CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188413_s0_p7_t0 (2530390)

Formula C₂₅H₂₁N₂O₄

MW 413.45

InChIKey OZIYMFFXZNGZRQ-PTQWRNMBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 3.37038

PSA 88.35

MR 117.885

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 199.47258

PM7_Total_Energy_ev -4895.85332

PM7_Electronic_Energy_ev -42244.05526

PM7_Dipole_Debye 14.45623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.028

PM7_LUMO_Energy_ev -4.983

PM7_COSMO_Area_square_ang 421.47

PM7_COSMO_Volue_cubic_ang 491.68

PM7_Electron_Affinity_ev 4.983

PM7_Ionization_Energy_ev 11.028

PM7_Energy_Gap_ev 6.045

PM7_Global_Hardness_ev 3.0225

PM7_Global_Softness_ev 0.3308519437551696

PM7_Chemical_Potential_ev -8.0055

PM7_Electronigativity_ev 8.0055

PM7_Back_Donation_Energy_ev -0.755625

PM7_Electrophilicity_ev 10.601824689826303

OPENEYE_Name [(4~{R})-3-cyano-4-(3,5-dimethoxy-4-prop-2-ynoxy-phenyl)-4~{H}-benzo[h]chromen-2-yl]ammonium

SMILES C#CCOc1c(cc(cc1OC)C2c3ccc4ccccc4c3OC(=C2C#N)[NH3+])OC

Canonical_SMILES C#CCOc1c(OC)cc(cc1OC)[C@@H]1c2ccc3c(c2OC(=C1C#N)[NH3+])cccc3

InChI 1/C25H20N2O4/c1-4-11-30-24-20(28-2)12-16(13-21(24)29-3)22-18-10-9-15-7-5-6-8-17(15)23(18)31-25(27)19(22)14-26/h1,5-10,12-13,22H,11,27H2,2-3H3/p+1/fC25H21N2O4/h27H/q+1

InChI_3D 1S/C25H20N2O4/c1-4-11-30-24-20(28-2)12-16(13-21(24)29-3)22-18-10-9-15-7-5-6-8-17(15)23(18)31-25(27)19(22)14-26/h1,5-10,12-13,22H,11,27H2,2-3H3/p+1/t22-/m1/s1

AuxInfo 1/1/N:1,23,24,2,4,5,6,7,8,9,25,10,11,3,12,15,13,14,20,17,18,22,16,19,21,26,27,29,30,31,28/E:(2,3)(12,13)(20,21)(28,29)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d4;s4;s5;;d8;;;d6s8;d7s12;s9;d10s11;s13d14;s10;d11;d17s18;s3;d20;s14s15s20;;;s2;t3;s21;s16s21;s17s23;s18s24;s19s25;s1;s4;s5;s6;s7;s8;s9;s10;s11;s22;s23;s23;s23;s24;s24;s24;s25;s25;s27;s27;s27;/rC:11.309,.5367,0;10.5445,1.1814,0;6.0414,-.0312,0;;.4981,-.8737,0;.5098,.866,0;1.5058,-.8814,0;2.0203,1.7335,0;3.0288,1.7326,0;6.9468,.8011,0;6.3574,2.4329,0;1.5098,.8605,0;2.0078,-.0133,0;3.5288,.8513,0;6.1842,1.4479,0;3.0202,-.024,0;7.8923,1.1426,0;7.3028,2.7744,0;8.075,2.1309,0;5.0414,-.0275,0;4.5328,-.9029,0;4.5383,.8534,0;8.4759,-.4882,0;8.4155,4.1018,0;9.78,1.826,0;7.0414,-.0349,0;5.0292,-1.771,0;3.5212,-.8973,0;8.6548,.4957,0;7.4759,3.7593,0;9.0156,2.4707,0;11.6912,.2144,0;-.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;6.8581,.309,0;5.9747,2.7546,0;4.4516,1.3458,0;7.984,-.3987,0;8.9678,-.5777,0;8.3864,-.9801,0;8.5867,3.632,0;8.2442,4.5715,0;8.8852,4.273,0;10.1024,2.2083,0;9.4577,1.4438,0;5.4633,-1.5228,0;4.5952,-2.0192,0;5.2774,-2.205,0;

Duplicates CHEMBL5188413_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188413_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188413_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188413_s0_p7_t0.sdf

Formula	C₂₅H₂₁N₂O₄
MW	413.45
InChIKey	OZIYMFFXZNGZRQ-PTQWRNMBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	3.37038
PSA	88.35
MR	117.885
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	199.47258
PM7_Total_Energy_ev	-4895.85332
PM7_Electronic_Energy_ev	-42244.05526
PM7_Dipole_Debye	14.45623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.028
PM7_LUMO_Energy_ev	-4.983
PM7_COSMO_Area_square_ang	421.47
PM7_COSMO_Volue_cubic_ang	491.68
PM7_Electron_Affinity_ev	4.983
PM7_Ionization_Energy_ev	11.028
PM7_Energy_Gap_ev	6.045
PM7_Global_Hardness_ev	3.0225
PM7_Global_Softness_ev	0.3308519437551696
PM7_Chemical_Potential_ev	-8.0055
PM7_Electronigativity_ev	8.0055
PM7_Back_Donation_Energy_ev	-0.755625
PM7_Electrophilicity_ev	10.601824689826303
OPENEYE_Name	[(4~{R})-3-cyano-4-(3,5-dimethoxy-4-prop-2-ynoxy-phenyl)-4~{H}-benzo[h]chromen-2-yl]ammonium
SMILES	C#CCOc1c(cc(cc1OC)C2c3ccc4ccccc4c3OC(=C2C#N)[NH3+])OC
Canonical_SMILES	C#CCOc1c(OC)cc(cc1OC)[C@@H]1c2ccc3c(c2OC(=C1C#N)[NH3+])cccc3
InChI	1/C25H20N2O4/c1-4-11-30-24-20(28-2)12-16(13-21(24)29-3)22-18-10-9-15-7-5-6-8-17(15)23(18)31-25(27)19(22)14-26/h1,5-10,12-13,22H,11,27H2,2-3H3/p+1/fC25H21N2O4/h27H/q+1
InChI_3D	1S/C25H20N2O4/c1-4-11-30-24-20(28-2)12-16(13-21(24)29-3)22-18-10-9-15-7-5-6-8-17(15)23(18)31-25(27)19(22)14-26/h1,5-10,12-13,22H,11,27H2,2-3H3/p+1/t22-/m1/s1
AuxInfo	1/1/N:1,23,24,2,4,5,6,7,8,9,25,10,11,3,12,15,13,14,20,17,18,22,16,19,21,26,27,29,30,31,28/E:(2,3)(12,13)(20,21)(28,29)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d4;s4;s5;;d8;;;d6s8;d7s12;s9;d10s11;s13d14;s10;d11;d17s18;s3;d20;s14s15s20;;;s2;t3;s21;s16s21;s17s23;s18s24;s19s25;s1;s4;s5;s6;s7;s8;s9;s10;s11;s22;s23;s23;s23;s24;s24;s24;s25;s25;s27;s27;s27;/rC:11.309,.5367,0;10.5445,1.1814,0;6.0414,-.0312,0;;.4981,-.8737,0;.5098,.866,0;1.5058,-.8814,0;2.0203,1.7335,0;3.0288,1.7326,0;6.9468,.8011,0;6.3574,2.4329,0;1.5098,.8605,0;2.0078,-.0133,0;3.5288,.8513,0;6.1842,1.4479,0;3.0202,-.024,0;7.8923,1.1426,0;7.3028,2.7744,0;8.075,2.1309,0;5.0414,-.0275,0;4.5328,-.9029,0;4.5383,.8534,0;8.4759,-.4882,0;8.4155,4.1018,0;9.78,1.826,0;7.0414,-.0349,0;5.0292,-1.771,0;3.5212,-.8973,0;8.6548,.4957,0;7.4759,3.7593,0;9.0156,2.4707,0;11.6912,.2144,0;-.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;6.8581,.309,0;5.9747,2.7546,0;4.4516,1.3458,0;7.984,-.3987,0;8.9678,-.5777,0;8.3864,-.9801,0;8.5867,3.632,0;8.2442,4.5715,0;8.8852,4.273,0;10.1024,2.2083,0;9.4577,1.4438,0;5.4633,-1.5228,0;4.5952,-2.0192,0;5.2774,-2.205,0;
Duplicates	CHEMBL5188413_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188413_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188413_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188413_s0_p7_t0.sdf