CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192074_s0 (2534442)

Formula C₂₉H₂₉F₃N₂O₄S

MW 558.62

InChIKey KLKFDIWVQPKDAK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 72

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 2

XLogP3 0

XLogP 5.7

logP 8.1895

PSA 92.88

MR 146.304

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.83616

PM7_Total_Energy_ev -7081.24011

PM7_Electronic_Energy_ev -66217.28185

PM7_Dipole_Debye 7.86238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.826

PM7_LUMO_Energy_ev -1.001

PM7_COSMO_Area_square_ang 491.95

PM7_COSMO_Volue_cubic_ang 639.51

PM7_Electron_Affinity_ev 1.001

PM7_Ionization_Energy_ev 8.826

PM7_Energy_Gap_ev 7.825

PM7_Global_Hardness_ev 3.9125

PM7_Global_Softness_ev 0.25559105431309903

PM7_Chemical_Potential_ev -4.9135

PM7_Electronigativity_ev 4.9135

PM7_Back_Donation_Energy_ev -0.978125

PM7_Electrophilicity_ev 3.0853012460063898

OPENEYE_Name (3~{a}~{S},4~{R},9~{b}~{R})-4-[4-(2-methylpropanoyl)phenyl]-~{N}-[3-methyl-4-(trifluoromethyl)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)C(F)(F)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)C(F)(F)F)C

InChI 1/C29H29F3N2O4S/c1-16(2)27(35)19-6-4-18(5-7-19)26-22-12-13-38-28(22)23-15-21(9-11-25(23)33-26)39(36,37)34-20-8-10-24(17(3)14-20)29(30,31)32/h4-11,14-16,22,26,28,33-34H,12-13H2,1-3H3

InChI_3D 1S/C29H29F3N2O4S/c1-16(2)27(35)19-6-4-18(5-7-19)26-22-12-13-38-28(22)23-15-21(9-11-25(23)33-26)39(36,37)34-20-8-10-24(17(3)14-20)29(30,31)32/h4-11,14-16,22,26,28,33-34H,12-13H2,1-3H3/t22-,26-,28+/m0/s1

AuxInfo 1/0/N:26,27,25,3,4,1,2,7,8,5,6,20,21,10,9,28,15,12,11,17,18,24,13,14,16,22,19,23,29,36,37,38,30,31,32,33,34,35,39/E:(1,2)(4,5)(6,7)(30,31,32)(36,37)/CRV:39.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;;;s1d2;s3d4;s9;s5;s10d14;s6d13;s7d10;s8d9;s11;;s20;s12;s13;s20s22s23;s15;;;s19s26s27;s14;s16s22;s17;d19;;;s21s23;s29;s29;s29;s18s31d33d34;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;s30;s31;/rC:3.7746,-3.3607,0;5.4052,-2.7678,0;3.4311,-2.416,0;5.0616,-1.8231,0;-.8769,5.266,0;.8679,-.4978,0;-.874,4.2608,0;;.8679,1.5134,0;-2.609,4.2558,0;4.7599,-3.5318,0;4.0729,-1.6424,0;1.7358,1.0056,0;-1.7458,5.761,0;-2.6119,5.261,0;1.7371,0,0;-1.74,3.7506,0;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;-3.4786,5.7597,0;5.2245,-5.8805,0;3.8156,-6.0033,0;4.4587,-5.2374,0;-1.7509,7.511,0;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;-2.7509,7.5081,0;-.7509,7.5139,0;-1.7538,8.511,0;-.8675,1.5031,0;3.4537,-3.7441,0;5.8974,-2.8555,0;2.9385,-2.3305,0;5.3843,-1.4411,0;-.445,5.5179,0;.8677,-.9978,0;-.4395,4.0133,0;-.4327,-.2506,0;.8679,2.0134,0;-3.042,4.0058,0;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;-3.728,5.3263,0;-3.2292,6.1931,0;-3.912,6.0091,0;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 CHEMBL5192074_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192074_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192074_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192074_s0.sdf

Formula	C₂₉H₂₉F₃N₂O₄S
MW	558.62
InChIKey	KLKFDIWVQPKDAK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	72
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	2
XLogP3	0
XLogP	5.7
logP	8.1895
PSA	92.88
MR	146.304
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.83616
PM7_Total_Energy_ev	-7081.24011
PM7_Electronic_Energy_ev	-66217.28185
PM7_Dipole_Debye	7.86238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.826
PM7_LUMO_Energy_ev	-1.001
PM7_COSMO_Area_square_ang	491.95
PM7_COSMO_Volue_cubic_ang	639.51
PM7_Electron_Affinity_ev	1.001
PM7_Ionization_Energy_ev	8.826
PM7_Energy_Gap_ev	7.825
PM7_Global_Hardness_ev	3.9125
PM7_Global_Softness_ev	0.25559105431309903
PM7_Chemical_Potential_ev	-4.9135
PM7_Electronigativity_ev	4.9135
PM7_Back_Donation_Energy_ev	-0.978125
PM7_Electrophilicity_ev	3.0853012460063898
OPENEYE_Name	(3~{a}~{S},4~{R},9~{b}~{R})-4-[4-(2-methylpropanoyl)phenyl]-~{N}-[3-methyl-4-(trifluoromethyl)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)C(F)(F)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)C(F)(F)F)C
InChI	1/C29H29F3N2O4S/c1-16(2)27(35)19-6-4-18(5-7-19)26-22-12-13-38-28(22)23-15-21(9-11-25(23)33-26)39(36,37)34-20-8-10-24(17(3)14-20)29(30,31)32/h4-11,14-16,22,26,28,33-34H,12-13H2,1-3H3
InChI_3D	1S/C29H29F3N2O4S/c1-16(2)27(35)19-6-4-18(5-7-19)26-22-12-13-38-28(22)23-15-21(9-11-25(23)33-26)39(36,37)34-20-8-10-24(17(3)14-20)29(30,31)32/h4-11,14-16,22,26,28,33-34H,12-13H2,1-3H3/t22-,26-,28+/m0/s1
AuxInfo	1/0/N:26,27,25,3,4,1,2,7,8,5,6,20,21,10,9,28,15,12,11,17,18,24,13,14,16,22,19,23,29,36,37,38,30,31,32,33,34,35,39/E:(1,2)(4,5)(6,7)(30,31,32)(36,37)/CRV:39.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;;;s1d2;s3d4;s9;s5;s10d14;s6d13;s7d10;s8d9;s11;;s20;s12;s13;s20s22s23;s15;;;s19s26s27;s14;s16s22;s17;d19;;;s21s23;s29;s29;s29;s18s31d33d34;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;s30;s31;/rC:3.7746,-3.3607,0;5.4052,-2.7678,0;3.4311,-2.416,0;5.0616,-1.8231,0;-.8769,5.266,0;.8679,-.4978,0;-.874,4.2608,0;;.8679,1.5134,0;-2.609,4.2558,0;4.7599,-3.5318,0;4.0729,-1.6424,0;1.7358,1.0056,0;-1.7458,5.761,0;-2.6119,5.261,0;1.7371,0,0;-1.74,3.7506,0;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;-3.4786,5.7597,0;5.2245,-5.8805,0;3.8156,-6.0033,0;4.4587,-5.2374,0;-1.7509,7.511,0;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;-2.7509,7.5081,0;-.7509,7.5139,0;-1.7538,8.511,0;-.8675,1.5031,0;3.4537,-3.7441,0;5.8974,-2.8555,0;2.9385,-2.3305,0;5.3843,-1.4411,0;-.445,5.5179,0;.8677,-.9978,0;-.4395,4.0133,0;-.4327,-.2506,0;.8679,2.0134,0;-3.042,4.0058,0;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;-3.728,5.3263,0;-3.2292,6.1931,0;-3.912,6.0091,0;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	CHEMBL5192074_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192074_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192074_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192074_s0.sdf