CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190345 (2532550)

Formula C₂₂H₃₀F₂O₃

MW 380.48

InChIKey NSGUFHVGZSJVQI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 5.2679

PSA 35.53

MR 100.416

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.95555

PM7_Total_Energy_ev -4924.33715

PM7_Electronic_Energy_ev -41705.66293

PM7_Dipole_Debye 3.72301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.812

PM7_LUMO_Energy_ev -0.06

PM7_COSMO_Area_square_ang 367.76

PM7_COSMO_Volue_cubic_ang 463.5

PM7_Electron_Affinity_ev 0.06

PM7_Ionization_Energy_ev 9.812

PM7_Energy_Gap_ev 9.752

PM7_Global_Hardness_ev 4.876

PM7_Global_Softness_ev 0.20508613617719443

PM7_Chemical_Potential_ev -4.936

PM7_Electronigativity_ev 4.936

PM7_Back_Donation_Energy_ev -1.219

PM7_Electrophilicity_ev 2.498369155045119

OPENEYE_Name (8~{R},9~{S},10~{R},13~{S},14~{S},16~{R})-17-(difluoromethylene)-16-(methoxymethoxy)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-3-one

SMILES C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CC(C4=C(F)F)OCOC)C

Canonical_SMILES COCO[C@@H]1C[C@@H]2[C@](C1=C(F)F)(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C

InChI 1/C22H30F2O3/c1-21-8-6-14(25)10-13(21)4-5-15-16(21)7-9-22(2)17(15)11-18(27-12-26-3)19(22)20(23)24/h10,15-18H,4-9,11-12H2,1-3H3

InChI_3D 1S/C22H30F2O3/c1-21-8-6-14(25)10-13(21)4-5-15-16(21)7-9-22(2)17(15)11-18(27-12-26-3)19(22)20(23)24/h10,15-18H,4-9,11-12H2,1-3H3/t15-,16+,17+,18-,21+,22+/m1/s1

AuxInfo 1/0/N:19,20,21,6,8,7,10,9,11,1,12,22,2,3,14,15,16,13,4,5,17,18,26,27,23,25,24/E:(23,24)/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s3;s6;s7;;s10;;s4s12;s8;s10s14;s12s14;s2s9s15;s4s11s16;s17;s18;;;d3;s13s22;s21s22;s5;s5;s1;s6;s6;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;s22;s22;/rC:.8679,-.4977,0;1.7371,0,0;;5.2187,3.0279,0;5.2185,4.0279,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;10.7683,1.678,0;8.7996,2.0309,0;-.8653,-.5013,0;7.8153,2.2074,0;9.7839,1.8545,0;4.3524,4.5278,0;6.0845,4.528,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;10.8565,2.1701,0;10.68,1.1858,0;11.2604,1.5897,0;8.8879,2.5231,0;8.7114,1.5388,0;

Duplicates CHEMBL5190345

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190345.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190345.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190345.sdf

Formula	C₂₂H₃₀F₂O₃
MW	380.48
InChIKey	NSGUFHVGZSJVQI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	5.2679
PSA	35.53
MR	100.416
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.95555
PM7_Total_Energy_ev	-4924.33715
PM7_Electronic_Energy_ev	-41705.66293
PM7_Dipole_Debye	3.72301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.812
PM7_LUMO_Energy_ev	-0.06
PM7_COSMO_Area_square_ang	367.76
PM7_COSMO_Volue_cubic_ang	463.5
PM7_Electron_Affinity_ev	0.06
PM7_Ionization_Energy_ev	9.812
PM7_Energy_Gap_ev	9.752
PM7_Global_Hardness_ev	4.876
PM7_Global_Softness_ev	0.20508613617719443
PM7_Chemical_Potential_ev	-4.936
PM7_Electronigativity_ev	4.936
PM7_Back_Donation_Energy_ev	-1.219
PM7_Electrophilicity_ev	2.498369155045119
OPENEYE_Name	(8~{R},9~{S},10~{R},13~{S},14~{S},16~{R})-17-(difluoromethylene)-16-(methoxymethoxy)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-3-one
SMILES	C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CC(C4=C(F)F)OCOC)C
Canonical_SMILES	COCO[C@@H]1C[C@@H]2[C@](C1=C(F)F)(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI	1/C22H30F2O3/c1-21-8-6-14(25)10-13(21)4-5-15-16(21)7-9-22(2)17(15)11-18(27-12-26-3)19(22)20(23)24/h10,15-18H,4-9,11-12H2,1-3H3
InChI_3D	1S/C22H30F2O3/c1-21-8-6-14(25)10-13(21)4-5-15-16(21)7-9-22(2)17(15)11-18(27-12-26-3)19(22)20(23)24/h10,15-18H,4-9,11-12H2,1-3H3/t15-,16+,17+,18-,21+,22+/m1/s1
AuxInfo	1/0/N:19,20,21,6,8,7,10,9,11,1,12,22,2,3,14,15,16,13,4,5,17,18,26,27,23,25,24/E:(23,24)/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s3;s6;s7;;s10;;s4s12;s8;s10s14;s12s14;s2s9s15;s4s11s16;s17;s18;;;d3;s13s22;s21s22;s5;s5;s1;s6;s6;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;s22;s22;/rC:.8679,-.4977,0;1.7371,0,0;;5.2187,3.0279,0;5.2185,4.0279,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;10.7683,1.678,0;8.7996,2.0309,0;-.8653,-.5013,0;7.8153,2.2074,0;9.7839,1.8545,0;4.3524,4.5278,0;6.0845,4.528,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;10.8565,2.1701,0;10.68,1.1858,0;11.2604,1.5897,0;8.8879,2.5231,0;8.7114,1.5388,0;
Duplicates	CHEMBL5190345
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190345.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190345.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190345.sdf