CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14221_t1 (11879)

Formula C₂₅H₃₃ClO₆

MW 464.99

InChIKey PTLOZHQDHWWELQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 3.1243

PSA 100.9

MR 121.246

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.92304

PM7_Total_Energy_ev -5555.07893

PM7_Electronic_Energy_ev -55268.38664

PM7_Dipole_Debye 6.18034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.855

PM7_LUMO_Energy_ev -0.536

PM7_COSMO_Area_square_ang 405.05

PM7_COSMO_Volue_cubic_ang 552.44

PM7_Electron_Affinity_ev 0.536

PM7_Ionization_Energy_ev 9.855

PM7_Energy_Gap_ev 9.319

PM7_Global_Hardness_ev 4.6595

PM7_Global_Softness_ev 0.21461530207103766

PM7_Chemical_Potential_ev -5.1955

PM7_Electronigativity_ev 5.1955

PM7_Back_Donation_Energy_ev -1.164875

PM7_Electrophilicity_ev 2.8965790589119003

OPENEYE_Name [(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{S},17~{R})-9-chloro-11-hydroxy-17-[(1~{S})-1-hydroxy-2-oxo-ethyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

SMILES C1=CC2(C(=CC1=O)CCC3C2(C(CC4(C3CC(C4(C(C=O)O)OC(=O)CC)C)C)O)Cl)C

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

InChI 1/C25H33ClO6/c1-5-21(31)32-25(20(30)13-27)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,26)19(29)12-23(18,25)4/h8-9,11,13-14,17-20,29-30H,5-7,10,12H2,1-4H3

InChI_3D 1S/C25H33ClO6/c1-5-21(31)32-25(20(30)13-27)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,26)19(29)12-23(18,25)4/h8-9,11,13-14,17-20,29-30H,5-7,10,12H2,1-4H3/t14-,17-,18-,19-,20+,22-,23-,24-,25-/m0/s1

AuxInfo 1/0/N:23,20,21,22,25,8,9,1,3,10,2,11,24,14,4,5,12,13,15,6,7,16,18,19,17,32,30,26,29,27,28,31/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;;s9;s10s12;s10;s11;s3s4;s6s14;s11s13s17;s12s15s16;s14;s16;s18;;s6;s7s23;d5;s6;d7;s15;d24;s7s17;s19;s1;s2;s3;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s25;s27;s29;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;6.8474,3.6172,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;2.6012,1.5123,0;7.8153,2.2074,0;.8686,.5076,0;5.2163,2.0206,0;8.1359,5.1468,0;3.4464,5.1306,0;7.4917,4.382,0;-.8653,-.5013,0;4.8555,5.0105,0;7.1877,2.6769,0;1.6123,2.3437,0;2.4619,4.9548,0;5.8629,3.7927,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.7085,4.0437,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;6.2659,2.9853,0;2.4257,2.9894,0;7.9036,2.6995,0;8.3075,2.1191,0;7.7271,1.7152,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;8.5183,4.8247,0;7.7535,5.469,0;8.458,5.5293,0;3.6163,5.6008,0;7.8741,4.0599,0;7.1092,4.7041,0;4.7675,5.5027,0;1.29,2.726,0;

Duplicates DB14221_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14221_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14221_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14221_t1.sdf

Formula	C₂₅H₃₃ClO₆
MW	464.99
InChIKey	PTLOZHQDHWWELQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	3.1243
PSA	100.9
MR	121.246
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.92304
PM7_Total_Energy_ev	-5555.07893
PM7_Electronic_Energy_ev	-55268.38664
PM7_Dipole_Debye	6.18034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.855
PM7_LUMO_Energy_ev	-0.536
PM7_COSMO_Area_square_ang	405.05
PM7_COSMO_Volue_cubic_ang	552.44
PM7_Electron_Affinity_ev	0.536
PM7_Ionization_Energy_ev	9.855
PM7_Energy_Gap_ev	9.319
PM7_Global_Hardness_ev	4.6595
PM7_Global_Softness_ev	0.21461530207103766
PM7_Chemical_Potential_ev	-5.1955
PM7_Electronigativity_ev	5.1955
PM7_Back_Donation_Energy_ev	-1.164875
PM7_Electrophilicity_ev	2.8965790589119003
OPENEYE_Name	[(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{S},17~{R})-9-chloro-11-hydroxy-17-[(1~{S})-1-hydroxy-2-oxo-ethyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
SMILES	C1=CC2(C(=CC1=O)CCC3C2(C(CC4(C3CC(C4(C(C=O)O)OC(=O)CC)C)C)O)Cl)C
Canonical_SMILES	CCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)Cl)[C@@H](C=O)O
InChI	1/C25H33ClO6/c1-5-21(31)32-25(20(30)13-27)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,26)19(29)12-23(18,25)4/h8-9,11,13-14,17-20,29-30H,5-7,10,12H2,1-4H3
InChI_3D	1S/C25H33ClO6/c1-5-21(31)32-25(20(30)13-27)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,26)19(29)12-23(18,25)4/h8-9,11,13-14,17-20,29-30H,5-7,10,12H2,1-4H3/t14-,17-,18-,19-,20+,22-,23-,24-,25-/m0/s1
AuxInfo	1/0/N:23,20,21,22,25,8,9,1,3,10,2,11,24,14,4,5,12,13,15,6,7,16,18,19,17,32,30,26,29,27,28,31/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;;s9;s10s12;s10;s11;s3s4;s6s14;s11s13s17;s12s15s16;s14;s16;s18;;s6;s7s23;d5;s6;d7;s15;d24;s7s17;s19;s1;s2;s3;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s25;s27;s29;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;6.8474,3.6172,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;2.6012,1.5123,0;7.8153,2.2074,0;.8686,.5076,0;5.2163,2.0206,0;8.1359,5.1468,0;3.4464,5.1306,0;7.4917,4.382,0;-.8653,-.5013,0;4.8555,5.0105,0;7.1877,2.6769,0;1.6123,2.3437,0;2.4619,4.9548,0;5.8629,3.7927,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.7085,4.0437,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;6.2659,2.9853,0;2.4257,2.9894,0;7.9036,2.6995,0;8.3075,2.1191,0;7.7271,1.7152,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;8.5183,4.8247,0;7.7535,5.469,0;8.458,5.5293,0;3.6163,5.6008,0;7.8741,4.0599,0;7.1092,4.7041,0;4.7675,5.5027,0;1.29,2.726,0;
Duplicates	DB14221_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14221_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14221_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14221_t1.sdf