CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11429 (9183)

Formula C₂₀H₃₀O₂

MW 302.46

InChIKey PTQMMNYJKCSPET-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 1

Unbranched_Chain 1

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 3.39

logP 4.1252

PSA 37.3

MR 90.4638

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.85303

PM7_Total_Energy_ev -3453.51668

PM7_Electronic_Energy_ev -30208.96302

PM7_Dipole_Debye 4.78155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.755

PM7_LUMO_Energy_ev 0.03

PM7_COSMO_Area_square_ang 316.4

PM7_COSMO_Volue_cubic_ang 399.03

PM7_Electron_Affinity_ev -0.03

PM7_Ionization_Energy_ev 9.755

PM7_Energy_Gap_ev 9.785

PM7_Global_Hardness_ev 4.8925

PM7_Global_Softness_ev 0.20439448134900357

PM7_Chemical_Potential_ev -4.8625

PM7_Electronigativity_ev 4.8625

PM7_Back_Donation_Energy_ev -1.223125

PM7_Electrophilicity_ev 2.416341977516607

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

SMILES C1=C2CC(C3C(C2CCC1=O)CCC4(C3CCC4(C)O)C)C

Canonical_SMILES O=C1CC[C@H]2C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C

InChI 1/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3

InChI_3D 1S/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16-,17+,18-,19+,20+/m1/s1

AuxInfo 1/0/N:18,19,20,5,6,7,8,9,10,4,1,15,2,3,11,12,13,14,16,17,21,22/rA:52cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s5;;;s7;s8;s2s6;s7s11;s8;s12s13;s4s14;s9s13;s10s16;s15;s16;s17;d3;s17;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;/rC:.8679,-.4977,0;1.7371,0,0;;2.6037,-.4989,0;0,1.0056,0;.8679,1.5135,0;2.5967,2.5196,0;6.0915,1.5061,0;3.4743,3.0237,0;6.0928,2.5162,0;1.7358,1.0056,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;3.4748,.0023,0;4.349,2.5184,0;5.2187,3.0279,0;4.4598,.1747,0;5.2163,2.0206,0;4.0908,4.366,0;-.8653,-.5013,0;6.3461,4.3663,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;1.3022,.7566,0;2.6027,1.0123,0;3.9151,1.7591,0;3.4764,1.5071,0;3.6452,-.4678,0;4.3736,.6673,0;4.546,-.3178,0;4.9523,.261,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.7085,4.0437,0;4.4732,4.6882,0;3.7686,4.7483,0;6.176,4.8365,0;

Duplicates DB11429

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11429.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11429.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11429.sdf

Formula	C₂₀H₃₀O₂
MW	302.46
InChIKey	PTQMMNYJKCSPET-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	1
Unbranched_Chain	1
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	3.39
logP	4.1252
PSA	37.3
MR	90.4638
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.85303
PM7_Total_Energy_ev	-3453.51668
PM7_Electronic_Energy_ev	-30208.96302
PM7_Dipole_Debye	4.78155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.755
PM7_LUMO_Energy_ev	0.03
PM7_COSMO_Area_square_ang	316.4
PM7_COSMO_Volue_cubic_ang	399.03
PM7_Electron_Affinity_ev	-0.03
PM7_Ionization_Energy_ev	9.755
PM7_Energy_Gap_ev	9.785
PM7_Global_Hardness_ev	4.8925
PM7_Global_Softness_ev	0.20439448134900357
PM7_Chemical_Potential_ev	-4.8625
PM7_Electronigativity_ev	4.8625
PM7_Back_Donation_Energy_ev	-1.223125
PM7_Electrophilicity_ev	2.416341977516607
OPENEYE_Name	(7~{R},8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-17-hydroxy-7,13,17-trimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=C2CC(C3C(C2CCC1=O)CCC4(C3CCC4(C)O)C)C
Canonical_SMILES	O=C1CC[C@H]2C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C
InChI	1/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3
InChI_3D	1S/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16-,17+,18-,19+,20+/m1/s1
AuxInfo	1/0/N:18,19,20,5,6,7,8,9,10,4,1,15,2,3,11,12,13,14,16,17,21,22/rA:52cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s5;;;s7;s8;s2s6;s7s11;s8;s12s13;s4s14;s9s13;s10s16;s15;s16;s17;d3;s17;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;/rC:.8679,-.4977,0;1.7371,0,0;;2.6037,-.4989,0;0,1.0056,0;.8679,1.5135,0;2.5967,2.5196,0;6.0915,1.5061,0;3.4743,3.0237,0;6.0928,2.5162,0;1.7358,1.0056,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;3.4748,.0023,0;4.349,2.5184,0;5.2187,3.0279,0;4.4598,.1747,0;5.2163,2.0206,0;4.0908,4.366,0;-.8653,-.5013,0;6.3461,4.3663,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;1.3022,.7566,0;2.6027,1.0123,0;3.9151,1.7591,0;3.4764,1.5071,0;3.6452,-.4678,0;4.3736,.6673,0;4.546,-.3178,0;4.9523,.261,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.7085,4.0437,0;4.4732,4.6882,0;3.7686,4.7483,0;6.176,4.8365,0;
Duplicates	DB11429
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11429.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11429.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11429.sdf