CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110162_p0_t1 (10970)

Formula C₂₄H₃₃N₆O₃

MW 453.56

InChIKey LGXFNIOMWWLRPX-OGIVFBKRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 70

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 2.16

logP 3.1716

PSA 107.55

MR 136.951

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.9752

PM7_Total_Energy_ev -5390.30521

PM7_Electronic_Energy_ev -54764.02064

PM7_Dipole_Debye 14.22743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.256

PM7_LUMO_Energy_ev -3.748

PM7_COSMO_Area_square_ang 405.47

PM7_COSMO_Volue_cubic_ang 562.74

PM7_Electron_Affinity_ev 3.748

PM7_Ionization_Energy_ev 11.256

PM7_Energy_Gap_ev 7.508

PM7_Global_Hardness_ev 3.754

PM7_Global_Softness_ev 0.2663825253063399

PM7_Chemical_Potential_ev -7.502

PM7_Electronigativity_ev 7.502

PM7_Back_Donation_Energy_ev -0.9385

PM7_Electrophilicity_ev 7.496004794885455

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

SMILES c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCNC(=O)N4CC[NH+](CC4)CC5CCCC5

Canonical_SMILES O=C(N1CC[NH+](CC1)CC1CCCC1)NCCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1

InChI 1/C24H32N6O3/c31-23-27-21-15-18-14-19(6-7-20(18)26-22(21)28-23)33-13-3-8-25-24(32)30-11-9-29(10-12-30)16-17-4-1-2-5-17/h6-7,14-15,17H,1-5,8-13,16H2,(H,25,32)(H2,26,27,28,31)/p+1/fC24H33N6O3/h25,27-29H/q+1

InChI_3D 1S/C24H32N6O3/c31-23-27-21-15-18-14-19(6-7-20(18)26-22(21)28-23)33-13-3-8-25-24(32)30-11-9-29(10-12-30)16-17-4-1-2-5-17/h6-7,14-15,17H,1-5,8-13,16H2,(H,25,32)(H2,26,27,28,31)/p+1

AuxInfo 1/1/N:12,13,22,14,15,2,1,23,18,19,16,17,24,4,3,21,20,5,8,6,7,9,10,11,29,25,26,27,30,28,31,32,33/E:(1,2)(4,5)(9,10)(11,12)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;s12;s12;s13;;;s16;s17;s14s15;s20;;s22;s22;d6s9;s7s10;s9s10;s11s16s17;s11s23;s18s19s21;d10;d11;s8s24;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s29;s30;/rC:.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;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;-9.6984,-6.6024,0;-9.2253,-7.4853,0;-9.0067,-5.8782,0;-8.237,-7.3058,0;-5.1818,-3.0093,0;-6.0535,-1.5094,0;-6.0508,-3.5144,0;-6.9225,-2.0145,0;-8.1066,-6.3141,0;-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;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-10.1118,-6.8836,0;-10.0215,-6.2208,0;-9.0854,-7.9653,0;-9.6882,-7.6743,0;-9.4021,-5.5722,0;-8.7433,-5.4532,0;-7.7372,-7.3195,0;-8.199,-7.8044,0;-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;-7.6207,-6.4317,0;-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 CHEMBL110162_p0_t1;CHEMBL110162_p7_t1;CHEMBL1203020_m2_p0_t1;CHEMBL1203020_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110162_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110162_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110162_p0_t1.sdf

Formula	C₂₄H₃₃N₆O₃
MW	453.56
InChIKey	LGXFNIOMWWLRPX-OGIVFBKRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	70
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	2.16
logP	3.1716
PSA	107.55
MR	136.951
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.9752
PM7_Total_Energy_ev	-5390.30521
PM7_Electronic_Energy_ev	-54764.02064
PM7_Dipole_Debye	14.22743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.256
PM7_LUMO_Energy_ev	-3.748
PM7_COSMO_Area_square_ang	405.47
PM7_COSMO_Volue_cubic_ang	562.74
PM7_Electron_Affinity_ev	3.748
PM7_Ionization_Energy_ev	11.256
PM7_Energy_Gap_ev	7.508
PM7_Global_Hardness_ev	3.754
PM7_Global_Softness_ev	0.2663825253063399
PM7_Chemical_Potential_ev	-7.502
PM7_Electronigativity_ev	7.502
PM7_Back_Donation_Energy_ev	-0.9385
PM7_Electrophilicity_ev	7.496004794885455
OPENEYE_Name	4-(cyclopentylmethyl)-~{N}-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazin-4-ium-1-carboxamide
SMILES	c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCNC(=O)N4CC[NH+](CC4)CC5CCCC5
Canonical_SMILES	O=C(N1CC[NH+](CC1)CC1CCCC1)NCCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1
InChI	1/C24H32N6O3/c31-23-27-21-15-18-14-19(6-7-20(18)26-22(21)28-23)33-13-3-8-25-24(32)30-11-9-29(10-12-30)16-17-4-1-2-5-17/h6-7,14-15,17H,1-5,8-13,16H2,(H,25,32)(H2,26,27,28,31)/p+1/fC24H33N6O3/h25,27-29H/q+1
InChI_3D	1S/C24H32N6O3/c31-23-27-21-15-18-14-19(6-7-20(18)26-22(21)28-23)33-13-3-8-25-24(32)30-11-9-29(10-12-30)16-17-4-1-2-5-17/h6-7,14-15,17H,1-5,8-13,16H2,(H,25,32)(H2,26,27,28,31)/p+1
AuxInfo	1/1/N:12,13,22,14,15,2,1,23,18,19,16,17,24,4,3,21,20,5,8,6,7,9,10,11,29,25,26,27,30,28,31,32,33/E:(1,2)(4,5)(9,10)(11,12)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;s12;s12;s13;;;s16;s17;s14s15;s20;;s22;s22;d6s9;s7s10;s9s10;s11s16s17;s11s23;s18s19s21;d10;d11;s8s24;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s29;s30;/rC:.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;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;-9.6984,-6.6024,0;-9.2253,-7.4853,0;-9.0067,-5.8782,0;-8.237,-7.3058,0;-5.1818,-3.0093,0;-6.0535,-1.5094,0;-6.0508,-3.5144,0;-6.9225,-2.0145,0;-8.1066,-6.3141,0;-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;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-10.1118,-6.8836,0;-10.0215,-6.2208,0;-9.0854,-7.9653,0;-9.6882,-7.6743,0;-9.4021,-5.5722,0;-8.7433,-5.4532,0;-7.7372,-7.3195,0;-8.199,-7.8044,0;-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;-7.6207,-6.4317,0;-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	CHEMBL110162_p0_t1;CHEMBL110162_p7_t1;CHEMBL1203020_m2_p0_t1;CHEMBL1203020_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110162_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110162_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110162_p0_t1.sdf