CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00294 (256)

Formula C₂₂H₂₈O₂

MW 324.46

InChIKey GCKFUYQCUCGESZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 6

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 3.15

logP 4.0487

PSA 37.3

MR 97.7658

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.5498

PM7_Total_Energy_ev -3669.4805

PM7_Electronic_Energy_ev -32346.97089

PM7_Dipole_Debye 4.82636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.776

PM7_LUMO_Energy_ev -0.049

PM7_COSMO_Area_square_ang 338.47

PM7_COSMO_Volue_cubic_ang 424.49

PM7_Electron_Affinity_ev 0.049

PM7_Ionization_Energy_ev 9.776

PM7_Energy_Gap_ev 9.727

PM7_Global_Hardness_ev 4.8635

PM7_Global_Softness_ev 0.20561324149275215

PM7_Chemical_Potential_ev -4.9125

PM7_Electronigativity_ev 4.9125

PM7_Back_Donation_Energy_ev -1.215875

PM7_Electrophilicity_ev 2.480996838696412

OPENEYE_Name (8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-13-ethyl-17-ethynyl-17-hydroxy-11-methylene-2,6,7,8,9,10,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-3-one

SMILES C#CC1(CCC2C1(CC(=C)C3C2CCC4=CC(=O)CCC43)CC)O

Canonical_SMILES C#C[C@]1(O)CC[C@@H]2[C@]1(CC)CC(=C)[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12

InChI 1/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3

InChI_3D 1S/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1

AuxInfo 1/0/N:21,1,7,22,2,8,9,11,12,13,14,3,10,6,4,5,15,17,18,16,20,19,23,24/rA:52cCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;d6;s4;s5;s6;s8;s9;;s13;s4s12;s6s15;s11s16;s13s17;s2s14;s10s18s19;;s20s21;d5;s19;s1;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s24;/rC:6.9904,5.1312,0;6.3461,4.3663,0;.8679,-.4977,0;1.7371,0,0;;2.5967,2.5196,0;1.0802,3.3929,0;2.6037,-.4989,0;0,1.0056,0;3.4743,3.0237,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;1.7358,1.0056,0;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;4.3406,5.2684,0;4.3437,4.2684,0;-.8653,-.5013,0;4.5742,3.7925,0;7.3125,5.5136,0;.8677,-.9977,0;.6474,3.1424,0;1.0796,3.8929,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;1.3022,.7566,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;4.8406,5.2699,0;3.8406,5.2669,0;4.3391,5.7684,0;4.8437,4.2699,0;3.8437,4.2669,0;4.7442,4.2627,0;

Duplicates DB00294

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00294.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00294.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00294.sdf

Formula	C₂₂H₂₈O₂
MW	324.46
InChIKey	GCKFUYQCUCGESZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	6
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	3.15
logP	4.0487
PSA	37.3
MR	97.7658
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.5498
PM7_Total_Energy_ev	-3669.4805
PM7_Electronic_Energy_ev	-32346.97089
PM7_Dipole_Debye	4.82636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.776
PM7_LUMO_Energy_ev	-0.049
PM7_COSMO_Area_square_ang	338.47
PM7_COSMO_Volue_cubic_ang	424.49
PM7_Electron_Affinity_ev	0.049
PM7_Ionization_Energy_ev	9.776
PM7_Energy_Gap_ev	9.727
PM7_Global_Hardness_ev	4.8635
PM7_Global_Softness_ev	0.20561324149275215
PM7_Chemical_Potential_ev	-4.9125
PM7_Electronigativity_ev	4.9125
PM7_Back_Donation_Energy_ev	-1.215875
PM7_Electrophilicity_ev	2.480996838696412
OPENEYE_Name	(8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-13-ethyl-17-ethynyl-17-hydroxy-11-methylene-2,6,7,8,9,10,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-3-one
SMILES	C#CC1(CCC2C1(CC(=C)C3C2CCC4=CC(=O)CCC43)CC)O
Canonical_SMILES	C#C[C@]1(O)CC[C@@H]2[C@]1(CC)CC(=C)[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12
InChI	1/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3
InChI_3D	1S/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1
AuxInfo	1/0/N:21,1,7,22,2,8,9,11,12,13,14,3,10,6,4,5,15,17,18,16,20,19,23,24/rA:52cCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;d6;s4;s5;s6;s8;s9;;s13;s4s12;s6s15;s11s16;s13s17;s2s14;s10s18s19;;s20s21;d5;s19;s1;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s24;/rC:6.9904,5.1312,0;6.3461,4.3663,0;.8679,-.4977,0;1.7371,0,0;;2.5967,2.5196,0;1.0802,3.3929,0;2.6037,-.4989,0;0,1.0056,0;3.4743,3.0237,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;1.7358,1.0056,0;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;4.3406,5.2684,0;4.3437,4.2684,0;-.8653,-.5013,0;4.5742,3.7925,0;7.3125,5.5136,0;.8677,-.9977,0;.6474,3.1424,0;1.0796,3.8929,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;1.3022,.7566,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;4.8406,5.2699,0;3.8406,5.2669,0;4.3391,5.7684,0;4.8437,4.2699,0;3.8437,4.2669,0;4.7442,4.2627,0;
Duplicates	DB00294
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00294.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00294.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00294.sdf