CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01013 (1187)

Formula C₂₅H₃₂ClFO₅

MW 466.98

InChIKey CBGUOGMQLZIXBE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 4.1031

PSA 80.67

MR 120.135

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.63716

PM7_Total_Energy_ev -5712.13723

PM7_Electronic_Energy_ev -55354.42543

PM7_Dipole_Debye 1.89815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.904

PM7_LUMO_Energy_ev -0.583

PM7_COSMO_Area_square_ang 411.41

PM7_COSMO_Volue_cubic_ang 550.6

PM7_Electron_Affinity_ev 0.583

PM7_Ionization_Energy_ev 9.904

PM7_Energy_Gap_ev 9.321

PM7_Global_Hardness_ev 4.6605

PM7_Global_Softness_ev 0.214569252226156

PM7_Chemical_Potential_ev -5.2435

PM7_Electronigativity_ev 5.2435

PM7_Back_Donation_Energy_ev -1.165125

PM7_Electrophilicity_ev 2.949714864284948

OPENEYE_Name [(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{S},17~{R})-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-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(=O)CCl)OC(=O)CC)C)C)O)F)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)F)C(=O)CCl

InChI 1/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3

InChI_3D 1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1

AuxInfo 1/0/N:23,20,21,22,25,8,9,1,3,10,2,11,24,14,4,5,12,13,15,6,7,16,18,19,17,32,31,26,29,27,28,30/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;;s9;s10s12;s10;s11;s3s4;s6s14;s11s13s17;s12s15s16;s14;s16;s18;;s6;s7s23;d5;d6;d7;s15;s7s17;s19;s24;s1;s2;s3;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;s24;s25;s25;s29;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;6.3461,4.3663,0;4.4308,5.3064,0;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;3.1418,6.8357,0;7.3306,4.1908,0;3.7863,6.071,0;-.8653,-.5013,0;6.0059,5.3067,0;5.4152,5.4823,0;1.6123,2.3437,0;4.0908,4.366,0;2.6042,.5123,0;8.3151,4.0153,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;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;2.7595,6.5134,0;3.5241,7.1579,0;2.8196,7.218,0;7.2428,3.6986,0;7.4184,4.6831,0;4.1686,6.3933,0;3.404,5.7488,0;1.29,2.726,0;

Duplicates DB01013

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01013.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01013.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01013.sdf

Formula	C₂₅H₃₂ClFO₅
MW	466.98
InChIKey	CBGUOGMQLZIXBE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	4.1031
PSA	80.67
MR	120.135
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.63716
PM7_Total_Energy_ev	-5712.13723
PM7_Electronic_Energy_ev	-55354.42543
PM7_Dipole_Debye	1.89815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.904
PM7_LUMO_Energy_ev	-0.583
PM7_COSMO_Area_square_ang	411.41
PM7_COSMO_Volue_cubic_ang	550.6
PM7_Electron_Affinity_ev	0.583
PM7_Ionization_Energy_ev	9.904
PM7_Energy_Gap_ev	9.321
PM7_Global_Hardness_ev	4.6605
PM7_Global_Softness_ev	0.214569252226156
PM7_Chemical_Potential_ev	-5.2435
PM7_Electronigativity_ev	5.2435
PM7_Back_Donation_Energy_ev	-1.165125
PM7_Electrophilicity_ev	2.949714864284948
OPENEYE_Name	[(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{S},17~{R})-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-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(=O)CCl)OC(=O)CC)C)C)O)F)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)F)C(=O)CCl
InChI	1/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3
InChI_3D	1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1
AuxInfo	1/0/N:23,20,21,22,25,8,9,1,3,10,2,11,24,14,4,5,12,13,15,6,7,16,18,19,17,32,31,26,29,27,28,30/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;;s9;s10s12;s10;s11;s3s4;s6s14;s11s13s17;s12s15s16;s14;s16;s18;;s6;s7s23;d5;d6;d7;s15;s7s17;s19;s24;s1;s2;s3;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;s24;s25;s25;s29;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;6.3461,4.3663,0;4.4308,5.3064,0;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;3.1418,6.8357,0;7.3306,4.1908,0;3.7863,6.071,0;-.8653,-.5013,0;6.0059,5.3067,0;5.4152,5.4823,0;1.6123,2.3437,0;4.0908,4.366,0;2.6042,.5123,0;8.3151,4.0153,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;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;2.7595,6.5134,0;3.5241,7.1579,0;2.8196,7.218,0;7.2428,3.6986,0;7.4184,4.6831,0;4.1686,6.3933,0;3.404,5.7488,0;1.29,2.726,0;
Duplicates	DB01013
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01013.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01013.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01013.sdf