CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111292_p0_t1 (12286)

Formula C₂₃H₂₇N₆O₃S

MW 467.56

InChIKey OBZAYJNYDSVKDP-AENIMDGINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 3.2431

PSA 135.79

MR 137.394

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.27277

PM7_Total_Energy_ev -5362.30091

PM7_Electronic_Energy_ev -52340.0857

PM7_Dipole_Debye 12.91202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.229

PM7_LUMO_Energy_ev -3.874

PM7_COSMO_Area_square_ang 408.8

PM7_COSMO_Volue_cubic_ang 556.76

PM7_Electron_Affinity_ev 3.874

PM7_Ionization_Energy_ev 11.229

PM7_Energy_Gap_ev 7.355

PM7_Global_Hardness_ev 3.6775

PM7_Global_Softness_ev 0.27192386131883073

PM7_Chemical_Potential_ev -7.5515

PM7_Electronigativity_ev 7.5515

PM7_Back_Donation_Energy_ev -0.919375

PM7_Electrophilicity_ev 7.753249796057104

OPENEYE_Name ~{N}-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]-4-(3-thienylmethyl)piperazin-4-ium-1-carboxamide

SMILES c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCNC(=O)N4CC[NH+](CC4)Cc5ccsc5

Canonical_SMILES O=C(N1CC[NH+](CC1)Cc1cscc1)NCCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1

InChI 1/C23H26N6O3S/c30-22-26-20-13-17-12-18(2-3-19(17)25-21(20)27-22)32-10-1-5-24-23(31)29-8-6-28(7-9-29)14-16-4-11-33-15-16/h2-4,11-13,15H,1,5-10,14H2,(H,24,31)(H2,25,26,27,30)/p+1/fC23H27N6O3S/h24,26-28H/q+1

InChI_3D 1S/C23H26N6O3S/c30-22-26-20-13-17-12-18(2-3-19(17)25-21(20)27-22)32-10-1-5-24-23(31)29-8-6-28(7-9-29)14-16-4-11-33-15-16/h2-4,11-13,15H,1,5-10,14H2,(H,24,31)(H2,25,26,27,30)/p+1

AuxInfo 1/1/N:21,2,1,3,22,18,19,16,17,23,6,5,4,20,7,9,8,12,10,11,13,14,15,28,24,25,26,29,27,30,31,32,33/E:(6,7)(8,9)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;d4s5;s3d7;s1s8;s4;s2d5;d11;;;;;s16;s17;s9;;s21;s21;d10s13;s11s14;s13s14;s15s16s17;s15s22;s18s19s20;d14;d15;s12s23;s6s7;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s28;s29;/rC:.8679,-.4978,0;;-7.2885,-6.435,0;2.6012,1.5124,0;.8679,1.5135,0;-7.9014,-7.225,0;-8.8153,-5.8877,0;1.7357,1.0057,0;-7.8535,-5.6081,0;1.7371,0,0;3.4726,1.0054,0;0,1.0057,0;3.4722,-.0024,0;5.0234,.501,0;-4.3229,-1.5068,0;-5.1818,-3.0093,0;-6.0535,-1.5094,0;-6.0508,-3.5144,0;-6.9225,-2.0145,0;-7.516,-4.6668,0;-2.5966,.4982,0;-3.4612,-.0043,0;-1.732,1.0007,0;2.6037,-.4989,0;4.4313,1.3165,0;4.4307,-.3142,0;-5.1875,-2.0093,0;-4.3258,-.5068,0;-6.9254,-3.0195,0;6.0234,.5007,0;-3.4554,-2.0043,0;-.8675,1.5032,0;-8.8447,-6.8918,0;.8677,-.9978,0;-.4327,-.2506,0;-6.7887,-6.4501,0;2.6005,2.0124,0;.8679,2.0135,0;-7.7605,-7.7048,0;-9.2107,-5.5816,0;-4.6898,-2.9201,0;-5.009,-3.4785,0;-6.3757,-1.127,0;-5.7325,-1.1261,0;-5.7275,-3.8958,0;-6.3696,-3.8995,0;-7.415,-2.1008,0;-7.094,-1.5448,0;-7.9867,-4.498,0;-7.0454,-4.8355,0;-2.8479,.9305,0;-2.3454,.0659,0;-3.2099,-.4366,0;-3.7124,.428,0;-1.9833,1.433,0;-1.4808,.5684,0;4.586,1.792,0;4.585,-.7898,0;-4.7595,-.2581,0;-7.4179,-2.9331,0;

Duplicates CHEMBL111292_p0_t1;CHEMBL111292_p7_t1;CHEMBL1203062_m2_p0_t1;CHEMBL1203062_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111292_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111292_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111292_p0_t1.sdf

Formula	C₂₃H₂₇N₆O₃S
MW	467.56
InChIKey	OBZAYJNYDSVKDP-AENIMDGINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	3.2431
PSA	135.79
MR	137.394
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.27277
PM7_Total_Energy_ev	-5362.30091
PM7_Electronic_Energy_ev	-52340.0857
PM7_Dipole_Debye	12.91202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.229
PM7_LUMO_Energy_ev	-3.874
PM7_COSMO_Area_square_ang	408.8
PM7_COSMO_Volue_cubic_ang	556.76
PM7_Electron_Affinity_ev	3.874
PM7_Ionization_Energy_ev	11.229
PM7_Energy_Gap_ev	7.355
PM7_Global_Hardness_ev	3.6775
PM7_Global_Softness_ev	0.27192386131883073
PM7_Chemical_Potential_ev	-7.5515
PM7_Electronigativity_ev	7.5515
PM7_Back_Donation_Energy_ev	-0.919375
PM7_Electrophilicity_ev	7.753249796057104
OPENEYE_Name	~{N}-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]-4-(3-thienylmethyl)piperazin-4-ium-1-carboxamide
SMILES	c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCNC(=O)N4CC[NH+](CC4)Cc5ccsc5
Canonical_SMILES	O=C(N1CC[NH+](CC1)Cc1cscc1)NCCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1
InChI	1/C23H26N6O3S/c30-22-26-20-13-17-12-18(2-3-19(17)25-21(20)27-22)32-10-1-5-24-23(31)29-8-6-28(7-9-29)14-16-4-11-33-15-16/h2-4,11-13,15H,1,5-10,14H2,(H,24,31)(H2,25,26,27,30)/p+1/fC23H27N6O3S/h24,26-28H/q+1
InChI_3D	1S/C23H26N6O3S/c30-22-26-20-13-17-12-18(2-3-19(17)25-21(20)27-22)32-10-1-5-24-23(31)29-8-6-28(7-9-29)14-16-4-11-33-15-16/h2-4,11-13,15H,1,5-10,14H2,(H,24,31)(H2,25,26,27,30)/p+1
AuxInfo	1/1/N:21,2,1,3,22,18,19,16,17,23,6,5,4,20,7,9,8,12,10,11,13,14,15,28,24,25,26,29,27,30,31,32,33/E:(6,7)(8,9)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;d4s5;s3d7;s1s8;s4;s2d5;d11;;;;;s16;s17;s9;;s21;s21;d10s13;s11s14;s13s14;s15s16s17;s15s22;s18s19s20;d14;d15;s12s23;s6s7;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s28;s29;/rC:.8679,-.4978,0;;-7.2885,-6.435,0;2.6012,1.5124,0;.8679,1.5135,0;-7.9014,-7.225,0;-8.8153,-5.8877,0;1.7357,1.0057,0;-7.8535,-5.6081,0;1.7371,0,0;3.4726,1.0054,0;0,1.0057,0;3.4722,-.0024,0;5.0234,.501,0;-4.3229,-1.5068,0;-5.1818,-3.0093,0;-6.0535,-1.5094,0;-6.0508,-3.5144,0;-6.9225,-2.0145,0;-7.516,-4.6668,0;-2.5966,.4982,0;-3.4612,-.0043,0;-1.732,1.0007,0;2.6037,-.4989,0;4.4313,1.3165,0;4.4307,-.3142,0;-5.1875,-2.0093,0;-4.3258,-.5068,0;-6.9254,-3.0195,0;6.0234,.5007,0;-3.4554,-2.0043,0;-.8675,1.5032,0;-8.8447,-6.8918,0;.8677,-.9978,0;-.4327,-.2506,0;-6.7887,-6.4501,0;2.6005,2.0124,0;.8679,2.0135,0;-7.7605,-7.7048,0;-9.2107,-5.5816,0;-4.6898,-2.9201,0;-5.009,-3.4785,0;-6.3757,-1.127,0;-5.7325,-1.1261,0;-5.7275,-3.8958,0;-6.3696,-3.8995,0;-7.415,-2.1008,0;-7.094,-1.5448,0;-7.9867,-4.498,0;-7.0454,-4.8355,0;-2.8479,.9305,0;-2.3454,.0659,0;-3.2099,-.4366,0;-3.7124,.428,0;-1.9833,1.433,0;-1.4808,.5684,0;4.586,1.792,0;4.585,-.7898,0;-4.7595,-.2581,0;-7.4179,-2.9331,0;
Duplicates	CHEMBL111292_p0_t1;CHEMBL111292_p7_t1;CHEMBL1203062_m2_p0_t1;CHEMBL1203062_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111292_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111292_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111292_p0_t1.sdf