CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198083_s0_p7_t0 (2540997)

Formula C₂₅H₂₃N₂O₄

MW 415.47

InChIKey LOSDQHCJIMFLOV-YMXHFDCONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

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 4.86

logP 3.92318

PSA 88.35

MR 119.249

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.76268

PM7_Total_Energy_ev -4923.81176

PM7_Electronic_Energy_ev -43196.55569

PM7_Dipole_Debye 15.45276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.322

PM7_LUMO_Energy_ev -5.02

PM7_COSMO_Area_square_ang 423.8

PM7_COSMO_Volue_cubic_ang 511.48

PM7_Electron_Affinity_ev 5.02

PM7_Ionization_Energy_ev 11.322

PM7_Energy_Gap_ev 6.302

PM7_Global_Hardness_ev 3.151

PM7_Global_Softness_ev 0.317359568390987

PM7_Chemical_Potential_ev -8.171

PM7_Electronigativity_ev 8.171

PM7_Back_Donation_Energy_ev -0.78775

PM7_Electrophilicity_ev 10.594294033640114

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

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

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

InChI 1/C25H22N2O4/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/h4-10,12-13,22H,1,11,27H2,2-3H3/p+1/fC25H23N2O4/h27H/q+1

InChI_3D 1S/C25H22N2O4/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/h4-10,12-13,22H,1,11,27H2,2-3H3/p+1/t22-/m1/s1

AuxInfo 1/1/N:20,23,24,21,2,3,4,5,6,7,25,8,9,1,10,13,11,12,18,15,16,22,14,17,19,26,27,29,30,31,28/E:(2,3)(12,13)(20,21)(28,29)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d6;;;d4s6;d5s10;s7;d8s9;s11d12;s8;d9;d15s16;s1;d18;;d20;s12s13s18;;;s21;t1;s19;s14s19;s15s23;s16s24;s17s25;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s27;s27;s27;/rC: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;10.3685,.197,0;10.5445,1.1814,0;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;-.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;10.7507,-.1253,0;9.8982,.0271,0;11.0148,1.3513,0;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 CHEMBL5198083_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198083_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198083_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198083_s0_p7_t0.sdf

Formula	C₂₅H₂₃N₂O₄
MW	415.47
InChIKey	LOSDQHCJIMFLOV-YMXHFDCONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
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	4.86
logP	3.92318
PSA	88.35
MR	119.249
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.76268
PM7_Total_Energy_ev	-4923.81176
PM7_Electronic_Energy_ev	-43196.55569
PM7_Dipole_Debye	15.45276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.322
PM7_LUMO_Energy_ev	-5.02
PM7_COSMO_Area_square_ang	423.8
PM7_COSMO_Volue_cubic_ang	511.48
PM7_Electron_Affinity_ev	5.02
PM7_Ionization_Energy_ev	11.322
PM7_Energy_Gap_ev	6.302
PM7_Global_Hardness_ev	3.151
PM7_Global_Softness_ev	0.317359568390987
PM7_Chemical_Potential_ev	-8.171
PM7_Electronigativity_ev	8.171
PM7_Back_Donation_Energy_ev	-0.78775
PM7_Electrophilicity_ev	10.594294033640114
OPENEYE_Name	[(4~{R})-4-(4-allyloxy-3,5-dimethoxy-phenyl)-3-cyano-4~{H}-benzo[h]chromen-2-yl]ammonium
SMILES	C(#N)C1=C(Oc2c3ccccc3ccc2C1c4cc(c(c(c4)OC)OCC=C)OC)[NH3+]
Canonical_SMILES	C=CCOc1c(OC)cc(cc1OC)[C@@H]1c2ccc3c(c2OC(=C1C#N)[NH3+])cccc3
InChI	1/C25H22N2O4/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/h4-10,12-13,22H,1,11,27H2,2-3H3/p+1/fC25H23N2O4/h27H/q+1
InChI_3D	1S/C25H22N2O4/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/h4-10,12-13,22H,1,11,27H2,2-3H3/p+1/t22-/m1/s1
AuxInfo	1/1/N:20,23,24,21,2,3,4,5,6,7,25,8,9,1,10,13,11,12,18,15,16,22,14,17,19,26,27,29,30,31,28/E:(2,3)(12,13)(20,21)(28,29)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d6;;;d4s6;d5s10;s7;d8s9;s11d12;s8;d9;d15s16;s1;d18;;d20;s12s13s18;;;s21;t1;s19;s14s19;s15s23;s16s24;s17s25;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s27;s27;s27;/rC: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;10.3685,.197,0;10.5445,1.1814,0;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;-.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;10.7507,-.1253,0;9.8982,.0271,0;11.0148,1.3513,0;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	CHEMBL5198083_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198083_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198083_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198083_s0_p7_t0.sdf