CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111108_p0_t1 (12061)

Formula C₂₅H₃₅N₆O₃

MW 467.59

InChIKey CCDQSDMAALCDMU-FDQVZWTNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 73

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 2.66

logP 3.5617

PSA 107.55

MR 141.758

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.91898

PM7_Total_Energy_ev -5540.40478

PM7_Electronic_Energy_ev -57675.63174

PM7_Dipole_Debye 14.07165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.247

PM7_LUMO_Energy_ev -3.739

PM7_COSMO_Area_square_ang 414.75

PM7_COSMO_Volue_cubic_ang 581.06

PM7_Electron_Affinity_ev 3.739

PM7_Ionization_Energy_ev 11.247

PM7_Energy_Gap_ev 7.508

PM7_Global_Hardness_ev 3.754

PM7_Global_Softness_ev 0.2663825253063399

PM7_Chemical_Potential_ev -7.493

PM7_Electronigativity_ev 7.493

PM7_Back_Donation_Energy_ev -0.9385

PM7_Electrophilicity_ev 7.478029968034097

OPENEYE_Name 4-(cyclohexylmethyl)-~{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)CC5CCCCC5

Canonical_SMILES O=C(N1CC[NH+](CC1)CC1CCCCC1)NCCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1

InChI 1/C25H34N6O3/c32-24-28-22-16-19-15-20(7-8-21(19)27-23(22)29-24)34-14-4-9-26-25(33)31-12-10-30(11-13-31)17-18-5-2-1-3-6-18/h7-8,15-16,18H,1-6,9-14,17H2,(H,26,33)(H2,27,28,29,32)/p+1/fC25H35N6O3/h26,28-30H/q+1

InChI_3D 1S/C25H34N6O3/c32-24-28-22-16-19-15-20(7-8-21(19)27-23(22)29-24)34-14-4-9-26-25(33)31-12-10-30(11-13-31)17-18-5-2-1-3-6-18/h7-8,15-16,18H,1-6,9-14,17H2,(H,26,33)(H2,27,28,29,32)/p+1

AuxInfo 1/1/N:12,13,14,23,15,16,2,1,24,19,20,17,18,25,4,3,22,21,5,8,6,7,9,10,11,30,26,27,28,31,29,32,33,34/E:(2,3)(5,6)(10,11)(12,13)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;s12;s12;s13;s14;;;s17;s18;s15s16;s21;;s23;s23;d6s9;s7s10;s9s10;s11s17s18;s11s24;s19s20s22;d10;d11;s8s25;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s30;s31;/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;-9.8448,-7.3243,0;-9.8506,-6.3243,0;-8.9788,-7.8243,0;-8.9815,-5.8192,0;-8.1097,-7.3192,0;-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;-10.0149,-7.7944,0;-10.3375,-7.2393,0;-10.3425,-6.4134,0;-10.0234,-5.8551,0;-8.6567,-8.2067,0;-9.2998,-8.2076,0;-9.3047,-5.4377,0;-8.6627,-5.434,0;-7.6172,-7.233,0;-7.9383,-7.7889,0;-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;-7.6141,-6.4005,0;-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 CHEMBL111108_p0_t1;CHEMBL111108_p7_t1;CHEMBL1203019_m2_p0_t1;CHEMBL1203019_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111108_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111108_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111108_p0_t1.sdf

Formula	C₂₅H₃₅N₆O₃
MW	467.59
InChIKey	CCDQSDMAALCDMU-FDQVZWTNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	73
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	2.66
logP	3.5617
PSA	107.55
MR	141.758
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.91898
PM7_Total_Energy_ev	-5540.40478
PM7_Electronic_Energy_ev	-57675.63174
PM7_Dipole_Debye	14.07165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.247
PM7_LUMO_Energy_ev	-3.739
PM7_COSMO_Area_square_ang	414.75
PM7_COSMO_Volue_cubic_ang	581.06
PM7_Electron_Affinity_ev	3.739
PM7_Ionization_Energy_ev	11.247
PM7_Energy_Gap_ev	7.508
PM7_Global_Hardness_ev	3.754
PM7_Global_Softness_ev	0.2663825253063399
PM7_Chemical_Potential_ev	-7.493
PM7_Electronigativity_ev	7.493
PM7_Back_Donation_Energy_ev	-0.9385
PM7_Electrophilicity_ev	7.478029968034097
OPENEYE_Name	4-(cyclohexylmethyl)-~{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)CC5CCCCC5
Canonical_SMILES	O=C(N1CC[NH+](CC1)CC1CCCCC1)NCCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1
InChI	1/C25H34N6O3/c32-24-28-22-16-19-15-20(7-8-21(19)27-23(22)29-24)34-14-4-9-26-25(33)31-12-10-30(11-13-31)17-18-5-2-1-3-6-18/h7-8,15-16,18H,1-6,9-14,17H2,(H,26,33)(H2,27,28,29,32)/p+1/fC25H35N6O3/h26,28-30H/q+1
InChI_3D	1S/C25H34N6O3/c32-24-28-22-16-19-15-20(7-8-21(19)27-23(22)29-24)34-14-4-9-26-25(33)31-12-10-30(11-13-31)17-18-5-2-1-3-6-18/h7-8,15-16,18H,1-6,9-14,17H2,(H,26,33)(H2,27,28,29,32)/p+1
AuxInfo	1/1/N:12,13,14,23,15,16,2,1,24,19,20,17,18,25,4,3,22,21,5,8,6,7,9,10,11,30,26,27,28,31,29,32,33,34/E:(2,3)(5,6)(10,11)(12,13)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;s12;s12;s13;s14;;;s17;s18;s15s16;s21;;s23;s23;d6s9;s7s10;s9s10;s11s17s18;s11s24;s19s20s22;d10;d11;s8s25;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s30;s31;/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;-9.8448,-7.3243,0;-9.8506,-6.3243,0;-8.9788,-7.8243,0;-8.9815,-5.8192,0;-8.1097,-7.3192,0;-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;-10.0149,-7.7944,0;-10.3375,-7.2393,0;-10.3425,-6.4134,0;-10.0234,-5.8551,0;-8.6567,-8.2067,0;-9.2998,-8.2076,0;-9.3047,-5.4377,0;-8.6627,-5.434,0;-7.6172,-7.233,0;-7.9383,-7.7889,0;-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;-7.6141,-6.4005,0;-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	CHEMBL111108_p0_t1;CHEMBL111108_p7_t1;CHEMBL1203019_m2_p0_t1;CHEMBL1203019_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111108_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111108_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111108_p0_t1.sdf