CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110162_p7_t0 (10971)

Formula C₂₄H₃₃N₆O₃

MW 453.56

InChIKey LGXFNIOMWWLRPX-GGRGDWHKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 3.5839

PSA 107.81

MR 136.148

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.80371

PM7_Total_Energy_ev -5388.58672

PM7_Electronic_Energy_ev -54516.0671

PM7_Dipole_Debye 10.82019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.49

PM7_LUMO_Energy_ev -4

PM7_COSMO_Area_square_ang 403.48

PM7_COSMO_Volue_cubic_ang 567.24

PM7_Electron_Affinity_ev 4

PM7_Ionization_Energy_ev 11.49

PM7_Energy_Gap_ev 7.49

PM7_Global_Hardness_ev 3.745

PM7_Global_Softness_ev 0.26702269692923897

PM7_Chemical_Potential_ev -7.745

PM7_Electronigativity_ev 7.745

PM7_Back_Donation_Energy_ev -0.93625

PM7_Electrophilicity_ev 8.008681575433911

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

SMILES c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCNC(=O)N4CC[NH+](CC4)CC5CCCC5

Canonical_SMILES O=C(N1CC[NH+](CC1)CC1CCCC1)NCCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O

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/h25-26,29,31H/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:12,13,22,14,15,2,1,23,18,19,16,17,24,3,7,21,20,4,6,5,8,9,10,11,30,27,25,26,29,28,32,31,33/E:(1,2)(4,5)(9,10)(11,12)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;s12;s12;s13;;;s16;s17;s14s15;s20;;s22;s22;s8d10;d9s10;s5s9;s11s16s17;s18s19s21;s11s23;d11;s10;s6s24;s1;s2;s3;s7;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;s27;s30;s32;s29;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;.0071,-6.0057,0;1.7216,-13.2113,0;2.7227,-13.2446,0;1.4418,-12.2498,0;3.0628,-12.2995,0;.8766,-7.5021,0;-.8582,-7.5045,0;.8781,-8.5072,0;-.8567,-8.5096,0;2.2701,-11.6895,0;1.1407,-10.3527,0;-.8625,-3.5069,0;-.8611,-4.5069,0;-.8639,-2.5069,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;.0085,-7.0057,0;.0114,-9.0159,0;-.8596,-5.5069,0;.8724,-5.5045,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;1.7577,-13.71,0;1.2295,-13.2997,0;3.2082,-13.3641,0;2.6543,-13.7399,0;.9788,-12.4385,0;1.2061,-11.8089,0;3.3252,-11.8738,0;3.5133,-12.5165,0;1.0461,-7.0317,0;1.3692,-7.5877,0;-1.3505,-7.5916,0;-1.029,-7.0346,0;1.3702,-8.4187,0;1.0515,-8.9761,0;-1.0289,-8.9791,0;-1.3491,-8.4226,0;2.6155,-11.328,0;.7588,-10.6754,0;1.5227,-10.03,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;2.6005,1.0067,0;-1.2923,-5.7575,0;6.2735,-.0721,0;-.3102,-9.3988,0;

Duplicates CHEMBL110162_p7_t0;CHEMBL1203020_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110162_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110162_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110162_p7_t0.sdf

Formula	C₂₄H₃₃N₆O₃
MW	453.56
InChIKey	LGXFNIOMWWLRPX-GGRGDWHKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	3.5839
PSA	107.81
MR	136.148
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.80371
PM7_Total_Energy_ev	-5388.58672
PM7_Electronic_Energy_ev	-54516.0671
PM7_Dipole_Debye	10.82019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.49
PM7_LUMO_Energy_ev	-4
PM7_COSMO_Area_square_ang	403.48
PM7_COSMO_Volue_cubic_ang	567.24
PM7_Electron_Affinity_ev	4
PM7_Ionization_Energy_ev	11.49
PM7_Energy_Gap_ev	7.49
PM7_Global_Hardness_ev	3.745
PM7_Global_Softness_ev	0.26702269692923897
PM7_Chemical_Potential_ev	-7.745
PM7_Electronigativity_ev	7.745
PM7_Back_Donation_Energy_ev	-0.93625
PM7_Electrophilicity_ev	8.008681575433911
OPENEYE_Name	4-(cyclopentylmethyl)-~{N}-[3-[(2-hydroxy-4~{H}-imidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazin-4-ium-1-carboxamide
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCNC(=O)N4CC[NH+](CC4)CC5CCCC5
Canonical_SMILES	O=C(N1CC[NH+](CC1)CC1CCCC1)NCCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O
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/h25-26,29,31H/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:12,13,22,14,15,2,1,23,18,19,16,17,24,3,7,21,20,4,6,5,8,9,10,11,30,27,25,26,29,28,32,31,33/E:(1,2)(4,5)(9,10)(11,12)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;s12;s12;s13;;;s16;s17;s14s15;s20;;s22;s22;s8d10;d9s10;s5s9;s11s16s17;s18s19s21;s11s23;d11;s10;s6s24;s1;s2;s3;s7;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;s27;s30;s32;s29;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;.0071,-6.0057,0;1.7216,-13.2113,0;2.7227,-13.2446,0;1.4418,-12.2498,0;3.0628,-12.2995,0;.8766,-7.5021,0;-.8582,-7.5045,0;.8781,-8.5072,0;-.8567,-8.5096,0;2.2701,-11.6895,0;1.1407,-10.3527,0;-.8625,-3.5069,0;-.8611,-4.5069,0;-.8639,-2.5069,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;.0085,-7.0057,0;.0114,-9.0159,0;-.8596,-5.5069,0;.8724,-5.5045,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;1.7577,-13.71,0;1.2295,-13.2997,0;3.2082,-13.3641,0;2.6543,-13.7399,0;.9788,-12.4385,0;1.2061,-11.8089,0;3.3252,-11.8738,0;3.5133,-12.5165,0;1.0461,-7.0317,0;1.3692,-7.5877,0;-1.3505,-7.5916,0;-1.029,-7.0346,0;1.3702,-8.4187,0;1.0515,-8.9761,0;-1.0289,-8.9791,0;-1.3491,-8.4226,0;2.6155,-11.328,0;.7588,-10.6754,0;1.5227,-10.03,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;2.6005,1.0067,0;-1.2923,-5.7575,0;6.2735,-.0721,0;-.3102,-9.3988,0;
Duplicates	CHEMBL110162_p7_t0;CHEMBL1203020_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110162_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110162_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110162_p7_t0.sdf