CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188467_p7 (2530454)

Formula C₂₇H₂₅ClN₇O

MW 498.99

InChIKey FSLRBQILYYNANA-RLLJPZBDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.79

logP 4.9521

PSA 83.93

MR 144.127

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 258.19362

PM7_Total_Energy_ev -5510.57998

PM7_Electronic_Energy_ev -57461.62003

PM7_Dipole_Debye 11.06169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.858

PM7_LUMO_Energy_ev -4.912

PM7_COSMO_Area_square_ang 410.27

PM7_COSMO_Volue_cubic_ang 584.7

PM7_Electron_Affinity_ev 4.912

PM7_Ionization_Energy_ev 10.858

PM7_Energy_Gap_ev 5.946

PM7_Global_Hardness_ev 2.973

PM7_Global_Softness_ev 0.3363605785401951

PM7_Chemical_Potential_ev -7.885

PM7_Electronigativity_ev 7.885

PM7_Back_Donation_Energy_ev -0.74325

PM7_Electrophilicity_ev 10.456310965354861

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

SMILES c1cc(cc2c1c3ccnc(c3n2Cc4cn(nn4)CCNc5cc[nH+]c6c5ccc(c6)Cl)C)OC

Canonical_SMILES COc1ccc2c(c1)n(Cc1nnn(c1)CCNc1cc[nH+]c3c1ccc(c3)Cl)c1c2ccnc1C

InChI 1/C27H24ClN7O/c1-17-27-22(7-9-29-17)21-6-4-20(36-2)14-26(21)35(27)16-19-15-34(33-32-19)12-11-31-24-8-10-30-25-13-18(28)3-5-23(24)25/h3-10,13-15H,11-12,16H2,1-2H3,(H,30,31)/p+1/fC27H25ClN7O/h30-31H/q+1

InChI_3D 1S/C27H24ClN7O/c1-17-27-22(7-9-29-17)21-6-4-20(36-2)14-26(21)35(27)16-19-15-34(33-32-19)12-11-31-24-8-10-30-25-13-18(28)3-5-23(24)25/h3-10,13-15H,11-12,16H2,1-2H3,(H,30,31)/p+1

AuxInfo 1/1/N:23,24,4,3,2,1,5,6,9,10,27,26,7,8,11,25,22,20,21,19,12,14,13,18,15,16,17,36,29,28,34,30,31,32,33,35/F:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;d6;;s1;s2;s5s12;s7s13;s8d12;d14;s6d13;s3d8;s4d7;d11;s17;s22;;s21;;s26;s10d15;s9d22;s21;d30;s11s26s31;s16s17s25;s18s27;s19s24;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s34;s28;/rC:.9816,-.2059,0;-1.3077,9.6619,0;;-1.9075,10.4667,0;3.3258,-.2052,0;1.2822,9.0738,0;-.504,11.5128,0;.3605,1.7075,0;4.3095,.0013,0;1.6878,9.9974,0;1.3448,4.6774,0;1.6513,.5386,0;-.3141,9.7749,0;2.6563,.5419,0;.0917,10.6986,0;1.3429,1.4971,0;2.9705,1.497,0;.2798,8.9662,0;-.3143,.9606,0;-1.5057,11.3921,0;2.1535,4.0893,0;3.9487,1.7045,0;4.2571,2.6558,0;-1.6017,2.1193,0;2.1544,3.0893,0;1.0579,6.4374,0;.4671,7.2443,0;1.0913,10.8136,0;4.6201,.9615,0;2.9625,4.6797,0;2.6532,5.6323,0;1.6486,5.6306,0;2.1552,2.0893,0;-.1236,8.0511,0;-1.2925,1.1683,0;-2.1033,12.1939,0;1.1369,-.6812,0;-1.5063,9.2031,0;-.3337,-.3724,0;-2.4042,10.4091,0;3.1701,-.6803,0;1.5775,8.6704,0;-.3049,11.9714,0;.2068,2.1833,0;4.6438,-.3705,0;2.1849,10.0516,0;.8697,4.5217,0;3.7814,2.81,0;4.7327,2.5016,0;4.4113,3.1314,0;-1.1262,2.2739,0;-2.0772,1.9647,0;-1.7563,2.5948,0;2.6544,3.0897,0;1.6544,3.0889,0;1.4613,6.7328,0;.6545,6.142,0;.0637,6.9489,0;.8706,7.5396,0;-.6207,7.997,0;1.2917,11.2716,0;

Duplicates CHEMBL5188467_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188467_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188467_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188467_p7.sdf

Formula	C₂₇H₂₅ClN₇O
MW	498.99
InChIKey	FSLRBQILYYNANA-RLLJPZBDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.79
logP	4.9521
PSA	83.93
MR	144.127
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	258.19362
PM7_Total_Energy_ev	-5510.57998
PM7_Electronic_Energy_ev	-57461.62003
PM7_Dipole_Debye	11.06169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.858
PM7_LUMO_Energy_ev	-4.912
PM7_COSMO_Area_square_ang	410.27
PM7_COSMO_Volue_cubic_ang	584.7
PM7_Electron_Affinity_ev	4.912
PM7_Ionization_Energy_ev	10.858
PM7_Energy_Gap_ev	5.946
PM7_Global_Hardness_ev	2.973
PM7_Global_Softness_ev	0.3363605785401951
PM7_Chemical_Potential_ev	-7.885
PM7_Electronigativity_ev	7.885
PM7_Back_Donation_Energy_ev	-0.74325
PM7_Electrophilicity_ev	10.456310965354861
OPENEYE_Name	7-chloro-~{N}-[2-[4-[(7-methoxy-1-methyl-pyrido[3,4-b]indol-9-yl)methyl]triazol-1-yl]ethyl]quinolin-1-ium-4-amine
SMILES	c1cc(cc2c1c3ccnc(c3n2Cc4cn(nn4)CCNc5cc[nH+]c6c5ccc(c6)Cl)C)OC
Canonical_SMILES	COc1ccc2c(c1)n(Cc1nnn(c1)CCNc1cc[nH+]c3c1ccc(c3)Cl)c1c2ccnc1C
InChI	1/C27H24ClN7O/c1-17-27-22(7-9-29-17)21-6-4-20(36-2)14-26(21)35(27)16-19-15-34(33-32-19)12-11-31-24-8-10-30-25-13-18(28)3-5-23(24)25/h3-10,13-15H,11-12,16H2,1-2H3,(H,30,31)/p+1/fC27H25ClN7O/h30-31H/q+1
InChI_3D	1S/C27H24ClN7O/c1-17-27-22(7-9-29-17)21-6-4-20(36-2)14-26(21)35(27)16-19-15-34(33-32-19)12-11-31-24-8-10-30-25-13-18(28)3-5-23(24)25/h3-10,13-15H,11-12,16H2,1-2H3,(H,30,31)/p+1
AuxInfo	1/1/N:23,24,4,3,2,1,5,6,9,10,27,26,7,8,11,25,22,20,21,19,12,14,13,18,15,16,17,36,29,28,34,30,31,32,33,35/F:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;d6;;s1;s2;s5s12;s7s13;s8d12;d14;s6d13;s3d8;s4d7;d11;s17;s22;;s21;;s26;s10d15;s9d22;s21;d30;s11s26s31;s16s17s25;s18s27;s19s24;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s34;s28;/rC:.9816,-.2059,0;-1.3077,9.6619,0;;-1.9075,10.4667,0;3.3258,-.2052,0;1.2822,9.0738,0;-.504,11.5128,0;.3605,1.7075,0;4.3095,.0013,0;1.6878,9.9974,0;1.3448,4.6774,0;1.6513,.5386,0;-.3141,9.7749,0;2.6563,.5419,0;.0917,10.6986,0;1.3429,1.4971,0;2.9705,1.497,0;.2798,8.9662,0;-.3143,.9606,0;-1.5057,11.3921,0;2.1535,4.0893,0;3.9487,1.7045,0;4.2571,2.6558,0;-1.6017,2.1193,0;2.1544,3.0893,0;1.0579,6.4374,0;.4671,7.2443,0;1.0913,10.8136,0;4.6201,.9615,0;2.9625,4.6797,0;2.6532,5.6323,0;1.6486,5.6306,0;2.1552,2.0893,0;-.1236,8.0511,0;-1.2925,1.1683,0;-2.1033,12.1939,0;1.1369,-.6812,0;-1.5063,9.2031,0;-.3337,-.3724,0;-2.4042,10.4091,0;3.1701,-.6803,0;1.5775,8.6704,0;-.3049,11.9714,0;.2068,2.1833,0;4.6438,-.3705,0;2.1849,10.0516,0;.8697,4.5217,0;3.7814,2.81,0;4.7327,2.5016,0;4.4113,3.1314,0;-1.1262,2.2739,0;-2.0772,1.9647,0;-1.7563,2.5948,0;2.6544,3.0897,0;1.6544,3.0889,0;1.4613,6.7328,0;.6545,6.142,0;.0637,6.9489,0;.8706,7.5396,0;-.6207,7.997,0;1.2917,11.2716,0;
Duplicates	CHEMBL5188467_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188467_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188467_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188467_p7.sdf