CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198348_p7 (2541268)

Formula C₂₆H₂₃ClN₇O

MW 484.97

InChIKey DROIMGNEDGARNW-LNHHGGFSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 5.0008

PSA 94.79

MR 139.226

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 279.05733

PM7_Total_Energy_ev -5360.51114

PM7_Electronic_Energy_ev -46362.66046

PM7_Dipole_Debye 28.52794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.956

PM7_LUMO_Energy_ev -5.292

PM7_COSMO_Area_square_ang 492.71

PM7_COSMO_Volue_cubic_ang 554.55

PM7_Electron_Affinity_ev 5.292

PM7_Ionization_Energy_ev 9.956

PM7_Energy_Gap_ev 4.664

PM7_Global_Hardness_ev 2.332

PM7_Global_Softness_ev 0.4288164665523156

PM7_Chemical_Potential_ev -7.624

PM7_Electronigativity_ev 7.624

PM7_Back_Donation_Energy_ev -0.583

PM7_Electrophilicity_ev 12.462559176672384

OPENEYE_Name 7-chloro-~{N}-[2-[4-[(1-methyl-9~{H}-pyrido[3,4-b]indol-7-yl)oxymethyl]triazol-1-yl]ethyl]quinolin-1-ium-4-amine

SMILES c1cc(cc2c1c3ccnc(c3[nH]2)C)OCc4cn(nn4)CCNc5cc[nH+]c6c5ccc(c6)Cl

Canonical_SMILES Clc1ccc2c(c1)[nH+]ccc2NCCn1nnc(c1)COc1ccc2c(c1)[nH]c1c2ccnc1C

InChI 1/C26H22ClN7O/c1-16-26-21(6-8-28-16)20-5-3-19(13-25(20)31-26)35-15-18-14-34(33-32-18)11-10-30-23-7-9-29-24-12-17(27)2-4-22(23)24/h2-9,12-14,31H,10-11,15H2,1H3,(H,29,30)/p+1/fC26H23ClN7O/h29-30H/q+1

InChI_3D 1S/C26H22ClN7O/c1-16-26-21(6-8-28-16)20-5-3-19(13-25(20)31-26)35-15-18-14-34(33-32-18)11-10-30-23-7-9-29-24-12-17(27)2-4-22(23)24/h2-9,12-14,31H,10-11,15H2,1H3,(H,29,30)/p+1

AuxInfo 1/1/N:23,4,3,2,1,5,6,9,10,26,25,7,8,11,24,22,20,21,19,12,14,13,18,15,16,17,35,28,27,33,31,29,30,32,34/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;d6;;s1;s2;s5s12;s7s13;s8d12;d14;s6d13;s3d8;s4d7;d11;s17;s22;s21;;s25;s10d15;s9d22;s21;d29;s16s17;s11s25s30;s18s26;s19s24;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s25;s25;s26;s26;s31;s33;s27;/rC:.9816,-.2059,0;-3.7914,-6.7747,0;;-3.8848,-7.7741,0;3.3258,-.2052,0;-5.321,-4.6037,0;-5.6276,-7.6112,0;.3605,1.7075,0;4.3095,.0013,0;-6.2408,-5.018,0;-2.4237,-1.2965,0;1.6513,.5386,0;-4.6049,-6.1933,0;2.6563,.5419,0;-5.5248,-6.6076,0;1.3429,1.4971,0;2.9705,1.497,0;-4.5044,-5.195,0;-.3143,.9606,0;-4.8029,-8.1923,0;-2.6305,-.3182,0;3.9487,1.7045,0;4.2571,2.6558,0;-1.9615,.4251,0;-3.3891,-2.7958,0;-3.4906,-3.7907,0;-6.3442,-6.0237,0;4.6201,.9615,0;-3.6266,-.215,0;-4.0349,-1.1296,0;2.1552,2.0893,0;-3.2876,-1.801,0;-3.5921,-4.7855,0;-1.2925,1.1683,0;-4.8959,-9.188,0;1.1369,-.6812,0;-3.3366,-6.5669,0;-.3337,-.3724,0;-3.4773,-8.0639,0;3.1701,-.6803,0;-5.2703,-4.1063,0;-6.0826,-7.8185,0;.2068,2.1833,0;4.6438,-.3705,0;-6.6462,-4.7254,0;-1.9665,-1.499,0;3.7814,2.81,0;4.7327,2.5016,0;4.4113,3.1314,0;-2.3331,.7596,0;-1.5898,.0906,0;-3.8865,-2.7451,0;-2.8917,-2.8466,0;-2.9932,-3.8414,0;-3.988,-3.7399,0;2.1548,2.5893,0;-3.1867,-5.0782,0;-6.7998,-6.2297,0;

Duplicates CHEMBL5198348_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198348_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198348_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198348_p7.sdf

Formula	C₂₆H₂₃ClN₇O
MW	484.97
InChIKey	DROIMGNEDGARNW-LNHHGGFSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	5.0008
PSA	94.79
MR	139.226
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	279.05733
PM7_Total_Energy_ev	-5360.51114
PM7_Electronic_Energy_ev	-46362.66046
PM7_Dipole_Debye	28.52794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.956
PM7_LUMO_Energy_ev	-5.292
PM7_COSMO_Area_square_ang	492.71
PM7_COSMO_Volue_cubic_ang	554.55
PM7_Electron_Affinity_ev	5.292
PM7_Ionization_Energy_ev	9.956
PM7_Energy_Gap_ev	4.664
PM7_Global_Hardness_ev	2.332
PM7_Global_Softness_ev	0.4288164665523156
PM7_Chemical_Potential_ev	-7.624
PM7_Electronigativity_ev	7.624
PM7_Back_Donation_Energy_ev	-0.583
PM7_Electrophilicity_ev	12.462559176672384
OPENEYE_Name	7-chloro-~{N}-[2-[4-[(1-methyl-9~{H}-pyrido[3,4-b]indol-7-yl)oxymethyl]triazol-1-yl]ethyl]quinolin-1-ium-4-amine
SMILES	c1cc(cc2c1c3ccnc(c3[nH]2)C)OCc4cn(nn4)CCNc5cc[nH+]c6c5ccc(c6)Cl
Canonical_SMILES	Clc1ccc2c(c1)[nH+]ccc2NCCn1nnc(c1)COc1ccc2c(c1)[nH]c1c2ccnc1C
InChI	1/C26H22ClN7O/c1-16-26-21(6-8-28-16)20-5-3-19(13-25(20)31-26)35-15-18-14-34(33-32-18)11-10-30-23-7-9-29-24-12-17(27)2-4-22(23)24/h2-9,12-14,31H,10-11,15H2,1H3,(H,29,30)/p+1/fC26H23ClN7O/h29-30H/q+1
InChI_3D	1S/C26H22ClN7O/c1-16-26-21(6-8-28-16)20-5-3-19(13-25(20)31-26)35-15-18-14-34(33-32-18)11-10-30-23-7-9-29-24-12-17(27)2-4-22(23)24/h2-9,12-14,31H,10-11,15H2,1H3,(H,29,30)/p+1
AuxInfo	1/1/N:23,4,3,2,1,5,6,9,10,26,25,7,8,11,24,22,20,21,19,12,14,13,18,15,16,17,35,28,27,33,31,29,30,32,34/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;d6;;s1;s2;s5s12;s7s13;s8d12;d14;s6d13;s3d8;s4d7;d11;s17;s22;s21;;s25;s10d15;s9d22;s21;d29;s16s17;s11s25s30;s18s26;s19s24;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s25;s25;s26;s26;s31;s33;s27;/rC:.9816,-.2059,0;-3.7914,-6.7747,0;;-3.8848,-7.7741,0;3.3258,-.2052,0;-5.321,-4.6037,0;-5.6276,-7.6112,0;.3605,1.7075,0;4.3095,.0013,0;-6.2408,-5.018,0;-2.4237,-1.2965,0;1.6513,.5386,0;-4.6049,-6.1933,0;2.6563,.5419,0;-5.5248,-6.6076,0;1.3429,1.4971,0;2.9705,1.497,0;-4.5044,-5.195,0;-.3143,.9606,0;-4.8029,-8.1923,0;-2.6305,-.3182,0;3.9487,1.7045,0;4.2571,2.6558,0;-1.9615,.4251,0;-3.3891,-2.7958,0;-3.4906,-3.7907,0;-6.3442,-6.0237,0;4.6201,.9615,0;-3.6266,-.215,0;-4.0349,-1.1296,0;2.1552,2.0893,0;-3.2876,-1.801,0;-3.5921,-4.7855,0;-1.2925,1.1683,0;-4.8959,-9.188,0;1.1369,-.6812,0;-3.3366,-6.5669,0;-.3337,-.3724,0;-3.4773,-8.0639,0;3.1701,-.6803,0;-5.2703,-4.1063,0;-6.0826,-7.8185,0;.2068,2.1833,0;4.6438,-.3705,0;-6.6462,-4.7254,0;-1.9665,-1.499,0;3.7814,2.81,0;4.7327,2.5016,0;4.4113,3.1314,0;-2.3331,.7596,0;-1.5898,.0906,0;-3.8865,-2.7451,0;-2.8917,-2.8466,0;-2.9932,-3.8414,0;-3.988,-3.7399,0;2.1548,2.5893,0;-3.1867,-5.0782,0;-6.7998,-6.2297,0;
Duplicates	CHEMBL5198348_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198348_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198348_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198348_p7.sdf