CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198730_s0_p7_t0 (2541658)

Formula C₂₃H₂₀BrN₂O₃

MW 452.33

InChIKey JAJUUYKASQFAHS-MRBKIFHONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.26

logP 4.51098

PSA 79.12

MR 116.124

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.9803

PM7_Total_Energy_ev -4565.82045

PM7_Electronic_Energy_ev -38769.63194

PM7_Dipole_Debye 17.54981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.58

PM7_LUMO_Energy_ev -5.095

PM7_COSMO_Area_square_ang 404.17

PM7_COSMO_Volue_cubic_ang 479.45

PM7_Electron_Affinity_ev 5.095

PM7_Ionization_Energy_ev 11.58

PM7_Energy_Gap_ev 6.485

PM7_Global_Hardness_ev 3.2425

PM7_Global_Softness_ev 0.3084040092521203

PM7_Chemical_Potential_ev -8.3375

PM7_Electronigativity_ev 8.3375

PM7_Back_Donation_Energy_ev -0.810625

PM7_Electrophilicity_ev 10.71918369313801

OPENEYE_Name [(4~{R})-4-(3-bromo-4-ethoxy-5-methoxy-phenyl)-3-cyano-4~{H}-benzo[h]chromen-2-yl]ammonium

SMILES C(#N)C1=C(Oc2c3ccccc3ccc2C1c4cc(c(c(c4)Br)OCC)OC)[NH3+]

Canonical_SMILES CCOc1c(Br)cc(cc1OC)[C@H]1C(=C([NH3+])Oc2c1ccc1c2cccc1)C#N

InChI 1/C23H19BrN2O3/c1-3-28-22-18(24)10-14(11-19(22)27-2)20-16-9-8-13-6-4-5-7-15(13)21(16)29-23(26)17(20)12-25/h4-11,20H,3,26H2,1-2H3/p+1/fC23H20BrN2O3/h26H/q+1

InChI_3D 1S/C23H19BrN2O3/c1-3-28-22-18(24)10-14(11-19(22)27-2)20-16-9-8-13-6-4-5-7-15(13)21(16)29-23(26)17(20)12-25/h4-11,20H,3,26H2,1-2H3/p+1/t20-/m1/s1

AuxInfo 1/1/N:21,22,23,2,3,4,5,6,7,9,8,1,10,13,11,12,18,17,15,20,14,16,19,29,24,25,27,28,26/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOBrHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d6;;;d4s6;d5s10;s7;d8s9;s11d12;s8;d15;d9s16;s1;d18;s12s13s18;;;s21;t1;s19;s14s19;s15s22;s16s23;s17;s2;s3;s4;s5;s6;s7;s8;s9;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;s25;s25;/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;6.9497,.8044,0;6.3626,2.4372,0;1.5098,.8605,0;2.0078,-.0133,0;3.5288,.8513,0;6.1842,1.4479,0;3.0202,-.024,0;7.8917,1.14,0;8.0701,2.1293,0;7.3064,2.7829,0;5.0414,-.0275,0;4.5328,-.9029,0;4.5383,.8534,0;9.3728,4.4321,0;9.5958,.8302,0;9.1924,3.4485,0;7.7914,-.0377,0;5.0292,-1.771,0;3.5212,-.8973,0;8.6543,.4932,0;9.0121,2.4649,0;7.4839,3.767,0;-.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;6.8609,.3123,0;5.9799,2.7589,0;4.4516,1.3458,0;8.881,4.5222,0;9.8646,4.3419,0;9.463,4.9239,0;9.4273,1.3009,0;9.7643,.3594,0;10.0665,.9987,0;9.6842,3.3583,0;8.7006,3.5386,0;5.4633,-1.5228,0;4.5952,-2.0192,0;5.2774,-2.205,0;

Duplicates CHEMBL5198730_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198730_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198730_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198730_s0_p7_t0.sdf

Formula	C₂₃H₂₀BrN₂O₃
MW	452.33
InChIKey	JAJUUYKASQFAHS-MRBKIFHONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.26
logP	4.51098
PSA	79.12
MR	116.124
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.9803
PM7_Total_Energy_ev	-4565.82045
PM7_Electronic_Energy_ev	-38769.63194
PM7_Dipole_Debye	17.54981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.58
PM7_LUMO_Energy_ev	-5.095
PM7_COSMO_Area_square_ang	404.17
PM7_COSMO_Volue_cubic_ang	479.45
PM7_Electron_Affinity_ev	5.095
PM7_Ionization_Energy_ev	11.58
PM7_Energy_Gap_ev	6.485
PM7_Global_Hardness_ev	3.2425
PM7_Global_Softness_ev	0.3084040092521203
PM7_Chemical_Potential_ev	-8.3375
PM7_Electronigativity_ev	8.3375
PM7_Back_Donation_Energy_ev	-0.810625
PM7_Electrophilicity_ev	10.71918369313801
OPENEYE_Name	[(4~{R})-4-(3-bromo-4-ethoxy-5-methoxy-phenyl)-3-cyano-4~{H}-benzo[h]chromen-2-yl]ammonium
SMILES	C(#N)C1=C(Oc2c3ccccc3ccc2C1c4cc(c(c(c4)Br)OCC)OC)[NH3+]
Canonical_SMILES	CCOc1c(Br)cc(cc1OC)[C@H]1C(=C([NH3+])Oc2c1ccc1c2cccc1)C#N
InChI	1/C23H19BrN2O3/c1-3-28-22-18(24)10-14(11-19(22)27-2)20-16-9-8-13-6-4-5-7-15(13)21(16)29-23(26)17(20)12-25/h4-11,20H,3,26H2,1-2H3/p+1/fC23H20BrN2O3/h26H/q+1
InChI_3D	1S/C23H19BrN2O3/c1-3-28-22-18(24)10-14(11-19(22)27-2)20-16-9-8-13-6-4-5-7-15(13)21(16)29-23(26)17(20)12-25/h4-11,20H,3,26H2,1-2H3/p+1/t20-/m1/s1
AuxInfo	1/1/N:21,22,23,2,3,4,5,6,7,9,8,1,10,13,11,12,18,17,15,20,14,16,19,29,24,25,27,28,26/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOBrHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d6;;;d4s6;d5s10;s7;d8s9;s11d12;s8;d15;d9s16;s1;d18;s12s13s18;;;s21;t1;s19;s14s19;s15s22;s16s23;s17;s2;s3;s4;s5;s6;s7;s8;s9;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;s25;s25;/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;6.9497,.8044,0;6.3626,2.4372,0;1.5098,.8605,0;2.0078,-.0133,0;3.5288,.8513,0;6.1842,1.4479,0;3.0202,-.024,0;7.8917,1.14,0;8.0701,2.1293,0;7.3064,2.7829,0;5.0414,-.0275,0;4.5328,-.9029,0;4.5383,.8534,0;9.3728,4.4321,0;9.5958,.8302,0;9.1924,3.4485,0;7.7914,-.0377,0;5.0292,-1.771,0;3.5212,-.8973,0;8.6543,.4932,0;9.0121,2.4649,0;7.4839,3.767,0;-.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;6.8609,.3123,0;5.9799,2.7589,0;4.4516,1.3458,0;8.881,4.5222,0;9.8646,4.3419,0;9.463,4.9239,0;9.4273,1.3009,0;9.7643,.3594,0;10.0665,.9987,0;9.6842,3.3583,0;8.7006,3.5386,0;5.4633,-1.5228,0;4.5952,-2.0192,0;5.2774,-2.205,0;
Duplicates	CHEMBL5198730_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198730_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198730_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198730_s0_p7_t0.sdf