CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188662_s0_p7_t0 (2530652)

Formula C₂₂H₁₉N₂O₂

MW 343.4

InChIKey JXHGDGRUSQPSFC-UYPBDBNCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 3.65818

PSA 69.89

MR 102.091

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 198.94928

PM7_Total_Energy_ev -3912.49342

PM7_Electronic_Energy_ev -31611.61723

PM7_Dipole_Debye 11.53386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.206

PM7_LUMO_Energy_ev -4.958

PM7_COSMO_Area_square_ang 361.95

PM7_COSMO_Volue_cubic_ang 414.62

PM7_Electron_Affinity_ev 4.958

PM7_Ionization_Energy_ev 11.206

PM7_Energy_Gap_ev 6.248

PM7_Global_Hardness_ev 3.124

PM7_Global_Softness_ev 0.3201024327784891

PM7_Chemical_Potential_ev -8.082

PM7_Electronigativity_ev 8.082

PM7_Back_Donation_Energy_ev -0.781

PM7_Electrophilicity_ev 10.454341229193341

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

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

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

InChI 1/C22H18N2O2/c1-13-11-15(8-10-19(13)25-2)20-17-9-7-14-5-3-4-6-16(14)21(17)26-22(24)18(20)12-23/h3-11,20H,24H2,1-2H3/p+1/fC22H19N2O2/h24H/q+1

InChI_3D 1S/C22H18N2O2/c1-13-11-15(8-10-19(13)25-2)20-17-9-7-14-5-3-4-6-16(14)21(17)26-22(24)18(20)12-23/h3-11,20H,24H2,1-2H3/p+1/t20-/m0/s1

AuxInfo 1/1/N:21,22,2,3,4,5,6,8,7,9,10,1,15,11,13,12,14,18,17,20,16,19,23,24,26,25/F:m/rA:45cCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d6;;d8;;d4s6;d5s11;s8d10;s7;s10;s12d14;s9d15;s1;d18;s13s14s18;s15;;t1;s19;s16s19;s17s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s21;s21;s22;s22;s22;s24;s24;s24;/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;6.2415,.5463,0;7.1869,.8878,0;5.652,2.1781,0;1.5098,.8605,0;2.0078,-.0133,0;5.4788,1.1931,0;3.5288,.8513,0;6.5974,2.5196,0;3.0202,-.024,0;7.3696,1.8761,0;5.0414,-.0275,0;4.5328,-.9029,0;4.5383,.8534,0;6.7706,3.5045,0;9.0746,1.5712,0;7.7914,-.0377,0;5.0292,-1.771,0;3.5212,-.8973,0;8.3102,2.2159,0;-.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;6.1527,.0542,0;7.5682,.5643,0;5.2693,2.4998,0;4.4516,1.3458,0;7.263,3.4179,0;6.2781,3.591,0;6.8571,3.9969,0;8.7523,1.189,0;9.397,1.9535,0;9.4569,1.2489,0;5.4633,-1.5228,0;4.5952,-2.0192,0;5.2774,-2.205,0;

Duplicates CHEMBL5188662_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188662_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188662_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188662_s0_p7_t0.sdf

Formula	C₂₂H₁₉N₂O₂
MW	343.4
InChIKey	JXHGDGRUSQPSFC-UYPBDBNCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	3.65818
PSA	69.89
MR	102.091
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	198.94928
PM7_Total_Energy_ev	-3912.49342
PM7_Electronic_Energy_ev	-31611.61723
PM7_Dipole_Debye	11.53386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.206
PM7_LUMO_Energy_ev	-4.958
PM7_COSMO_Area_square_ang	361.95
PM7_COSMO_Volue_cubic_ang	414.62
PM7_Electron_Affinity_ev	4.958
PM7_Ionization_Energy_ev	11.206
PM7_Energy_Gap_ev	6.248
PM7_Global_Hardness_ev	3.124
PM7_Global_Softness_ev	0.3201024327784891
PM7_Chemical_Potential_ev	-8.082
PM7_Electronigativity_ev	8.082
PM7_Back_Donation_Energy_ev	-0.781
PM7_Electrophilicity_ev	10.454341229193341
OPENEYE_Name	[(4~{S})-3-cyano-4-(4-methoxy-3-methyl-phenyl)-4~{H}-benzo[h]chromen-2-yl]ammonium
SMILES	C(#N)C1=C(Oc2c3ccccc3ccc2C1c4ccc(c(c4)C)OC)[NH3+]
Canonical_SMILES	N#CC1=C([NH3+])Oc2c([C@@H]1c1ccc(c(c1)C)OC)ccc1c2cccc1
InChI	1/C22H18N2O2/c1-13-11-15(8-10-19(13)25-2)20-17-9-7-14-5-3-4-6-16(14)21(17)26-22(24)18(20)12-23/h3-11,20H,24H2,1-2H3/p+1/fC22H19N2O2/h24H/q+1
InChI_3D	1S/C22H18N2O2/c1-13-11-15(8-10-19(13)25-2)20-17-9-7-14-5-3-4-6-16(14)21(17)26-22(24)18(20)12-23/h3-11,20H,24H2,1-2H3/p+1/t20-/m0/s1
AuxInfo	1/1/N:21,22,2,3,4,5,6,8,7,9,10,1,15,11,13,12,14,18,17,20,16,19,23,24,26,25/F:m/rA:45cCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d6;;d8;;d4s6;d5s11;s8d10;s7;s10;s12d14;s9d15;s1;d18;s13s14s18;s15;;t1;s19;s16s19;s17s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s21;s21;s22;s22;s22;s24;s24;s24;/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;6.2415,.5463,0;7.1869,.8878,0;5.652,2.1781,0;1.5098,.8605,0;2.0078,-.0133,0;5.4788,1.1931,0;3.5288,.8513,0;6.5974,2.5196,0;3.0202,-.024,0;7.3696,1.8761,0;5.0414,-.0275,0;4.5328,-.9029,0;4.5383,.8534,0;6.7706,3.5045,0;9.0746,1.5712,0;7.7914,-.0377,0;5.0292,-1.771,0;3.5212,-.8973,0;8.3102,2.2159,0;-.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;6.1527,.0542,0;7.5682,.5643,0;5.2693,2.4998,0;4.4516,1.3458,0;7.263,3.4179,0;6.2781,3.591,0;6.8571,3.9969,0;8.7523,1.189,0;9.397,1.9535,0;9.4569,1.2489,0;5.4633,-1.5228,0;4.5952,-2.0192,0;5.2774,-2.205,0;
Duplicates	CHEMBL5188662_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188662_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188662_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188662_s0_p7_t0.sdf