CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194812_m1 (2537449)

Formula C₂₈H₂₁N₂O₃

MW 433.49

InChIKey MHTUDQSRJWBSGP-SFHNYURQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.26

logP 5.7857

PSA 60.3

MR 131.404

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.74286

PM7_Total_Energy_ev -4972.73896

PM7_Electronic_Energy_ev -46248.61076

PM7_Dipole_Debye 11.16063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.569

PM7_LUMO_Energy_ev -4.624

PM7_COSMO_Area_square_ang 392.13

PM7_COSMO_Volue_cubic_ang 517.33

PM7_Electron_Affinity_ev 4.624

PM7_Ionization_Energy_ev 11.569

PM7_Energy_Gap_ev 6.945

PM7_Global_Hardness_ev 3.4725

PM7_Global_Softness_ev 0.28797696184305255

PM7_Chemical_Potential_ev -8.0965

PM7_Electronigativity_ev 8.0965

PM7_Back_Donation_Energy_ev -0.868125

PM7_Electrophilicity_ev 9.43892185025198

OPENEYE_Name 7-hydroxy-4-[[3-(2-naphthylmethyl)benzimidazol-1-ium-1-yl]methyl]chromen-2-one

SMILES c1ccc2cc(ccc2c1)Cn3c[n+](c4c3cccc4)Cc5c6ccc(cc6oc(=O)c5)O

Canonical_SMILES Oc1ccc2c(c1)oc(=O)cc2Cn1cn(c2c1cccc2)Cc1ccc2c(c1)cccc2

InChI 1/C28H20N2O3/c31-23-11-12-24-22(14-28(32)33-27(24)15-23)17-30-18-29(25-7-3-4-8-26(25)30)16-19-9-10-20-5-1-2-6-21(20)13-19/h1-15,18H,16-17H2/p+1/fC28H21N2O3/h31H/q+1

InChI_3D 1S/C28H21N2O3/c31-23-11-12-24-22(14-28(32)33-27(24)15-23)17-30-18-29(25-7-3-4-8-26(25)30)16-19-9-10-20-5-1-2-6-21(20)13-19/h1-15,18,31H,16-17H2

AuxInfo 1/1/N:1,2,3,4,5,6,10,11,9,7,12,8,13,24,14,27,28,15,19,16,17,25,23,18,20,21,22,26,29,30,33,31,32/F:m/CRV:30+1,31-1/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;d7;s3;s4;d8;;;;d5s7;d6s13s16;s8;s9d13;d10;d11s20;s14d18;s12d14;;s18d24;s24;s19;s25;s15s20s27;d15s21s28;d26;s22s26;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s27;s27;s28;s28;s33;/rC:5.2197,5.2858,0;5.8924,4.5382,0;;0,-1.0058,0;4.2416,5.0752,0;5.587,3.5802,0;2.9505,3.9149,0;4.9617,-2.6852,0;2.6382,2.9598,0;.868,.5079,0;.868,-1.5037,0;5.9416,-2.8878,0;4.2978,2.4216,0;5.5885,-4.5967,0;3.2858,-.5036,0;3.9285,4.1238,0;4.6021,3.3771,0;4.2916,-3.4275,0;3.3119,2.2131,0;1.736,0,0;1.736,-1.0071,0;4.604,-4.3847,0;6.2549,-3.8434,0;2.6374,-3.9674,0;3.3117,-3.2205,0;2.9499,-4.9247,0;3.0029,1.262,0;3.0028,-2.2695,0;2.6938,.311,0;2.6938,-1.3184,0;2.2811,-5.6681,0;3.9368,-5.1352,0;7.2342,-4.0457,0;5.3737,5.7615,0;6.3813,4.6434,0;-.4337,.2487,0;-.4327,-1.2564,0;3.9073,5.447,0;5.9214,3.2085,0;2.6161,4.2866,0;4.8061,-2.21,0;2.1491,2.8561,0;.868,1.0079,0;.8677,-2.0037,0;6.2746,-2.5148,0;4.6332,2.0508,0;5.7444,-5.0717,0;3.7858,-.5036,0;2.1483,-3.8635,0;3.4784,1.1075,0;2.5273,1.4166,0;2.5272,-2.424,0;3.4783,-2.115,0;7.5667,-3.6723,0;

Duplicates CHEMBL5194812_m1;CHEMBL5222288

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194812_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194812_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194812_m1.sdf

Formula	C₂₈H₂₁N₂O₃
MW	433.49
InChIKey	MHTUDQSRJWBSGP-SFHNYURQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.26
logP	5.7857
PSA	60.3
MR	131.404
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.74286
PM7_Total_Energy_ev	-4972.73896
PM7_Electronic_Energy_ev	-46248.61076
PM7_Dipole_Debye	11.16063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.569
PM7_LUMO_Energy_ev	-4.624
PM7_COSMO_Area_square_ang	392.13
PM7_COSMO_Volue_cubic_ang	517.33
PM7_Electron_Affinity_ev	4.624
PM7_Ionization_Energy_ev	11.569
PM7_Energy_Gap_ev	6.945
PM7_Global_Hardness_ev	3.4725
PM7_Global_Softness_ev	0.28797696184305255
PM7_Chemical_Potential_ev	-8.0965
PM7_Electronigativity_ev	8.0965
PM7_Back_Donation_Energy_ev	-0.868125
PM7_Electrophilicity_ev	9.43892185025198
OPENEYE_Name	7-hydroxy-4-[[3-(2-naphthylmethyl)benzimidazol-1-ium-1-yl]methyl]chromen-2-one
SMILES	c1ccc2cc(ccc2c1)Cn3c[n+](c4c3cccc4)Cc5c6ccc(cc6oc(=O)c5)O
Canonical_SMILES	Oc1ccc2c(c1)oc(=O)cc2Cn1cn(c2c1cccc2)Cc1ccc2c(c1)cccc2
InChI	1/C28H20N2O3/c31-23-11-12-24-22(14-28(32)33-27(24)15-23)17-30-18-29(25-7-3-4-8-26(25)30)16-19-9-10-20-5-1-2-6-21(20)13-19/h1-15,18H,16-17H2/p+1/fC28H21N2O3/h31H/q+1
InChI_3D	1S/C28H21N2O3/c31-23-11-12-24-22(14-28(32)33-27(24)15-23)17-30-18-29(25-7-3-4-8-26(25)30)16-19-9-10-20-5-1-2-6-21(20)13-19/h1-15,18,31H,16-17H2
AuxInfo	1/1/N:1,2,3,4,5,6,10,11,9,7,12,8,13,24,14,27,28,15,19,16,17,25,23,18,20,21,22,26,29,30,33,31,32/F:m/CRV:30+1,31-1/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;d7;s3;s4;d8;;;;d5s7;d6s13s16;s8;s9d13;d10;d11s20;s14d18;s12d14;;s18d24;s24;s19;s25;s15s20s27;d15s21s28;d26;s22s26;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s27;s27;s28;s28;s33;/rC:5.2197,5.2858,0;5.8924,4.5382,0;;0,-1.0058,0;4.2416,5.0752,0;5.587,3.5802,0;2.9505,3.9149,0;4.9617,-2.6852,0;2.6382,2.9598,0;.868,.5079,0;.868,-1.5037,0;5.9416,-2.8878,0;4.2978,2.4216,0;5.5885,-4.5967,0;3.2858,-.5036,0;3.9285,4.1238,0;4.6021,3.3771,0;4.2916,-3.4275,0;3.3119,2.2131,0;1.736,0,0;1.736,-1.0071,0;4.604,-4.3847,0;6.2549,-3.8434,0;2.6374,-3.9674,0;3.3117,-3.2205,0;2.9499,-4.9247,0;3.0029,1.262,0;3.0028,-2.2695,0;2.6938,.311,0;2.6938,-1.3184,0;2.2811,-5.6681,0;3.9368,-5.1352,0;7.2342,-4.0457,0;5.3737,5.7615,0;6.3813,4.6434,0;-.4337,.2487,0;-.4327,-1.2564,0;3.9073,5.447,0;5.9214,3.2085,0;2.6161,4.2866,0;4.8061,-2.21,0;2.1491,2.8561,0;.868,1.0079,0;.8677,-2.0037,0;6.2746,-2.5148,0;4.6332,2.0508,0;5.7444,-5.0717,0;3.7858,-.5036,0;2.1483,-3.8635,0;3.4784,1.1075,0;2.5273,1.4166,0;2.5272,-2.424,0;3.4783,-2.115,0;7.5667,-3.6723,0;
Duplicates	CHEMBL5194812_m1;CHEMBL5222288
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194812_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194812_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194812_m1.sdf