CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188227 (2530185)

Formula C₁₈H₁₇FN₂O₂S

MW 344.4

InChIKey QMCGITMXXRYHST-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 4.1152

PSA 61.55

MR 95.1147

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.35461

PM7_Total_Energy_ev -4045.03303

PM7_Electronic_Energy_ev -29695.7334

PM7_Dipole_Debye 5.09107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.374

PM7_LUMO_Energy_ev -0.835

PM7_COSMO_Area_square_ang 332.37

PM7_COSMO_Volue_cubic_ang 384.87

PM7_Electron_Affinity_ev 0.835

PM7_Ionization_Energy_ev 8.374

PM7_Energy_Gap_ev 7.539

PM7_Global_Hardness_ev 3.7695

PM7_Global_Softness_ev 0.26528717336516777

PM7_Chemical_Potential_ev -4.6045

PM7_Electronigativity_ev 4.6045

PM7_Back_Donation_Energy_ev -0.942375

PM7_Electrophilicity_ev 2.8122324247247645

OPENEYE_Name (3~{S})-3-(4-fluorophenyl)sulfonyl-2,4,5,6-tetrahydro-1~{H}-azepino[4,5-b]indole

SMILES c1ccc2c(c1)c3c([nH]2)CCN(CC3)S(=O)(=O)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)S(=O)(=O)N1CCc2c(CC1)c1c([nH]2)cccc1

InChI 1/C18H17FN2O2S/c19-13-5-7-14(8-6-13)24(22,23)21-11-9-16-15-3-1-2-4-17(15)20-18(16)10-12-21/h1-8,20H,9-12H2

InChI_3D 1S/C18H17FN2O2S/c19-13-5-7-14(8-6-13)24(22,23)21-11-9-16-15-3-1-2-4-17(15)20-18(16)10-12-21/h1-8,20H,9-12H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,15,16,17,18,12,13,9,10,11,14,23,19,20,21,22,24/E:(5,6)(7,8)(22,23)/CRV:24.6/rA:41cCCCCCCCCCCCCCCCCCCNNOOFSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s9;d4s9;s5d6;s7d8;d10;s10;s14;s15;s16;s11s14;s17s18;;;s12;s13s20d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:-1.8271,9.3034,0;-1.0181,9.8911,0;-1.7226,8.3088,0;-.1045,9.4844,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.809,7.9021,0;-.5,6.951,0;0,8.4899,0;;0,2.0104,0;.5,6.951,0;-1.1235,6.1692,0;1.1235,6.1692,0;-.901,5.1943,0;.901,5.1943,0;.809,7.9021,0;0,4.7604,0;-1,3.0104,0;1,3.0104,0;0,-1,0;0,3.0104,0;-2.2839,9.5067,0;-1.0703,10.3884,0;-2.1271,8.0149,0;.3,9.7783,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.574,5.9523,0;-1.4352,6.5601,0;1.4352,6.5601,0;1.574,5.9523,0;-1.0122,4.7068,0;-1.401,5.1943,0;1.401,5.1943,0;1.0122,4.7068,0;1.2845,8.0566,0;

Duplicates CHEMBL5188227

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188227.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188227.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188227.sdf

Formula	C₁₈H₁₇FN₂O₂S
MW	344.4
InChIKey	QMCGITMXXRYHST-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	4.1152
PSA	61.55
MR	95.1147
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.35461
PM7_Total_Energy_ev	-4045.03303
PM7_Electronic_Energy_ev	-29695.7334
PM7_Dipole_Debye	5.09107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.374
PM7_LUMO_Energy_ev	-0.835
PM7_COSMO_Area_square_ang	332.37
PM7_COSMO_Volue_cubic_ang	384.87
PM7_Electron_Affinity_ev	0.835
PM7_Ionization_Energy_ev	8.374
PM7_Energy_Gap_ev	7.539
PM7_Global_Hardness_ev	3.7695
PM7_Global_Softness_ev	0.26528717336516777
PM7_Chemical_Potential_ev	-4.6045
PM7_Electronigativity_ev	4.6045
PM7_Back_Donation_Energy_ev	-0.942375
PM7_Electrophilicity_ev	2.8122324247247645
OPENEYE_Name	(3~{S})-3-(4-fluorophenyl)sulfonyl-2,4,5,6-tetrahydro-1~{H}-azepino[4,5-b]indole
SMILES	c1ccc2c(c1)c3c([nH]2)CCN(CC3)S(=O)(=O)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)S(=O)(=O)N1CCc2c(CC1)c1c([nH]2)cccc1
InChI	1/C18H17FN2O2S/c19-13-5-7-14(8-6-13)24(22,23)21-11-9-16-15-3-1-2-4-17(15)20-18(16)10-12-21/h1-8,20H,9-12H2
InChI_3D	1S/C18H17FN2O2S/c19-13-5-7-14(8-6-13)24(22,23)21-11-9-16-15-3-1-2-4-17(15)20-18(16)10-12-21/h1-8,20H,9-12H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,15,16,17,18,12,13,9,10,11,14,23,19,20,21,22,24/E:(5,6)(7,8)(22,23)/CRV:24.6/rA:41cCCCCCCCCCCCCCCCCCCNNOOFSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s9;d4s9;s5d6;s7d8;d10;s10;s14;s15;s16;s11s14;s17s18;;;s12;s13s20d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:-1.8271,9.3034,0;-1.0181,9.8911,0;-1.7226,8.3088,0;-.1045,9.4844,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.809,7.9021,0;-.5,6.951,0;0,8.4899,0;;0,2.0104,0;.5,6.951,0;-1.1235,6.1692,0;1.1235,6.1692,0;-.901,5.1943,0;.901,5.1943,0;.809,7.9021,0;0,4.7604,0;-1,3.0104,0;1,3.0104,0;0,-1,0;0,3.0104,0;-2.2839,9.5067,0;-1.0703,10.3884,0;-2.1271,8.0149,0;.3,9.7783,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.574,5.9523,0;-1.4352,6.5601,0;1.4352,6.5601,0;1.574,5.9523,0;-1.0122,4.7068,0;-1.401,5.1943,0;1.401,5.1943,0;1.0122,4.7068,0;1.2845,8.0566,0;
Duplicates	CHEMBL5188227
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188227.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188227.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188227.sdf