CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109886_p0_t1 (10662)

Formula C₂₆H₃₇N₆O₃

MW 481.62

InChIKey KTPKHWGIWWETTM-BCCYASNFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 76

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 3.15

logP 3.9518

PSA 107.55

MR 146.565

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.17106

PM7_Total_Energy_ev -5690.11185

PM7_Electronic_Energy_ev -60410.61423

PM7_Dipole_Debye 13.889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.238

PM7_LUMO_Energy_ev -3.733

PM7_COSMO_Area_square_ang 428.91

PM7_COSMO_Volue_cubic_ang 602.79

PM7_Electron_Affinity_ev 3.733

PM7_Ionization_Energy_ev 11.238

PM7_Energy_Gap_ev 7.505

PM7_Global_Hardness_ev 3.7525

PM7_Global_Softness_ev 0.2664890073284477

PM7_Chemical_Potential_ev -7.4855

PM7_Electronigativity_ev 7.4855

PM7_Back_Donation_Energy_ev -0.938125

PM7_Electrophilicity_ev 7.466050666222518

OPENEYE_Name 4-(cycloheptylmethyl)-~{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)CC5CCCCCC5

Canonical_SMILES O=C(N1CC[NH+](CC1)CC1CCCCCC1)NCCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1

InChI 1/C26H36N6O3/c33-25-29-23-17-20-16-21(8-9-22(20)28-24(23)30-25)35-15-5-10-27-26(34)32-13-11-31(12-14-32)18-19-6-3-1-2-4-7-19/h8-9,16-17,19H,1-7,10-15,18H2,(H,27,34)(H2,28,29,30,33)/p+1/fC26H37N6O3/h27,29-31H/q+1

InChI_3D 1S/C26H36N6O3/c33-25-29-23-17-20-16-21(8-9-22(20)28-24(23)30-25)35-15-5-10-27-26(34)32-13-11-31(12-14-32)18-19-6-3-1-2-4-7-19/h8-9,16-17,19H,1-7,10-15,18H2,(H,27,34)(H2,28,29,30,33)/p+1

AuxInfo 1/1/N:12,13,14,15,24,16,17,2,1,25,20,21,18,19,26,4,3,23,22,5,8,6,7,9,10,11,31,27,28,29,32,30,33,34,35/E:(1,2)(3,4)(6,7)(11,12)(13,14)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;s12;s12;s13;s14;s15;;;s18;s19;s16s17;s22;;s24;s24;d6s9;s7s10;s9s10;s11s18s19;s11s25;s20s21s23;d10;d11;s8s26;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s31;s32;/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;-9.7133,-7.9013,0;-10.2371,-7.0494,0;-8.7134,-8.0212,0;-9.8985,-6.1011,0;-7.9975,-7.314,0;-8.951,-5.772,0;-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;-9.6613,-8.3985,0;-10.1866,-8.0622,0;-10.5937,-7.3999,0;-10.6585,-6.7803,0;-8.2917,-8.29,0;-8.8817,-8.492,0;-10.3951,-6.0426,0;-9.9526,-5.604,0;-7.5248,-7.1509,0;-7.7337,-7.7387,0;-9.215,-5.3474,0;-8.5949,-5.421,0;-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;-7.6101,-6.3728,0;-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 CHEMBL109886_p0_t1;CHEMBL109886_p7_t1;CHEMBL1203017_m2_p0_t1;CHEMBL1203017_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109886_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109886_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109886_p0_t1.sdf

Formula	C₂₆H₃₇N₆O₃
MW	481.62
InChIKey	KTPKHWGIWWETTM-BCCYASNFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	76
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	3.15
logP	3.9518
PSA	107.55
MR	146.565
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.17106
PM7_Total_Energy_ev	-5690.11185
PM7_Electronic_Energy_ev	-60410.61423
PM7_Dipole_Debye	13.889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.238
PM7_LUMO_Energy_ev	-3.733
PM7_COSMO_Area_square_ang	428.91
PM7_COSMO_Volue_cubic_ang	602.79
PM7_Electron_Affinity_ev	3.733
PM7_Ionization_Energy_ev	11.238
PM7_Energy_Gap_ev	7.505
PM7_Global_Hardness_ev	3.7525
PM7_Global_Softness_ev	0.2664890073284477
PM7_Chemical_Potential_ev	-7.4855
PM7_Electronigativity_ev	7.4855
PM7_Back_Donation_Energy_ev	-0.938125
PM7_Electrophilicity_ev	7.466050666222518
OPENEYE_Name	4-(cycloheptylmethyl)-~{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)CC5CCCCCC5
Canonical_SMILES	O=C(N1CC[NH+](CC1)CC1CCCCCC1)NCCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1
InChI	1/C26H36N6O3/c33-25-29-23-17-20-16-21(8-9-22(20)28-24(23)30-25)35-15-5-10-27-26(34)32-13-11-31(12-14-32)18-19-6-3-1-2-4-7-19/h8-9,16-17,19H,1-7,10-15,18H2,(H,27,34)(H2,28,29,30,33)/p+1/fC26H37N6O3/h27,29-31H/q+1
InChI_3D	1S/C26H36N6O3/c33-25-29-23-17-20-16-21(8-9-22(20)28-24(23)30-25)35-15-5-10-27-26(34)32-13-11-31(12-14-32)18-19-6-3-1-2-4-7-19/h8-9,16-17,19H,1-7,10-15,18H2,(H,27,34)(H2,28,29,30,33)/p+1
AuxInfo	1/1/N:12,13,14,15,24,16,17,2,1,25,20,21,18,19,26,4,3,23,22,5,8,6,7,9,10,11,31,27,28,29,32,30,33,34,35/E:(1,2)(3,4)(6,7)(11,12)(13,14)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;s12;s12;s13;s14;s15;;;s18;s19;s16s17;s22;;s24;s24;d6s9;s7s10;s9s10;s11s18s19;s11s25;s20s21s23;d10;d11;s8s26;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s31;s32;/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;-9.7133,-7.9013,0;-10.2371,-7.0494,0;-8.7134,-8.0212,0;-9.8985,-6.1011,0;-7.9975,-7.314,0;-8.951,-5.772,0;-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;-9.6613,-8.3985,0;-10.1866,-8.0622,0;-10.5937,-7.3999,0;-10.6585,-6.7803,0;-8.2917,-8.29,0;-8.8817,-8.492,0;-10.3951,-6.0426,0;-9.9526,-5.604,0;-7.5248,-7.1509,0;-7.7337,-7.7387,0;-9.215,-5.3474,0;-8.5949,-5.421,0;-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;-7.6101,-6.3728,0;-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	CHEMBL109886_p0_t1;CHEMBL109886_p7_t1;CHEMBL1203017_m2_p0_t1;CHEMBL1203017_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109886_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109886_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109886_p0_t1.sdf