CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194326_p7 (2536933)

Formula C₂₆H₂₃ClN₇O

MW 484.97

InChIKey YSWCULFFXMTSOD-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 281.76887

PM7_Total_Energy_ev -5360.39431

PM7_Electronic_Energy_ev -46301.22769

PM7_Dipole_Debye 28.54527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.699

PM7_LUMO_Energy_ev -5.281

PM7_COSMO_Area_square_ang 492.59

PM7_COSMO_Volue_cubic_ang 551.17

PM7_Electron_Affinity_ev 5.281

PM7_Ionization_Energy_ev 9.699

PM7_Energy_Gap_ev 4.418

PM7_Global_Hardness_ev 2.209

PM7_Global_Softness_ev 0.4526935264825713

PM7_Chemical_Potential_ev -7.49

PM7_Electronigativity_ev 7.49

PM7_Back_Donation_Energy_ev -0.55225

PM7_Electrophilicity_ev 12.69807605251245

OPENEYE_Name 7-chloro-~{N}-[2-[4-[(1-methyl-9~{H}-pyrido[3,4-b]indol-6-yl)oxymethyl]triazol-1-yl]ethyl]quinolin-1-ium-4-amine

SMILES c1cc(cc2c1c(cc[nH+]2)NCCn3cc(nn3)COc4ccc5c(c4)c6ccnc(c6[nH]5)C)Cl

Canonical_SMILES Clc1ccc2c(c1)[nH+]ccc2NCCn1nnc(c1)COc1ccc2c(c1)c1ccnc(c1[nH]2)C

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

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

AuxInfo 1/1/N:23,4,3,1,2,5,6,9,10,26,25,8,7,11,24,22,20,21,19,13,12,14,18,16,15,17,35,28,27,33,31,29,30,32,34/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;d5;d6;;s1;s5;s7s13;s8s12;s2d14;d13;s6d12;s3d7;s4d8;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:4.9754,-6.868,0;.3605,1.7075,0;-.3143,.9606,0;5.7955,-7.4468,0;3.3258,-.2052,0;2.331,-7.1131,0;.9816,-.2059,0;4.7862,-8.8769,0;4.3095,.0013,0;2.2321,-8.1169,0;.9065,-2.9534,0;4.066,-7.2839,0;2.6563,.5419,0;1.6513,.5386,0;3.9671,-8.2879,0;1.3429,1.4971,0;2.9705,1.497,0;3.2505,-6.6995,0;;5.7008,-8.4512,0;-.0448,-2.6454,0;3.9487,1.7045,0;4.2571,2.6558,0;-.3561,-1.695,0;1.7257,-4.5373,0;2.5377,-5.1209,0;3.0526,-8.7076,0;4.6201,.9615,0;-.6305,-3.4578,0;-.0408,-4.2673,0;2.1552,2.0893,0;.9136,-3.9537,0;3.3498,-5.7044,0;-.6674,-.7447,0;6.5179,-9.0279,0;5.0218,-6.3702,0;.2068,2.1833,0;-.8034,1.0645,0;6.2497,-7.2378,0;3.1701,-.6804,0;1.925,-6.8213,0;1.1369,-.6812,0;4.7393,-9.3747,0;4.6438,-.3705,0;1.7764,-8.3228,0;1.3098,-2.6578,0;3.7814,2.8099,0;4.4113,3.1314,0;4.7327,2.5016,0;-.8313,-1.8507,0;.1191,-1.5394,0;1.4339,-4.9433,0;2.0175,-4.1313,0;2.8295,-4.7148,0;2.246,-5.5269,0;2.1548,2.5893,0;3.8055,-5.4987,0;3.0043,-9.2052,0;

Duplicates CHEMBL5194326_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194326_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194326_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194326_p7.sdf

Formula	C₂₆H₂₃ClN₇O
MW	484.97
InChIKey	YSWCULFFXMTSOD-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	281.76887
PM7_Total_Energy_ev	-5360.39431
PM7_Electronic_Energy_ev	-46301.22769
PM7_Dipole_Debye	28.54527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.699
PM7_LUMO_Energy_ev	-5.281
PM7_COSMO_Area_square_ang	492.59
PM7_COSMO_Volue_cubic_ang	551.17
PM7_Electron_Affinity_ev	5.281
PM7_Ionization_Energy_ev	9.699
PM7_Energy_Gap_ev	4.418
PM7_Global_Hardness_ev	2.209
PM7_Global_Softness_ev	0.4526935264825713
PM7_Chemical_Potential_ev	-7.49
PM7_Electronigativity_ev	7.49
PM7_Back_Donation_Energy_ev	-0.55225
PM7_Electrophilicity_ev	12.69807605251245
OPENEYE_Name	7-chloro-~{N}-[2-[4-[(1-methyl-9~{H}-pyrido[3,4-b]indol-6-yl)oxymethyl]triazol-1-yl]ethyl]quinolin-1-ium-4-amine
SMILES	c1cc(cc2c1c(cc[nH+]2)NCCn3cc(nn3)COc4ccc5c(c4)c6ccnc(c6[nH]5)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)[nH+]ccc2NCCn1nnc(c1)COc1ccc2c(c1)c1ccnc(c1[nH]2)C
InChI	1/C26H22ClN7O/c1-16-26-20(6-8-28-16)22-13-19(3-5-24(22)31-26)35-15-18-14-34(33-32-18)11-10-30-23-7-9-29-25-12-17(27)2-4-21(23)25/h2-9,12-14,31H,10-11,15H2,1H3,(H,29,30)/p+1/fC26H23ClN7O/h29-30H/q+1
InChI_3D	1S/C26H22ClN7O/c1-16-26-20(6-8-28-16)22-13-19(3-5-24(22)31-26)35-15-18-14-34(33-32-18)11-10-30-23-7-9-29-25-12-17(27)2-4-21(23)25/h2-9,12-14,31H,10-11,15H2,1H3,(H,29,30)/p+1
AuxInfo	1/1/N:23,4,3,1,2,5,6,9,10,26,25,8,7,11,24,22,20,21,19,13,12,14,18,16,15,17,35,28,27,33,31,29,30,32,34/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;d5;d6;;s1;s5;s7s13;s8s12;s2d14;d13;s6d12;s3d7;s4d8;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:4.9754,-6.868,0;.3605,1.7075,0;-.3143,.9606,0;5.7955,-7.4468,0;3.3258,-.2052,0;2.331,-7.1131,0;.9816,-.2059,0;4.7862,-8.8769,0;4.3095,.0013,0;2.2321,-8.1169,0;.9065,-2.9534,0;4.066,-7.2839,0;2.6563,.5419,0;1.6513,.5386,0;3.9671,-8.2879,0;1.3429,1.4971,0;2.9705,1.497,0;3.2505,-6.6995,0;;5.7008,-8.4512,0;-.0448,-2.6454,0;3.9487,1.7045,0;4.2571,2.6558,0;-.3561,-1.695,0;1.7257,-4.5373,0;2.5377,-5.1209,0;3.0526,-8.7076,0;4.6201,.9615,0;-.6305,-3.4578,0;-.0408,-4.2673,0;2.1552,2.0893,0;.9136,-3.9537,0;3.3498,-5.7044,0;-.6674,-.7447,0;6.5179,-9.0279,0;5.0218,-6.3702,0;.2068,2.1833,0;-.8034,1.0645,0;6.2497,-7.2378,0;3.1701,-.6804,0;1.925,-6.8213,0;1.1369,-.6812,0;4.7393,-9.3747,0;4.6438,-.3705,0;1.7764,-8.3228,0;1.3098,-2.6578,0;3.7814,2.8099,0;4.4113,3.1314,0;4.7327,2.5016,0;-.8313,-1.8507,0;.1191,-1.5394,0;1.4339,-4.9433,0;2.0175,-4.1313,0;2.8295,-4.7148,0;2.246,-5.5269,0;2.1548,2.5893,0;3.8055,-5.4987,0;3.0043,-9.2052,0;
Duplicates	CHEMBL5194326_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194326_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194326_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194326_p7.sdf