CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190197_p7 (2532374)

Formula C₂₆H₂₆N₇O₂

MW 468.54

InChIKey RGZWZLAMEWKESH-JFCGRQCZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 3.3015

PSA 93.37

MR 143.937

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 244.79953

PM7_Total_Energy_ev -5428.92862

PM7_Electronic_Energy_ev -50168.2341

PM7_Dipole_Debye 32.95483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.655

PM7_LUMO_Energy_ev -4.245

PM7_COSMO_Area_square_ang 466.31

PM7_COSMO_Volue_cubic_ang 555.63

PM7_Electron_Affinity_ev 4.245

PM7_Ionization_Energy_ev 10.655

PM7_Energy_Gap_ev 6.41

PM7_Global_Hardness_ev 3.205

PM7_Global_Softness_ev 0.31201248049922

PM7_Chemical_Potential_ev -7.45

PM7_Electronigativity_ev 7.45

PM7_Back_Donation_Energy_ev -0.80125

PM7_Electrophilicity_ev 8.658736349453978

OPENEYE_Name 8-(6-methoxy-3-pyridyl)-1-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-5~{H}-triazolo[4,5-c]quinolin-4-one

SMILES c1cc2c(cc1c3ccc(nc3)OC)c4c(c(=O)[nH]2)nnn4c5ccc(cc5)N6CC[NH+](CC6)C

Canonical_SMILES COc1ccc(cn1)c1ccc2c(c1)c1c(c(=O)[nH]2)nnn1c1ccc(cc1)N1CC[NH+](CC1)C

InChI 1/C26H25N7O2/c1-31-11-13-32(14-12-31)19-5-7-20(8-6-19)33-25-21-15-17(18-4-10-23(35-2)27-16-18)3-9-22(21)28-26(34)24(25)29-30-33/h3-10,15-16H,11-14H2,1-2H3,(H,28,34)/p+1/fC26H26N7O2/h28,31H/q+1

InChI_3D 1S/C26H25N7O2/c1-31-11-13-32(14-12-31)19-5-7-20(8-6-19)33-25-21-15-17(18-4-10-23(35-2)27-16-18)3-9-22(21)28-26(34)24(25)29-30-33/h3-10,15-16H,11-14H2,1-2H3,(H,28,34)/p+1

AuxInfo 1/1/N:25,26,1,2,6,7,3,4,5,8,23,24,21,22,9,10,11,12,15,14,13,16,19,18,17,20,27,31,28,29,33,32,30,34,35/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d3;s4;d2;;;s1d9;s2d10s11;s9;s3d4;s6d7;s5d13;s13;d17;s8;s18;;;s21;s22;;;s10d19;s18;d28;s14s17s29;s16s20;s15s21s22;s23s24s25;d20;s19s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s31;s33;/rC:;-.8718,2.5031,0;2.462,4.1921,0;1.169,3.0352,0;.8679,-.4978,0;1.7918,4.9412,0;.4988,3.7844,0;-1.7371,3.0044,0;.8679,1.5134,0;-1.7373,.9992,0;0,1.0056,0;-.8675,1.5031,0;1.7358,1.0056,0;2.1472,3.2429,0;.8068,4.7412,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;-2.6069,2.5005,0;3.4748,.0022,0;.4547,6.4356,0;-.8382,5.2789,0;-.2155,7.1847,0;-1.5084,6.028,0;-1.2301,7.9841,0;-3.4707,4.0018,0;-2.6114,1.4954,0;4.224,1.6775,0;3.817,2.5999,0;2.814,2.4976,0;2.6038,-.4989,0;.14,5.4864,0;-1.2003,6.9846,0;4.341,-.4975,0;-3.4722,3.0018,0;-.4327,-.2506,0;-.4392,2.7537,0;2.9516,4.2937,0;1.0137,2.56,0;.8677,-.9978,0;1.9492,5.4158,0;.0097,3.6805,0;-1.7371,3.5044,0;.8679,2.0134,0;-1.7351,.4992,0;.895,6.1987,0;.7641,6.8284,0;-1.2628,5.0149,0;-.6515,4.8151,0;.2099,7.4475,0;-.3995,7.6496,0;-1.95,6.2624,0;-1.8167,5.6344,0;-.7303,7.999,0;-1.7299,7.9692,0;-1.245,8.4839,0;-2.9707,4.0011,0;-3.9707,4.0026,0;-3.4699,4.5018,0;2.6037,-.9989,0;-1.6953,7.0548,0;

Duplicates CHEMBL5190197_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190197_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190197_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190197_p7.sdf

Formula	C₂₆H₂₆N₇O₂
MW	468.54
InChIKey	RGZWZLAMEWKESH-JFCGRQCZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	3.3015
PSA	93.37
MR	143.937
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	244.79953
PM7_Total_Energy_ev	-5428.92862
PM7_Electronic_Energy_ev	-50168.2341
PM7_Dipole_Debye	32.95483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.655
PM7_LUMO_Energy_ev	-4.245
PM7_COSMO_Area_square_ang	466.31
PM7_COSMO_Volue_cubic_ang	555.63
PM7_Electron_Affinity_ev	4.245
PM7_Ionization_Energy_ev	10.655
PM7_Energy_Gap_ev	6.41
PM7_Global_Hardness_ev	3.205
PM7_Global_Softness_ev	0.31201248049922
PM7_Chemical_Potential_ev	-7.45
PM7_Electronigativity_ev	7.45
PM7_Back_Donation_Energy_ev	-0.80125
PM7_Electrophilicity_ev	8.658736349453978
OPENEYE_Name	8-(6-methoxy-3-pyridyl)-1-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-5~{H}-triazolo[4,5-c]quinolin-4-one
SMILES	c1cc2c(cc1c3ccc(nc3)OC)c4c(c(=O)[nH]2)nnn4c5ccc(cc5)N6CC[NH+](CC6)C
Canonical_SMILES	COc1ccc(cn1)c1ccc2c(c1)c1c(c(=O)[nH]2)nnn1c1ccc(cc1)N1CC[NH+](CC1)C
InChI	1/C26H25N7O2/c1-31-11-13-32(14-12-31)19-5-7-20(8-6-19)33-25-21-15-17(18-4-10-23(35-2)27-16-18)3-9-22(21)28-26(34)24(25)29-30-33/h3-10,15-16H,11-14H2,1-2H3,(H,28,34)/p+1/fC26H26N7O2/h28,31H/q+1
InChI_3D	1S/C26H25N7O2/c1-31-11-13-32(14-12-31)19-5-7-20(8-6-19)33-25-21-15-17(18-4-10-23(35-2)27-16-18)3-9-22(21)28-26(34)24(25)29-30-33/h3-10,15-16H,11-14H2,1-2H3,(H,28,34)/p+1
AuxInfo	1/1/N:25,26,1,2,6,7,3,4,5,8,23,24,21,22,9,10,11,12,15,14,13,16,19,18,17,20,27,31,28,29,33,32,30,34,35/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d3;s4;d2;;;s1d9;s2d10s11;s9;s3d4;s6d7;s5d13;s13;d17;s8;s18;;;s21;s22;;;s10d19;s18;d28;s14s17s29;s16s20;s15s21s22;s23s24s25;d20;s19s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s31;s33;/rC:;-.8718,2.5031,0;2.462,4.1921,0;1.169,3.0352,0;.8679,-.4978,0;1.7918,4.9412,0;.4988,3.7844,0;-1.7371,3.0044,0;.8679,1.5134,0;-1.7373,.9992,0;0,1.0056,0;-.8675,1.5031,0;1.7358,1.0056,0;2.1472,3.2429,0;.8068,4.7412,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;-2.6069,2.5005,0;3.4748,.0022,0;.4547,6.4356,0;-.8382,5.2789,0;-.2155,7.1847,0;-1.5084,6.028,0;-1.2301,7.9841,0;-3.4707,4.0018,0;-2.6114,1.4954,0;4.224,1.6775,0;3.817,2.5999,0;2.814,2.4976,0;2.6038,-.4989,0;.14,5.4864,0;-1.2003,6.9846,0;4.341,-.4975,0;-3.4722,3.0018,0;-.4327,-.2506,0;-.4392,2.7537,0;2.9516,4.2937,0;1.0137,2.56,0;.8677,-.9978,0;1.9492,5.4158,0;.0097,3.6805,0;-1.7371,3.5044,0;.8679,2.0134,0;-1.7351,.4992,0;.895,6.1987,0;.7641,6.8284,0;-1.2628,5.0149,0;-.6515,4.8151,0;.2099,7.4475,0;-.3995,7.6496,0;-1.95,6.2624,0;-1.8167,5.6344,0;-.7303,7.999,0;-1.7299,7.9692,0;-1.245,8.4839,0;-2.9707,4.0011,0;-3.9707,4.0026,0;-3.4699,4.5018,0;2.6037,-.9989,0;-1.6953,7.0548,0;
Duplicates	CHEMBL5190197_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190197_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190197_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190197_p7.sdf