CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12221 (9967)

Formula C₂₂H₂₈O₃

MW 340.46

InChIKey UJVLDDZCTMKXJK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 4.3701

PSA 43.37

MR 97.353

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.5787

PM7_Total_Energy_ev -3966.64385

PM7_Electronic_Energy_ev -34788.51175

PM7_Dipole_Debye 1.79613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.58

PM7_LUMO_Energy_ev -0.676

PM7_COSMO_Area_square_ang 337.84

PM7_COSMO_Volue_cubic_ang 426.44

PM7_Electron_Affinity_ev 0.676

PM7_Ionization_Energy_ev 9.58

PM7_Energy_Gap_ev 8.904

PM7_Global_Hardness_ev 4.452

PM7_Global_Softness_ev 0.22461814914645103

PM7_Chemical_Potential_ev -5.128

PM7_Electronigativity_ev 5.128

PM7_Back_Donation_Energy_ev -1.113

PM7_Electrophilicity_ev 2.953322551662174

OPENEYE_Name (8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1~{H}-cyclopenta[a]phenanthrene-17,5'-tetrahydrofuran]-2',3-dione

SMILES C1=CC2C(CCC3(C2CCC34CCC(=O)O4)C)C5(C1=CC(=O)CC5)C

Canonical_SMILES O=C1CC[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]12CCC(=O)O1)C)C

InChI 1/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3

InChI_3D 1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1

AuxInfo 1/0/N:21,22,1,3,7,11,12,8,9,13,14,10,2,4,5,15,16,17,6,18,19,20,23,24,25/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;s5;s6;s7;s8;;;s11;s12;s3;s11s15;s12s15;s4s9s16;s13s17;s10s14s19;s18;s19;d5;d6;s6s20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;/rC:2.6153,-.505,0;.867,-.5064,0;3.4871,-.0053,0;1.7495,-.0047,0;;6.3314,4.0897,0;.0051,1.0097,0;5.3875,4.4478,0;.8773,1.5129,0;4.7556,3.6606,0;2.6131,2.5064,0;5.3074,1.1885,0;3.4855,3.0055,0;5.8974,2.0004,0;3.4836,1.0031,0;2.6161,1.5062,0;4.3531,1.4987,0;1.7497,1.0009,0;4.3531,2.5023,0;5.3086,2.8163,0;.8819,.5041,0;3.4866,2.0032,0;-.8685,-.4956,0;7.1679,4.6376,0;6.2825,3.0815,0;2.6144,-1.005,0;.8641,-1.0064,0;3.9202,-.2552,0;-.4876,.9246,0;-.165,1.4799,0;4.967,4.7184,0;5.6127,4.8942,0;.5569,1.8968,0;1.2005,1.8944,0;4.3683,3.3444,0;4.4006,4.0127,0;2.1208,2.4192,0;2.4429,2.9765,0;5.7404,.9385,0;5.104,.7318,0;3.1654,3.3896,0;3.8079,3.3877,0;6.2697,2.3342,0;6.2686,1.6654,0;3.0508,.7528,0;2.1822,1.7546,0;4.404,1.0013,0;.6334,.938,0;1.1303,.0701,0;.4479,.2557,0;3.237,2.4364,0;3.7362,1.5699,0;3.0533,1.7536,0;

Duplicates DB12221

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12221.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12221.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12221.sdf

Formula	C₂₂H₂₈O₃
MW	340.46
InChIKey	UJVLDDZCTMKXJK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	4.3701
PSA	43.37
MR	97.353
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.5787
PM7_Total_Energy_ev	-3966.64385
PM7_Electronic_Energy_ev	-34788.51175
PM7_Dipole_Debye	1.79613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.58
PM7_LUMO_Energy_ev	-0.676
PM7_COSMO_Area_square_ang	337.84
PM7_COSMO_Volue_cubic_ang	426.44
PM7_Electron_Affinity_ev	0.676
PM7_Ionization_Energy_ev	9.58
PM7_Energy_Gap_ev	8.904
PM7_Global_Hardness_ev	4.452
PM7_Global_Softness_ev	0.22461814914645103
PM7_Chemical_Potential_ev	-5.128
PM7_Electronigativity_ev	5.128
PM7_Back_Donation_Energy_ev	-1.113
PM7_Electrophilicity_ev	2.953322551662174
OPENEYE_Name	(8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1~{H}-cyclopenta[a]phenanthrene-17,5'-tetrahydrofuran]-2',3-dione
SMILES	C1=CC2C(CCC3(C2CCC34CCC(=O)O4)C)C5(C1=CC(=O)CC5)C
Canonical_SMILES	O=C1CC[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]12CCC(=O)O1)C)C
InChI	1/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3
InChI_3D	1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1
AuxInfo	1/0/N:21,22,1,3,7,11,12,8,9,13,14,10,2,4,5,15,16,17,6,18,19,20,23,24,25/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;s5;s6;s7;s8;;;s11;s12;s3;s11s15;s12s15;s4s9s16;s13s17;s10s14s19;s18;s19;d5;d6;s6s20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;/rC:2.6153,-.505,0;.867,-.5064,0;3.4871,-.0053,0;1.7495,-.0047,0;;6.3314,4.0897,0;.0051,1.0097,0;5.3875,4.4478,0;.8773,1.5129,0;4.7556,3.6606,0;2.6131,2.5064,0;5.3074,1.1885,0;3.4855,3.0055,0;5.8974,2.0004,0;3.4836,1.0031,0;2.6161,1.5062,0;4.3531,1.4987,0;1.7497,1.0009,0;4.3531,2.5023,0;5.3086,2.8163,0;.8819,.5041,0;3.4866,2.0032,0;-.8685,-.4956,0;7.1679,4.6376,0;6.2825,3.0815,0;2.6144,-1.005,0;.8641,-1.0064,0;3.9202,-.2552,0;-.4876,.9246,0;-.165,1.4799,0;4.967,4.7184,0;5.6127,4.8942,0;.5569,1.8968,0;1.2005,1.8944,0;4.3683,3.3444,0;4.4006,4.0127,0;2.1208,2.4192,0;2.4429,2.9765,0;5.7404,.9385,0;5.104,.7318,0;3.1654,3.3896,0;3.8079,3.3877,0;6.2697,2.3342,0;6.2686,1.6654,0;3.0508,.7528,0;2.1822,1.7546,0;4.404,1.0013,0;.6334,.938,0;1.1303,.0701,0;.4479,.2557,0;3.237,2.4364,0;3.7362,1.5699,0;3.0533,1.7536,0;
Duplicates	DB12221
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12221.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12221.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12221.sdf