CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193567_p7 (2536072)

Formula C₂₆H₃₁N₆O₃

MW 475.57

InChIKey YTCRJHIMZUSMBR-WXBNBHDHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 3.1439

PSA 85.83

MR 146.558

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.97255

PM7_Total_Energy_ev -5607.60188

PM7_Electronic_Energy_ev -51547.03739

PM7_Dipole_Debye 39.1093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.753

PM7_LUMO_Energy_ev -4.245

PM7_COSMO_Area_square_ang 490.71

PM7_COSMO_Volue_cubic_ang 570.67

PM7_Electron_Affinity_ev 4.245

PM7_Ionization_Energy_ev 9.753

PM7_Energy_Gap_ev 5.508

PM7_Global_Hardness_ev 2.754

PM7_Global_Softness_ev 0.36310820624546114

PM7_Chemical_Potential_ev -6.999

PM7_Electronigativity_ev 6.999

PM7_Back_Donation_Energy_ev -0.6885

PM7_Electrophilicity_ev 8.893609477124183

OPENEYE_Name ~{N}-[4-[1-(2-methoxyethyl)-3-methyl-2-oxo-imidazo[4,5-c]quinolin-8-yl]phenyl]-4-methyl-piperazin-4-ium-1-carboxamide

SMILES c1cc2c(cc1c3ccc(cc3)NC(=O)N4CC[NH+](CC4)C)c5c(cn2)n(c(=O)n5CCOC)C

Canonical_SMILES COCCn1c(=O)n(c2c1c1cc(ccc1nc2)c1ccc(cc1)NC(=O)N1CC[NH+](CC1)C)C

InChI 1/C26H30N6O3/c1-29-10-12-31(13-11-29)25(33)28-20-7-4-18(5-8-20)19-6-9-22-21(16-19)24-23(17-27-22)30(2)26(34)32(24)14-15-35-3/h4-9,16-17H,10-15H2,1-3H3,(H,28,33)/p+1/fC26H31N6O3/h28-29H/q+1

InChI_3D 1S/C26H30N6O3/c1-29-10-12-31(13-11-29)25(33)28-20-7-4-18(5-8-20)19-6-9-22-21(16-19)24-23(17-27-22)30(2)26(34)32(24)14-15-35-3/h4-9,16-17H,10-15H2,1-3H3,(H,28,33)/p+1

AuxInfo 1/1/N:23,22,24,2,3,1,5,6,4,20,21,18,19,25,26,7,8,10,11,15,9,12,13,14,17,16,27,32,31,28,30,29,34,33,35/E:(4,5)(7,8)(10,11)(12,13)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s7;s2d3;s1d7s10;s4s9;d8;d9s13;s5d6;;;;;s18;s19;;;;;s25;s8d12;s13s16s22;s14s16s25;s17s18s19;s20s21s23;s15s17;d16;d17;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s32;s31;/rC:;-.8675,2.5031,0;-1.7306,.9981,0;.8679,-.4978,0;-1.7394,3.0032,0;-2.6026,1.4981,0;.8679,1.5134,0;3.4748,.0022,0;1.7358,1.0056,0;-.8675,1.5031,0;0,1.0056,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;-2.6114,2.5033,0;3.817,2.5999,0;-4.3435,2.4982,0;-6.0741,2.4908,0;-5.2111,3.9957,0;-6.946,2.9909,0;-6.083,4.4958,0;5.2015,1.4663,0;-8.6767,3.6836,0;.147,5.4787,0;2.1472,3.2429,0;1.4805,3.9881,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;-5.2109,2.9957,0;-6.9547,3.9958,0;-3.4789,3.0007,0;4.3198,3.4643,0;-4.3406,1.4982,0;.8137,4.7334,0;-.4327,-.2506,0;-.4348,2.7537,0;-1.7284,.4981,0;.8677,-.9978,0;-1.7394,3.5032,0;-3.0341,1.2456,0;.8679,2.0134,0;3.9079,-.2477,0;-5.7509,2.1094,0;-6.394,2.1066,0;-5.041,4.4659,0;-4.7186,3.9094,0;-7.1148,2.5202,0;-7.439,3.0744,0;-6.404,4.8791,0;-5.7619,4.8791,0;5.0959,.9776,0;5.6902,1.3608,0;5.307,1.9551,0;-8.5875,3.1916,0;-8.7658,4.1756,0;-9.1686,3.5944,0;.5196,5.8121,0;-.2257,5.1453,0;-.1864,5.8513,0;1.7746,2.9095,0;2.5199,3.5763,0;1.8531,4.3215,0;1.1078,3.6548,0;-3.4803,3.5007,0;-7.1262,4.4655,0;

Duplicates CHEMBL5193567_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193567_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193567_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193567_p7.sdf

Formula	C₂₆H₃₁N₆O₃
MW	475.57
InChIKey	YTCRJHIMZUSMBR-WXBNBHDHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	3.1439
PSA	85.83
MR	146.558
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.97255
PM7_Total_Energy_ev	-5607.60188
PM7_Electronic_Energy_ev	-51547.03739
PM7_Dipole_Debye	39.1093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.753
PM7_LUMO_Energy_ev	-4.245
PM7_COSMO_Area_square_ang	490.71
PM7_COSMO_Volue_cubic_ang	570.67
PM7_Electron_Affinity_ev	4.245
PM7_Ionization_Energy_ev	9.753
PM7_Energy_Gap_ev	5.508
PM7_Global_Hardness_ev	2.754
PM7_Global_Softness_ev	0.36310820624546114
PM7_Chemical_Potential_ev	-6.999
PM7_Electronigativity_ev	6.999
PM7_Back_Donation_Energy_ev	-0.6885
PM7_Electrophilicity_ev	8.893609477124183
OPENEYE_Name	~{N}-[4-[1-(2-methoxyethyl)-3-methyl-2-oxo-imidazo[4,5-c]quinolin-8-yl]phenyl]-4-methyl-piperazin-4-ium-1-carboxamide
SMILES	c1cc2c(cc1c3ccc(cc3)NC(=O)N4CC[NH+](CC4)C)c5c(cn2)n(c(=O)n5CCOC)C
Canonical_SMILES	COCCn1c(=O)n(c2c1c1cc(ccc1nc2)c1ccc(cc1)NC(=O)N1CC[NH+](CC1)C)C
InChI	1/C26H30N6O3/c1-29-10-12-31(13-11-29)25(33)28-20-7-4-18(5-8-20)19-6-9-22-21(16-19)24-23(17-27-22)30(2)26(34)32(24)14-15-35-3/h4-9,16-17H,10-15H2,1-3H3,(H,28,33)/p+1/fC26H31N6O3/h28-29H/q+1
InChI_3D	1S/C26H30N6O3/c1-29-10-12-31(13-11-29)25(33)28-20-7-4-18(5-8-20)19-6-9-22-21(16-19)24-23(17-27-22)30(2)26(34)32(24)14-15-35-3/h4-9,16-17H,10-15H2,1-3H3,(H,28,33)/p+1
AuxInfo	1/1/N:23,22,24,2,3,1,5,6,4,20,21,18,19,25,26,7,8,10,11,15,9,12,13,14,17,16,27,32,31,28,30,29,34,33,35/E:(4,5)(7,8)(10,11)(12,13)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s7;s2d3;s1d7s10;s4s9;d8;d9s13;s5d6;;;;;s18;s19;;;;;s25;s8d12;s13s16s22;s14s16s25;s17s18s19;s20s21s23;s15s17;d16;d17;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s32;s31;/rC:;-.8675,2.5031,0;-1.7306,.9981,0;.8679,-.4978,0;-1.7394,3.0032,0;-2.6026,1.4981,0;.8679,1.5134,0;3.4748,.0022,0;1.7358,1.0056,0;-.8675,1.5031,0;0,1.0056,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;-2.6114,2.5033,0;3.817,2.5999,0;-4.3435,2.4982,0;-6.0741,2.4908,0;-5.2111,3.9957,0;-6.946,2.9909,0;-6.083,4.4958,0;5.2015,1.4663,0;-8.6767,3.6836,0;.147,5.4787,0;2.1472,3.2429,0;1.4805,3.9881,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;-5.2109,2.9957,0;-6.9547,3.9958,0;-3.4789,3.0007,0;4.3198,3.4643,0;-4.3406,1.4982,0;.8137,4.7334,0;-.4327,-.2506,0;-.4348,2.7537,0;-1.7284,.4981,0;.8677,-.9978,0;-1.7394,3.5032,0;-3.0341,1.2456,0;.8679,2.0134,0;3.9079,-.2477,0;-5.7509,2.1094,0;-6.394,2.1066,0;-5.041,4.4659,0;-4.7186,3.9094,0;-7.1148,2.5202,0;-7.439,3.0744,0;-6.404,4.8791,0;-5.7619,4.8791,0;5.0959,.9776,0;5.6902,1.3608,0;5.307,1.9551,0;-8.5875,3.1916,0;-8.7658,4.1756,0;-9.1686,3.5944,0;.5196,5.8121,0;-.2257,5.1453,0;-.1864,5.8513,0;1.7746,2.9095,0;2.5199,3.5763,0;1.8531,4.3215,0;1.1078,3.6548,0;-3.4803,3.5007,0;-7.1262,4.4655,0;
Duplicates	CHEMBL5193567_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193567_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193567_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193567_p7.sdf