CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198348_p0 (2541267)

Formula C₂₆H₂₂ClN₇O

MW 483.96

InChIKey DROIMGNEDGARNW-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 5.5817

PSA 93.54

MR 138.331

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.23551

PM7_Total_Energy_ev -5353.22817

PM7_Electronic_Energy_ev -45681.61228

PM7_Dipole_Debye 6.20184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.682

PM7_LUMO_Energy_ev -1.111

PM7_COSMO_Area_square_ang 491.63

PM7_COSMO_Volue_cubic_ang 549.37

PM7_Electron_Affinity_ev 1.111

PM7_Ionization_Energy_ev 8.682

PM7_Energy_Gap_ev 7.571

PM7_Global_Hardness_ev 3.7855

PM7_Global_Softness_ev 0.2641658961828028

PM7_Chemical_Potential_ev -4.8965

PM7_Electronigativity_ev 4.8965

PM7_Back_Donation_Energy_ev -0.946375

PM7_Electrophilicity_ev 3.1667827565711266

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

SMILES c1cc(cc2c1c3ccnc(c3[nH]2)C)OCc4cn(nn4)CCNc5ccnc6c5ccc(c6)Cl

Canonical_SMILES Clc1ccc2c(c1)nccc2NCCn1nnc(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)/f/h30H

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)

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:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL5198348_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198348_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198348_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198348_p0.sdf

Formula	C₂₆H₂₂ClN₇O
MW	483.96
InChIKey	DROIMGNEDGARNW-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	5.5817
PSA	93.54
MR	138.331
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.23551
PM7_Total_Energy_ev	-5353.22817
PM7_Electronic_Energy_ev	-45681.61228
PM7_Dipole_Debye	6.20184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.682
PM7_LUMO_Energy_ev	-1.111
PM7_COSMO_Area_square_ang	491.63
PM7_COSMO_Volue_cubic_ang	549.37
PM7_Electron_Affinity_ev	1.111
PM7_Ionization_Energy_ev	8.682
PM7_Energy_Gap_ev	7.571
PM7_Global_Hardness_ev	3.7855
PM7_Global_Softness_ev	0.2641658961828028
PM7_Chemical_Potential_ev	-4.8965
PM7_Electronigativity_ev	4.8965
PM7_Back_Donation_Energy_ev	-0.946375
PM7_Electrophilicity_ev	3.1667827565711266
OPENEYE_Name	7-chloro-~{N}-[2-[4-[(1-methyl-9~{H}-pyrido[3,4-b]indol-7-yl)oxymethyl]triazol-1-yl]ethyl]quinolin-4-amine
SMILES	c1cc(cc2c1c3ccnc(c3[nH]2)C)OCc4cn(nn4)CCNc5ccnc6c5ccc(c6)Cl
Canonical_SMILES	Clc1ccc2c(c1)nccc2NCCn1nnc(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)/f/h30H
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)
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:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL5198348_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198348_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198348_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198348_p0.sdf