CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187906_s0 (2529847)

Formula C₂₈H₂₉FN₂O₄S

MW 508.61

InChIKey DPOGTJUWKVLIFF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.93

logP 7.3098

PSA 92.88

MR 141.26

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.33887

PM7_Total_Energy_ev -6026.36018

PM7_Electronic_Energy_ev -56207.8978

PM7_Dipole_Debye 8.5949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.75

PM7_LUMO_Energy_ev -0.99

PM7_COSMO_Area_square_ang 470.03

PM7_COSMO_Volue_cubic_ang 604.43

PM7_Electron_Affinity_ev 0.99

PM7_Ionization_Energy_ev 8.75

PM7_Energy_Gap_ev 7.76

PM7_Global_Hardness_ev 3.88

PM7_Global_Softness_ev 0.25773195876288657

PM7_Chemical_Potential_ev -4.87

PM7_Electronigativity_ev 4.87

PM7_Back_Donation_Energy_ev -0.97

PM7_Electrophilicity_ev 3.0563015463917527

OPENEYE_Name (3~{a}~{S},4~{R},9~{b}~{R})-~{N}-(4-fluoro-3-methyl-phenyl)-4-[4-(2-methylpropanoyl)phenyl]-2,3,3~{a},4,5,9~{b}-hexahydrofuro[3,2-c]quinoline-8-sulfonamide

SMILES c1cc(ccc1C(=O)C(C)C)C2C3CCOC3c4cc(ccc4N2)S(=O)(=O)Nc5ccc(c(c5)C)F

Canonical_SMILES CC(C(=O)c1ccc(cc1)[C@@H]1Nc2ccc(cc2[C@H]2[C@H]1CCO2)S(=O)(=O)Nc1ccc(c(c1)C)F)C

InChI 1/C28H29FN2O4S/c1-16(2)27(32)19-6-4-18(5-7-19)26-22-12-13-35-28(22)23-15-21(9-11-25(23)30-26)36(33,34)31-20-8-10-24(29)17(3)14-20/h4-11,14-16,22,26,28,30-31H,12-13H2,1-3H3

InChI_3D 1S/C28H29FN2O4S/c1-16(2)27(32)19-6-4-18(5-7-19)26-22-12-13-35-28(22)23-15-21(9-11-25(23)30-26)36(33,34)31-20-8-10-24(29)17(3)14-20/h4-11,14-16,22,26,28,30-31H,12-13H2,1-3H3/t22-,26-,28+/m0/s1

AuxInfo 1/0/N:26,27,25,3,4,1,2,6,8,7,5,20,21,10,9,28,14,12,11,16,18,24,13,17,15,22,19,23,35,29,30,31,32,33,34,36/E:(1,2)(4,5)(6,7)(33,34)/CRV:36.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d6;d5;;;s1d2;s3d4;s9;s10;s5d13;s6d10;s7d14;s8d9;s11;;s20;s12;s13;s20s22s23;s14;;;s19s26s27;s15s22;s16;d19;;;s21s23;s17;s18s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s29;s30;/rC:3.7746,-3.3607,0;5.4052,-2.7678,0;3.4311,-2.416,0;5.0616,-1.8231,0;.8679,-.4978,0;-2.6089,4.2456,0;-2.6118,5.2508,0;;.8679,1.5134,0;-.8739,4.2506,0;4.7599,-3.5318,0;4.0729,-1.6424,0;1.7358,1.0056,0;-.8768,5.2558,0;1.7371,0,0;-1.74,3.7506,0;-1.7458,5.761,0;0,1.0056,0;5.1017,-4.4716,0;4.224,1.6775,0;3.817,2.5999,0;3.4748,.0022,0;2.6012,1.5124,0;3.4726,1.0054,0;-.0108,5.7557,0;5.2245,-5.8805,0;3.8156,-6.0033,0;4.4587,-5.2374,0;2.6038,-.4989,0;-1.7349,2.0006,0;6.0864,-4.6455,0;-1.365,.6356,0;-.37,2.3706,0;2.814,2.4976,0;-1.7487,6.761,0;-.8675,1.5031,0;3.4537,-3.7441,0;5.8974,-2.8555,0;2.9385,-2.3305,0;5.3843,-1.4411,0;.8677,-.9978,0;-3.0409,3.9937,0;-3.0463,5.4982,0;-.4327,-.2506,0;.8679,2.0134,0;-.4406,4.0012,0;4.6578,1.9261,0;4.5166,1.272,0;3.7146,3.0893,0;4.293,2.7529,0;3.9671,.0895,0;2.1963,1.8057,0;3.0394,.7556,0;-.2608,6.1888,0;.2392,5.3227,0;.4222,6.0057,0;4.903,-6.2634,0;5.546,-5.4975,0;5.6074,-6.202,0;4.1986,-6.3248,0;3.4327,-5.6818,0;3.4941,-6.3862,0;4.0757,-4.9159,0;2.6037,-.9989,0;-2.1672,1.7493,0;

Duplicates CHEMBL5187906_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187906_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187906_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187906_s0.sdf

Formula	C₂₈H₂₉FN₂O₄S
MW	508.61
InChIKey	DPOGTJUWKVLIFF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.93
logP	7.3098
PSA	92.88
MR	141.26
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.33887
PM7_Total_Energy_ev	-6026.36018
PM7_Electronic_Energy_ev	-56207.8978
PM7_Dipole_Debye	8.5949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.75
PM7_LUMO_Energy_ev	-0.99
PM7_COSMO_Area_square_ang	470.03
PM7_COSMO_Volue_cubic_ang	604.43
PM7_Electron_Affinity_ev	0.99
PM7_Ionization_Energy_ev	8.75
PM7_Energy_Gap_ev	7.76
PM7_Global_Hardness_ev	3.88
PM7_Global_Softness_ev	0.25773195876288657
PM7_Chemical_Potential_ev	-4.87
PM7_Electronigativity_ev	4.87
PM7_Back_Donation_Energy_ev	-0.97
PM7_Electrophilicity_ev	3.0563015463917527
OPENEYE_Name	(3~{a}~{S},4~{R},9~{b}~{R})-~{N}-(4-fluoro-3-methyl-phenyl)-4-[4-(2-methylpropanoyl)phenyl]-2,3,3~{a},4,5,9~{b}-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
SMILES	c1cc(ccc1C(=O)C(C)C)C2C3CCOC3c4cc(ccc4N2)S(=O)(=O)Nc5ccc(c(c5)C)F
Canonical_SMILES	CC(C(=O)c1ccc(cc1)[C@@H]1Nc2ccc(cc2[C@H]2[C@H]1CCO2)S(=O)(=O)Nc1ccc(c(c1)C)F)C
InChI	1/C28H29FN2O4S/c1-16(2)27(32)19-6-4-18(5-7-19)26-22-12-13-35-28(22)23-15-21(9-11-25(23)30-26)36(33,34)31-20-8-10-24(29)17(3)14-20/h4-11,14-16,22,26,28,30-31H,12-13H2,1-3H3
InChI_3D	1S/C28H29FN2O4S/c1-16(2)27(32)19-6-4-18(5-7-19)26-22-12-13-35-28(22)23-15-21(9-11-25(23)30-26)36(33,34)31-20-8-10-24(29)17(3)14-20/h4-11,14-16,22,26,28,30-31H,12-13H2,1-3H3/t22-,26-,28+/m0/s1
AuxInfo	1/0/N:26,27,25,3,4,1,2,6,8,7,5,20,21,10,9,28,14,12,11,16,18,24,13,17,15,22,19,23,35,29,30,31,32,33,34,36/E:(1,2)(4,5)(6,7)(33,34)/CRV:36.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d6;d5;;;s1d2;s3d4;s9;s10;s5d13;s6d10;s7d14;s8d9;s11;;s20;s12;s13;s20s22s23;s14;;;s19s26s27;s15s22;s16;d19;;;s21s23;s17;s18s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s29;s30;/rC:3.7746,-3.3607,0;5.4052,-2.7678,0;3.4311,-2.416,0;5.0616,-1.8231,0;.8679,-.4978,0;-2.6089,4.2456,0;-2.6118,5.2508,0;;.8679,1.5134,0;-.8739,4.2506,0;4.7599,-3.5318,0;4.0729,-1.6424,0;1.7358,1.0056,0;-.8768,5.2558,0;1.7371,0,0;-1.74,3.7506,0;-1.7458,5.761,0;0,1.0056,0;5.1017,-4.4716,0;4.224,1.6775,0;3.817,2.5999,0;3.4748,.0022,0;2.6012,1.5124,0;3.4726,1.0054,0;-.0108,5.7557,0;5.2245,-5.8805,0;3.8156,-6.0033,0;4.4587,-5.2374,0;2.6038,-.4989,0;-1.7349,2.0006,0;6.0864,-4.6455,0;-1.365,.6356,0;-.37,2.3706,0;2.814,2.4976,0;-1.7487,6.761,0;-.8675,1.5031,0;3.4537,-3.7441,0;5.8974,-2.8555,0;2.9385,-2.3305,0;5.3843,-1.4411,0;.8677,-.9978,0;-3.0409,3.9937,0;-3.0463,5.4982,0;-.4327,-.2506,0;.8679,2.0134,0;-.4406,4.0012,0;4.6578,1.9261,0;4.5166,1.272,0;3.7146,3.0893,0;4.293,2.7529,0;3.9671,.0895,0;2.1963,1.8057,0;3.0394,.7556,0;-.2608,6.1888,0;.2392,5.3227,0;.4222,6.0057,0;4.903,-6.2634,0;5.546,-5.4975,0;5.6074,-6.202,0;4.1986,-6.3248,0;3.4327,-5.6818,0;3.4941,-6.3862,0;4.0757,-4.9159,0;2.6037,-.9989,0;-2.1672,1.7493,0;
Duplicates	CHEMBL5187906_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187906_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187906_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187906_s0.sdf