CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111108_p7_t0 (12062)

Formula C₂₅H₃₅N₆O₃

MW 467.59

InChIKey CCDQSDMAALCDMU-WMFNRNFENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 73

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 2.51

logP 3.974

PSA 107.81

MR 140.955

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.26475

PM7_Total_Energy_ev -5538.6692

PM7_Electronic_Energy_ev -57399.9937

PM7_Dipole_Debye 10.94463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.48

PM7_LUMO_Energy_ev -3.979

PM7_COSMO_Area_square_ang 414.58

PM7_COSMO_Volue_cubic_ang 586.6

PM7_Electron_Affinity_ev 3.979

PM7_Ionization_Energy_ev 11.48

PM7_Energy_Gap_ev 7.501

PM7_Global_Hardness_ev 3.7505

PM7_Global_Softness_ev 0.26663111585121985

PM7_Chemical_Potential_ev -7.7295

PM7_Electronigativity_ev 7.7295

PM7_Back_Donation_Energy_ev -0.937625

PM7_Electrophilicity_ev 7.964960705239301

OPENEYE_Name 4-(cyclohexylmethyl)-~{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)CC5CCCCC5

Canonical_SMILES O=C(N1CC[NH+](CC1)CC1CCCCC1)NCCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O

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/h26-27,30,32H/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:12,13,14,23,15,16,2,1,24,19,20,17,18,25,3,7,22,21,4,6,5,8,9,10,11,31,28,26,27,30,29,33,32,34/E:(2,3)(5,6)(10,11)(12,13)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;s12;s12;s13;s14;;;s17;s18;s15s16;s21;;s23;s23;s8d10;d9s10;s5s9;s11s17s18;s19s20s22;s11s24;d11;s10;s6s25;s1;s2;s3;s7;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;s28;s31;s33;s30;/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;2.2729,-13.6999,0;1.4047,-13.2036,0;3.1397,-13.2012,0;1.4033,-12.1984,0;3.1383,-12.196,0;.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;2.5944,-14.0828,0;1.9524,-14.0837,0;1.2352,-13.674,0;.9121,-13.1179,0;3.6321,-13.1142,0;3.3104,-13.6711,0;.9112,-12.2869,0;1.2298,-11.7295,0;3.3105,-11.7266,0;3.6306,-12.2831,0;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;2.5917,-11.3067,0;.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 CHEMBL111108_p7_t0;CHEMBL1203019_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111108_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111108_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111108_p7_t0.sdf

Formula	C₂₅H₃₅N₆O₃
MW	467.59
InChIKey	CCDQSDMAALCDMU-WMFNRNFENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	73
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	2.51
logP	3.974
PSA	107.81
MR	140.955
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.26475
PM7_Total_Energy_ev	-5538.6692
PM7_Electronic_Energy_ev	-57399.9937
PM7_Dipole_Debye	10.94463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.48
PM7_LUMO_Energy_ev	-3.979
PM7_COSMO_Area_square_ang	414.58
PM7_COSMO_Volue_cubic_ang	586.6
PM7_Electron_Affinity_ev	3.979
PM7_Ionization_Energy_ev	11.48
PM7_Energy_Gap_ev	7.501
PM7_Global_Hardness_ev	3.7505
PM7_Global_Softness_ev	0.26663111585121985
PM7_Chemical_Potential_ev	-7.7295
PM7_Electronigativity_ev	7.7295
PM7_Back_Donation_Energy_ev	-0.937625
PM7_Electrophilicity_ev	7.964960705239301
OPENEYE_Name	4-(cyclohexylmethyl)-~{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)CC5CCCCC5
Canonical_SMILES	O=C(N1CC[NH+](CC1)CC1CCCCC1)NCCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O
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/h26-27,30,32H/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:12,13,14,23,15,16,2,1,24,19,20,17,18,25,3,7,22,21,4,6,5,8,9,10,11,31,28,26,27,30,29,33,32,34/E:(2,3)(5,6)(10,11)(12,13)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;s12;s12;s13;s14;;;s17;s18;s15s16;s21;;s23;s23;s8d10;d9s10;s5s9;s11s17s18;s19s20s22;s11s24;d11;s10;s6s25;s1;s2;s3;s7;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;s28;s31;s33;s30;/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;2.2729,-13.6999,0;1.4047,-13.2036,0;3.1397,-13.2012,0;1.4033,-12.1984,0;3.1383,-12.196,0;.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;2.5944,-14.0828,0;1.9524,-14.0837,0;1.2352,-13.674,0;.9121,-13.1179,0;3.6321,-13.1142,0;3.3104,-13.6711,0;.9112,-12.2869,0;1.2298,-11.7295,0;3.3105,-11.7266,0;3.6306,-12.2831,0;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;2.5917,-11.3067,0;.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	CHEMBL111108_p7_t0;CHEMBL1203019_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111108_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111108_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111108_p7_t0.sdf