CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09070_t1 (8717)

Formula C₂₁H₂₈O₂

MW 312.45

InChIKey WAOKMNBZWBGYIK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 7

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 3.4

logP 3.7385

PSA 37.3

MR 93.4328

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.3499

PM7_Total_Energy_ev -3547.4527

PM7_Electronic_Energy_ev -30893.48375

PM7_Dipole_Debye 4.50219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.79

PM7_LUMO_Energy_ev -0.011

PM7_COSMO_Area_square_ang 325.8

PM7_COSMO_Volue_cubic_ang 409.97

PM7_Electron_Affinity_ev 0.011

PM7_Ionization_Energy_ev 9.79

PM7_Energy_Gap_ev 9.779

PM7_Global_Hardness_ev 4.8895

PM7_Global_Softness_ev 0.20451988955925965

PM7_Chemical_Potential_ev -4.9005

PM7_Electronigativity_ev 4.9005

PM7_Back_Donation_Energy_ev -1.222375

PM7_Electrophilicity_ev 2.4557623734533185

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

SMILES C#CC1(CCC2C1(CCC3C2C(CC4=CC(=O)CCC43)C)C)O

Canonical_SMILES C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](C)CC2=CC(=O)CC[C@H]12

InChI 1/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,12-13,16-19,23H,5-11H2,2-3H3

InChI_3D 1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,12-13,16-19,23H,5-11H2,2-3H3/t13-,16+,17-,18+,19-,20+,21+/m1/s1

AuxInfo 1/0/N:1,20,21,2,9,8,10,11,13,12,7,6,17,3,5,4,14,15,16,19,18,22,23/rA:51cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;;d3s5;s3;s4;s5s8;;;s11;s10;s4s10;s11;s14s15;s7s16;s2s12;s13s15s18;s17;s19;d5;s18;s1;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s23;/rC:3.4464,5.1306,0;4.0908,4.366,0;1.7371,0,0;1.7358,1.0056,0;;.8679,-.4977,0;2.6037,-.4989,0;.8679,1.5135,0;0,1.0056,0;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;4.3477,1.5084,0;3.4759,1.0071,0;3.4748,.0023,0;5.2187,3.0279,0;4.349,2.5184,0;4.0711,-1.643,0;5.2163,2.0206,0;-.8653,-.5013,0;6.3461,4.3663,0;3.1241,5.5129,0;1.3022,.7566,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;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;4.4764,1.0252,0;3.4764,1.5071,0;3.9673,.0885,0;4.5412,-1.4726,0;3.601,-1.8133,0;4.2415,-2.1131,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;6.176,4.8365,0;

Duplicates DB09070_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09070_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09070_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09070_t1.sdf

Formula	C₂₁H₂₈O₂
MW	312.45
InChIKey	WAOKMNBZWBGYIK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	7
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	3.4
logP	3.7385
PSA	37.3
MR	93.4328
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.3499
PM7_Total_Energy_ev	-3547.4527
PM7_Electronic_Energy_ev	-30893.48375
PM7_Dipole_Debye	4.50219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.79
PM7_LUMO_Energy_ev	-0.011
PM7_COSMO_Area_square_ang	325.8
PM7_COSMO_Volue_cubic_ang	409.97
PM7_Electron_Affinity_ev	0.011
PM7_Ionization_Energy_ev	9.79
PM7_Energy_Gap_ev	9.779
PM7_Global_Hardness_ev	4.8895
PM7_Global_Softness_ev	0.20451988955925965
PM7_Chemical_Potential_ev	-4.9005
PM7_Electronigativity_ev	4.9005
PM7_Back_Donation_Energy_ev	-1.222375
PM7_Electrophilicity_ev	2.4557623734533185
OPENEYE_Name	(7~{R},8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES	C#CC1(CCC2C1(CCC3C2C(CC4=CC(=O)CCC43)C)C)O
Canonical_SMILES	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](C)CC2=CC(=O)CC[C@H]12
InChI	1/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,12-13,16-19,23H,5-11H2,2-3H3
InChI_3D	1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,12-13,16-19,23H,5-11H2,2-3H3/t13-,16+,17-,18+,19-,20+,21+/m1/s1
AuxInfo	1/0/N:1,20,21,2,9,8,10,11,13,12,7,6,17,3,5,4,14,15,16,19,18,22,23/rA:51cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;;d3s5;s3;s4;s5s8;;;s11;s10;s4s10;s11;s14s15;s7s16;s2s12;s13s15s18;s17;s19;d5;s18;s1;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s23;/rC:3.4464,5.1306,0;4.0908,4.366,0;1.7371,0,0;1.7358,1.0056,0;;.8679,-.4977,0;2.6037,-.4989,0;.8679,1.5135,0;0,1.0056,0;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;4.3477,1.5084,0;3.4759,1.0071,0;3.4748,.0023,0;5.2187,3.0279,0;4.349,2.5184,0;4.0711,-1.643,0;5.2163,2.0206,0;-.8653,-.5013,0;6.3461,4.3663,0;3.1241,5.5129,0;1.3022,.7566,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;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;4.4764,1.0252,0;3.4764,1.5071,0;3.9673,.0885,0;4.5412,-1.4726,0;3.601,-1.8133,0;4.2415,-2.1131,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;6.176,4.8365,0;
Duplicates	DB09070_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09070_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09070_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09070_t1.sdf