CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193680_s0 (2536201)

Formula C₂₉H₂₅F₃N₂O₄S

MW 554.59

InChIKey NMJHKGBZHSCYIO-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.45

logP 7.2811

PSA 93.74

MR 140.429

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.68907

PM7_Total_Energy_ev -7025.90056

PM7_Electronic_Energy_ev -68783.41718

PM7_Dipole_Debye 6.12467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.25

PM7_LUMO_Energy_ev -1.344

PM7_COSMO_Area_square_ang 448.99

PM7_COSMO_Volue_cubic_ang 628.02

PM7_Electron_Affinity_ev 1.344

PM7_Ionization_Energy_ev 9.25

PM7_Energy_Gap_ev 7.906

PM7_Global_Hardness_ev 3.953

PM7_Global_Softness_ev 0.2529724260055654

PM7_Chemical_Potential_ev -5.297

PM7_Electronigativity_ev 5.297

PM7_Back_Donation_Energy_ev -0.98825

PM7_Electrophilicity_ev 3.5489766000505947

OPENEYE_Name (1~{S},2~{S})-1-(2-methoxy-5-methyl-phenyl)-~{N}-[(2-methyl-5-quinolyl)sulfonyl]-2-[3-(trifluoromethyl)phenyl]cyclopropanecarboxamide

SMILES c1cc(cc(c1)C(F)(F)F)C2CC2(c3cc(ccc3OC)C)C(=O)NS(=O)(=O)c4cccc5c4ccc(n5)C

Canonical_SMILES COc1ccc(cc1[C@@]1(C[C@H]1c1cccc(c1)C(F)(F)F)C(=O)NS(=O)(=O)c1cccc2c1ccc(n2)C)C

InChI 1/C29H25F3N2O4S/c1-17-10-13-25(38-3)22(14-17)28(16-23(28)19-6-4-7-20(15-19)29(30,31)32)27(35)34-39(36,37)26-9-5-8-24-21(26)12-11-18(2)33-24/h4-15,23H,16H2,1-3H3,(H,34,35)/f/h34H

InChI_3D 1S/C29H25F3N2O4S/c1-17-10-13-25(38-3)22(14-17)28(16-23(28)19-6-4-7-20(15-19)29(30,31)32)27(35)34-39(36,37)26-9-5-8-24-21(26)12-11-18(2)33-24/h4-15,23H,16H2,1-3H3,(H,34,35)/t23-,28+/m0/s1

AuxInfo 1/1/N:26,27,28,1,2,4,5,7,9,6,10,3,8,12,11,23,16,21,14,17,13,15,24,18,19,20,22,25,29,36,37,38,30,31,32,33,34,35,39/E:(30,31,32)(36,37)/F:m/E:m/CRV:39.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;;d2;d6;s2;d3;;;s3;s4d11;s12;s6d12;d5s11;s7d13;s8d15;d9s13;s10;;;s14s23;s15s22s23s24;s16;s21;;s17;s18d21;s22;d22;;;s19s28;s29;s29;s29;s20s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;/rC:-.0244,-8.7399,0;0,1.0089,0;2.6039,-.5053,0;.6148,-7.9708,0;-1.0146,-8.5671,0;4.7025,-5.2604,0;.8707,1.5185,0;4.0589,-6.0325,0;;3.4805,-.0073,0;-.7164,-6.8579,0;3.3697,-4.1495,0;1.7371,0,0;.2738,-7.0307,0;2.7261,-4.9217,0;4.3546,-4.3228,0;-1.3657,-7.6252,0;1.7414,1.0089,0;3.0675,-5.8671,0;.8707,-.4993,0;3.4848,1.0014,0;1.7394,-2.9984,0;.7549,-4.9241,0;1.3983,-5.6897,0;1.7413,-4.7484,0;4.9949,-3.5546,0;4.3535,1.4968,0;2.7723,-7.5738,0;-2.3508,-7.4534,0;2.6125,1.5125,0;.8728,-2.4993,0;2.6049,-2.4974,0;1.8718,-1.4982,0;-.1282,-1.5004,0;2.4272,-6.6353,0;-2.5226,-8.4385,0;-2.1789,-6.4682,0;-3.3359,-7.2815,0;.8718,-1.4993,0;.1482,-9.2091,0;-.4338,1.2576,0;2.6011,-1.0053,0;1.1074,-8.0567,0;-1.3342,-8.9516,0;5.1953,-5.3449,0;.8707,2.0185,0;4.2328,-6.5013,0;-.4326,-.2506,0;3.9121,-.2597,0;-.8869,-6.3879,0;3.1978,-3.68,0;.3222,-5.1746,0;.5832,-4.4545,0;1.8313,-5.9397,0;4.6108,-3.2345,0;5.379,-3.8748,0;5.315,-3.1705,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;3.2416,-7.4013,0;2.303,-7.7464,0;2.9449,-8.0431,0;.4401,-2.7498,0;

Duplicates CHEMBL5193680_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193680_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193680_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193680_s0.sdf

Formula	C₂₉H₂₅F₃N₂O₄S
MW	554.59
InChIKey	NMJHKGBZHSCYIO-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.45
logP	7.2811
PSA	93.74
MR	140.429
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.68907
PM7_Total_Energy_ev	-7025.90056
PM7_Electronic_Energy_ev	-68783.41718
PM7_Dipole_Debye	6.12467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.25
PM7_LUMO_Energy_ev	-1.344
PM7_COSMO_Area_square_ang	448.99
PM7_COSMO_Volue_cubic_ang	628.02
PM7_Electron_Affinity_ev	1.344
PM7_Ionization_Energy_ev	9.25
PM7_Energy_Gap_ev	7.906
PM7_Global_Hardness_ev	3.953
PM7_Global_Softness_ev	0.2529724260055654
PM7_Chemical_Potential_ev	-5.297
PM7_Electronigativity_ev	5.297
PM7_Back_Donation_Energy_ev	-0.98825
PM7_Electrophilicity_ev	3.5489766000505947
OPENEYE_Name	(1~{S},2~{S})-1-(2-methoxy-5-methyl-phenyl)-~{N}-[(2-methyl-5-quinolyl)sulfonyl]-2-[3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
SMILES	c1cc(cc(c1)C(F)(F)F)C2CC2(c3cc(ccc3OC)C)C(=O)NS(=O)(=O)c4cccc5c4ccc(n5)C
Canonical_SMILES	COc1ccc(cc1[C@@]1(C[C@H]1c1cccc(c1)C(F)(F)F)C(=O)NS(=O)(=O)c1cccc2c1ccc(n2)C)C
InChI	1/C29H25F3N2O4S/c1-17-10-13-25(38-3)22(14-17)28(16-23(28)19-6-4-7-20(15-19)29(30,31)32)27(35)34-39(36,37)26-9-5-8-24-21(26)12-11-18(2)33-24/h4-15,23H,16H2,1-3H3,(H,34,35)/f/h34H
InChI_3D	1S/C29H25F3N2O4S/c1-17-10-13-25(38-3)22(14-17)28(16-23(28)19-6-4-7-20(15-19)29(30,31)32)27(35)34-39(36,37)26-9-5-8-24-21(26)12-11-18(2)33-24/h4-15,23H,16H2,1-3H3,(H,34,35)/t23-,28+/m0/s1
AuxInfo	1/1/N:26,27,28,1,2,4,5,7,9,6,10,3,8,12,11,23,16,21,14,17,13,15,24,18,19,20,22,25,29,36,37,38,30,31,32,33,34,35,39/E:(30,31,32)(36,37)/F:m/E:m/CRV:39.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;;d2;d6;s2;d3;;;s3;s4d11;s12;s6d12;d5s11;s7d13;s8d15;d9s13;s10;;;s14s23;s15s22s23s24;s16;s21;;s17;s18d21;s22;d22;;;s19s28;s29;s29;s29;s20s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;/rC:-.0244,-8.7399,0;0,1.0089,0;2.6039,-.5053,0;.6148,-7.9708,0;-1.0146,-8.5671,0;4.7025,-5.2604,0;.8707,1.5185,0;4.0589,-6.0325,0;;3.4805,-.0073,0;-.7164,-6.8579,0;3.3697,-4.1495,0;1.7371,0,0;.2738,-7.0307,0;2.7261,-4.9217,0;4.3546,-4.3228,0;-1.3657,-7.6252,0;1.7414,1.0089,0;3.0675,-5.8671,0;.8707,-.4993,0;3.4848,1.0014,0;1.7394,-2.9984,0;.7549,-4.9241,0;1.3983,-5.6897,0;1.7413,-4.7484,0;4.9949,-3.5546,0;4.3535,1.4968,0;2.7723,-7.5738,0;-2.3508,-7.4534,0;2.6125,1.5125,0;.8728,-2.4993,0;2.6049,-2.4974,0;1.8718,-1.4982,0;-.1282,-1.5004,0;2.4272,-6.6353,0;-2.5226,-8.4385,0;-2.1789,-6.4682,0;-3.3359,-7.2815,0;.8718,-1.4993,0;.1482,-9.2091,0;-.4338,1.2576,0;2.6011,-1.0053,0;1.1074,-8.0567,0;-1.3342,-8.9516,0;5.1953,-5.3449,0;.8707,2.0185,0;4.2328,-6.5013,0;-.4326,-.2506,0;3.9121,-.2597,0;-.8869,-6.3879,0;3.1978,-3.68,0;.3222,-5.1746,0;.5832,-4.4545,0;1.8313,-5.9397,0;4.6108,-3.2345,0;5.379,-3.8748,0;5.315,-3.1705,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;3.2416,-7.4013,0;2.303,-7.7464,0;2.9449,-8.0431,0;.4401,-2.7498,0;
Duplicates	CHEMBL5193680_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193680_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193680_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193680_s0.sdf