CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11636 (9336)

Formula C₂₁H₂₈O₃

MW 328.45

InChIKey KZUIYQJTUIACIG-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 2

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 3.6144

PSA 54.37

MR 94.9968

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.43037

PM7_Total_Energy_ev -3843.96431

PM7_Electronic_Energy_ev -32989.67155

PM7_Dipole_Debye 3.43691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.354

PM7_LUMO_Energy_ev -0.547

PM7_COSMO_Area_square_ang 335.69

PM7_COSMO_Volue_cubic_ang 415.92

PM7_Electron_Affinity_ev 0.547

PM7_Ionization_Energy_ev 9.354

PM7_Energy_Gap_ev 8.807

PM7_Global_Hardness_ev 4.4035

PM7_Global_Softness_ev 0.22709208584080845

PM7_Chemical_Potential_ev -4.9505

PM7_Electronigativity_ev 4.9505

PM7_Back_Donation_Energy_ev -1.100875

PM7_Electrophilicity_ev 2.7827239979561713

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

SMILES C1=C2C(=CC3C(C2CCC1=O)CCC4(C3CCC4(C(=O)C)O)C)C

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

InChI 1/C21H28O3/c1-12-10-18-16(15-5-4-14(23)11-17(12)15)6-8-20(3)19(18)7-9-21(20,24)13(2)22/h10-11,15-16,18-19,24H,4-9H2,1-3H3

InChI_3D 1S/C21H28O3/c1-12-10-18-16(15-5-4-14(23)11-17(12)15)6-8-20(3)19(18)7-9-21(20,24)13(2)22/h10-11,15-16,18-19,24H,4-9H2,1-3H3/t15-,16-,18-,19+,20+,21+/m1/s1

AuxInfo 1/0/N:19,20,21,7,8,10,9,12,11,2,1,4,6,5,14,15,3,13,16,18,17,23,22,24/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;;s5;s7;;;s9;s10;s2;s3s8;s10s13s14;s9s13;s6s11;s12s16s17;s4;s6;s18;d5;d6;s17;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;/rC:.8679,-.4977,0;3.4748,.0023,0;1.7371,0,0;2.6037,-.4989,0;;6.3461,4.3663,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;1.7358,1.0056,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;2.6036,-1.4989,0;7.3306,4.1908,0;5.2163,2.0206,0;-.8653,-.5013,0;6.0059,5.3067,0;4.0908,4.366,0;.8677,-.9977,0;3.9075,-.2483,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;1.3022,.7566,0;2.6027,1.0123,0;4.4764,1.0252,0;2.1036,-1.4988,0;3.1036,-1.499,0;2.6035,-1.9989,0;7.4184,4.6831,0;7.2428,3.6986,0;7.8228,4.1031,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;4.2608,4.8362,0;

Duplicates DB11636

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11636.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11636.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11636.sdf

Formula	C₂₁H₂₈O₃
MW	328.45
InChIKey	KZUIYQJTUIACIG-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	2
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	3.6144
PSA	54.37
MR	94.9968
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.43037
PM7_Total_Energy_ev	-3843.96431
PM7_Electronic_Energy_ev	-32989.67155
PM7_Dipole_Debye	3.43691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.354
PM7_LUMO_Energy_ev	-0.547
PM7_COSMO_Area_square_ang	335.69
PM7_COSMO_Volue_cubic_ang	415.92
PM7_Electron_Affinity_ev	0.547
PM7_Ionization_Energy_ev	9.354
PM7_Energy_Gap_ev	8.807
PM7_Global_Hardness_ev	4.4035
PM7_Global_Softness_ev	0.22709208584080845
PM7_Chemical_Potential_ev	-4.9505
PM7_Electronigativity_ev	4.9505
PM7_Back_Donation_Energy_ev	-1.100875
PM7_Electrophilicity_ev	2.7827239979561713
OPENEYE_Name	(8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-acetyl-17-hydroxy-6,13-dimethyl-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=C2C(=CC3C(C2CCC1=O)CCC4(C3CCC4(C(=O)C)O)C)C
Canonical_SMILES	O=C1CC[C@H]2C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
InChI	1/C21H28O3/c1-12-10-18-16(15-5-4-14(23)11-17(12)15)6-8-20(3)19(18)7-9-21(20,24)13(2)22/h10-11,15-16,18-19,24H,4-9H2,1-3H3
InChI_3D	1S/C21H28O3/c1-12-10-18-16(15-5-4-14(23)11-17(12)15)6-8-20(3)19(18)7-9-21(20,24)13(2)22/h10-11,15-16,18-19,24H,4-9H2,1-3H3/t15-,16-,18-,19+,20+,21+/m1/s1
AuxInfo	1/0/N:19,20,21,7,8,10,9,12,11,2,1,4,6,5,14,15,3,13,16,18,17,23,22,24/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;;s5;s7;;;s9;s10;s2;s3s8;s10s13s14;s9s13;s6s11;s12s16s17;s4;s6;s18;d5;d6;s17;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;/rC:.8679,-.4977,0;3.4748,.0023,0;1.7371,0,0;2.6037,-.4989,0;;6.3461,4.3663,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;1.7358,1.0056,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;2.6036,-1.4989,0;7.3306,4.1908,0;5.2163,2.0206,0;-.8653,-.5013,0;6.0059,5.3067,0;4.0908,4.366,0;.8677,-.9977,0;3.9075,-.2483,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;1.3022,.7566,0;2.6027,1.0123,0;4.4764,1.0252,0;2.1036,-1.4988,0;3.1036,-1.499,0;2.6035,-1.9989,0;7.4184,4.6831,0;7.2428,3.6986,0;7.8228,4.1031,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;4.2608,4.8362,0;
Duplicates	DB11636
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11636.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11636.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11636.sdf