CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187002_s0_p7_t0 (2528884)

Formula C₂₁H₁₆FN₂OS

MW 363.43

InChIKey XJMQALOATOUFRV-VZVQKOPXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.85

logP 4.20218

PSA 85.96

MR 102.312

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 203.40353

PM7_Total_Energy_ev -4096.27524

PM7_Electronic_Energy_ev -31579.21852

PM7_Dipole_Debye 14.0126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.501

PM7_LUMO_Energy_ev -5.134

PM7_COSMO_Area_square_ang 361.6

PM7_COSMO_Volue_cubic_ang 417.5

PM7_Electron_Affinity_ev 5.134

PM7_Ionization_Energy_ev 10.501

PM7_Energy_Gap_ev 5.367

PM7_Global_Hardness_ev 2.6835

PM7_Global_Softness_ev 0.3726476616359232

PM7_Chemical_Potential_ev -7.8175

PM7_Electronigativity_ev 7.8175

PM7_Back_Donation_Energy_ev -0.670875

PM7_Electrophilicity_ev 11.386865334451276

OPENEYE_Name [(4~{S})-3-cyano-4-(3-fluoro-4-methylsulfanyl-phenyl)-4~{H}-benzo[h]chromen-2-yl]ammonium

SMILES C(#N)C1=C(Oc2c3ccccc3ccc2C1c4ccc(c(c4)F)SC)[NH3+]

Canonical_SMILES N#CC1=C([NH3+])Oc2c([C@@H]1c1ccc(c(c1)F)SC)ccc1c2cccc1

InChI 1/C21H15FN2OS/c1-26-18-9-7-13(10-17(18)22)19-15-8-6-12-4-2-3-5-14(12)20(15)25-21(24)16(19)11-23/h2-10,19H,24H2,1H3/p+1/fC21H16FN2OS/h24H/q+1

InChI_3D 1S/C21H15FN2OS/c1-26-18-9-7-13(10-17(18)22)19-15-8-6-12-4-2-3-5-14(12)20(15)25-21(24)16(19)11-23/h2-10,19H,24H2,1H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:21,2,3,4,5,6,8,7,9,10,1,11,13,12,14,18,16,17,20,15,19,25,22,23,24,26/F:m/rA:42cCCCCCCCCCCCCCCCCCCCCCNN+OFSHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d6;;d8;;d4s6;d5s11;s8d10;s7;s12d14;s10;s9d16;s1;d18;s13s14s18;;t1;s19;s15s19;s16;s17s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s21;s21;s23;s23;s23;/rC:6.7914,-.034,0;;.4981,-.8737,0;.5098,.866,0;1.5058,-.8814,0;2.0203,1.7335,0;3.0288,1.7326,0;6.3574,2.4329,0;7.3028,2.7744,0;6.9468,.8011,0;1.5098,.8605,0;2.0078,-.0133,0;6.1842,1.4479,0;3.5288,.8513,0;3.0202,-.024,0;7.8923,1.1426,0;8.075,2.1309,0;5.0414,-.0275,0;4.5328,-.9029,0;4.5383,.8534,0;9.78,1.826,0;7.7914,-.0377,0;5.0292,-1.771,0;3.5212,-.8973,0;8.6548,.4957,0;9.0156,2.4707,0;-.5,.0035,0;.2453,-1.3051,0;.2628,1.3007,0;1.754,-1.3155,0;1.7717,2.1673,0;3.2806,2.1646,0;5.9747,2.7546,0;7.3894,3.2668,0;6.8581,.309,0;4.4516,1.3458,0;9.4577,1.4438,0;10.1024,2.2083,0;10.1623,1.5037,0;5.4633,-1.5228,0;4.5952,-2.0192,0;5.2774,-2.205,0;

Duplicates CHEMBL5187002_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187002_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187002_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187002_s0_p7_t0.sdf

Formula	C₂₁H₁₆FN₂OS
MW	363.43
InChIKey	XJMQALOATOUFRV-VZVQKOPXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.85
logP	4.20218
PSA	85.96
MR	102.312
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	203.40353
PM7_Total_Energy_ev	-4096.27524
PM7_Electronic_Energy_ev	-31579.21852
PM7_Dipole_Debye	14.0126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.501
PM7_LUMO_Energy_ev	-5.134
PM7_COSMO_Area_square_ang	361.6
PM7_COSMO_Volue_cubic_ang	417.5
PM7_Electron_Affinity_ev	5.134
PM7_Ionization_Energy_ev	10.501
PM7_Energy_Gap_ev	5.367
PM7_Global_Hardness_ev	2.6835
PM7_Global_Softness_ev	0.3726476616359232
PM7_Chemical_Potential_ev	-7.8175
PM7_Electronigativity_ev	7.8175
PM7_Back_Donation_Energy_ev	-0.670875
PM7_Electrophilicity_ev	11.386865334451276
OPENEYE_Name	[(4~{S})-3-cyano-4-(3-fluoro-4-methylsulfanyl-phenyl)-4~{H}-benzo[h]chromen-2-yl]ammonium
SMILES	C(#N)C1=C(Oc2c3ccccc3ccc2C1c4ccc(c(c4)F)SC)[NH3+]
Canonical_SMILES	N#CC1=C([NH3+])Oc2c([C@@H]1c1ccc(c(c1)F)SC)ccc1c2cccc1
InChI	1/C21H15FN2OS/c1-26-18-9-7-13(10-17(18)22)19-15-8-6-12-4-2-3-5-14(12)20(15)25-21(24)16(19)11-23/h2-10,19H,24H2,1H3/p+1/fC21H16FN2OS/h24H/q+1
InChI_3D	1S/C21H15FN2OS/c1-26-18-9-7-13(10-17(18)22)19-15-8-6-12-4-2-3-5-14(12)20(15)25-21(24)16(19)11-23/h2-10,19H,24H2,1H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:21,2,3,4,5,6,8,7,9,10,1,11,13,12,14,18,16,17,20,15,19,25,22,23,24,26/F:m/rA:42cCCCCCCCCCCCCCCCCCCCCCNN+OFSHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d6;;d8;;d4s6;d5s11;s8d10;s7;s12d14;s10;s9d16;s1;d18;s13s14s18;;t1;s19;s15s19;s16;s17s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s21;s21;s23;s23;s23;/rC:6.7914,-.034,0;;.4981,-.8737,0;.5098,.866,0;1.5058,-.8814,0;2.0203,1.7335,0;3.0288,1.7326,0;6.3574,2.4329,0;7.3028,2.7744,0;6.9468,.8011,0;1.5098,.8605,0;2.0078,-.0133,0;6.1842,1.4479,0;3.5288,.8513,0;3.0202,-.024,0;7.8923,1.1426,0;8.075,2.1309,0;5.0414,-.0275,0;4.5328,-.9029,0;4.5383,.8534,0;9.78,1.826,0;7.7914,-.0377,0;5.0292,-1.771,0;3.5212,-.8973,0;8.6548,.4957,0;9.0156,2.4707,0;-.5,.0035,0;.2453,-1.3051,0;.2628,1.3007,0;1.754,-1.3155,0;1.7717,2.1673,0;3.2806,2.1646,0;5.9747,2.7546,0;7.3894,3.2668,0;6.8581,.309,0;4.4516,1.3458,0;9.4577,1.4438,0;10.1024,2.2083,0;10.1623,1.5037,0;5.4633,-1.5228,0;4.5952,-2.0192,0;5.2774,-2.205,0;
Duplicates	CHEMBL5187002_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187002_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187002_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187002_s0_p7_t0.sdf