_ev	0.24648755237860487
PM7_Chemical_Potential_ev	-4.791
PM7_Electronigativity_ev	4.791
PM7_Back_Donation_Energy_ev	-1.01425
PM7_Electrophilicity_ev	2.8288983238846437
OPENEYE_Name	(8~{S},13~{S},14~{S},17~{R})-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILES	C#CC1(CCC2C1(C=CC3=C4C(=CC(=O)CC4)CCC32)CC)O
Canonical_SMILES	CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C#C
InChI	1/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3
InChI_3D	1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1
AuxInfo	1/0/N:20,1,21,2,10,12,13,11,3,14,5,15,4,7,9,8,6,16,17,19,18,22,23/rA:47cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;d6s7;s4;s7;s8;s9s11;s10;;s14;s6s13;s14s16;s2s15;s5s17s18;;s19s20;d9;s18;s1;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s20;s20;s20;s21;s21;s23;/rC:3.9297,4.5571,0;4.5742,3.7925,0;2.5967,2.5196,0;.8679,-.4977,0;3.4743,3.0237,0;2.6012,1.5123,0;1.7371,0,0;1.7358,1.0056,0;;2.6037,-.4989,0;.8679,1.5135,0;0,1.0056,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;1.9678,3.894,0;2.8337,3.3938,0;-.8653,-.5013,0;6.3461,4.3663,0;3.6075,4.9394,0;2.1634,2.7691,0;.8677,-.9977,0;3.4749,3.5237,0;2.9249,-.8821,0;2.2824,-.882,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;4.4764,1.0252,0;1.7177,3.461,0;2.2179,4.3269,0;1.5348,4.1441,0;2.5836,2.9608,0;3.0838,3.8267,0;6.176,4.8365,0;
Duplicates	DB11619
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11619.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11619.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11619.sdf