CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189399_p0 (2531469)

Formula C₂₅H₂₃N₅O

MW 409.49

InChIKey XAXMJJCJEMPNRP-NVVVNYRMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 5.1665

PSA 86.46

MR 124.152

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.66974

PM7_Total_Energy_ev -4606.75891

PM7_Electronic_Energy_ev -41694.31415

PM7_Dipole_Debye 5.76884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.56

PM7_LUMO_Energy_ev -1.152

PM7_COSMO_Area_square_ang 402.01

PM7_COSMO_Volue_cubic_ang 494.11

PM7_Electron_Affinity_ev 1.152

PM7_Ionization_Energy_ev 8.56

PM7_Energy_Gap_ev 7.408

PM7_Global_Hardness_ev 3.704

PM7_Global_Softness_ev 0.26997840172786175

PM7_Chemical_Potential_ev -4.856

PM7_Electronigativity_ev 4.856

PM7_Back_Donation_Energy_ev -0.926

PM7_Electrophilicity_ev 3.183144708423326

OPENEYE_Name ~{N}-(2,6-dimethylphenyl)-1-[2-(1~{H}-imidazol-2-yl)ethyl]-9~{H}-pyrido[3,4-b]indole-3-carboxamide

SMILES c1ccc2c(c1)c3cc(nc(c3[nH]2)CCc4ncc[nH]4)C(=O)Nc5c(cccc5C)C

Canonical_SMILES O=C(c1nc(CCc2ncc[nH]2)c2c(c1)c1ccccc1[nH]2)Nc1c(C)cccc1C

InChI 1/C25H23N5O/c1-15-6-5-7-16(2)23(15)30-25(31)21-14-18-17-8-3-4-9-19(17)29-24(18)20(28-21)10-11-22-26-12-13-27-22/h3-9,12-14,29H,10-11H2,1-2H3,(H,26,27)(H,30,31)/f/h26,30H

InChI_3D 1S/C25H23N5O/c1-15-6-5-7-16(2)23(15)30-25(31)21-14-18-17-8-3-4-9-19(17)29-24(18)20(28-21)10-11-22-26-12-13-27-22/h3-9,12-14,29H,10-11H2,1-2H3,(H,26,27)(H,30,31)

AuxInfo 1/1/N:22,23,1,2,3,5,6,4,7,24,25,9,10,8,13,14,11,12,15,19,18,20,17,16,21,26,28,27,29,30,31/E:(1,2)(6,7)(12,13)(15,16)(26,27)/F:22,23,1,2,3,5,6,4,7,24,25,10,9,8,13,14,11,12,15,19,18,20,17,16,21,28,26,27,29,30,31/E:(1,2)(6,7)(15,16)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;;d9;d4;d8s11;s5;d6;d7s11;s12;d13s14;s8;d16;;s18;s13;s14;s19;s20s24;s9d20;d18s19;s10s20;s15s16;s17s21;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s29;s30;/rC:;-.3143,.9606,0;7.1831,-4.4892,0;.9816,-.2059,0;7.4954,-3.5392,0;6.2054,-4.6993,0;.3605,1.7075,0;3.3258,-.2052,0;4.8723,6.1801,0;5.8231,5.8705,0;1.6513,.5386,0;2.6563,.5419,0;6.8233,-2.7918,0;5.5332,-3.9519,0;1.3429,1.4971,0;2.9705,1.497,0;5.8388,-2.9943,0;4.3095,.0013,0;3.9487,1.7045,0;4.8738,4.5583,0;4.9782,-.7423,0;7.1357,-1.8418,0;4.5556,-4.1621,0;4.2571,2.6558,0;4.5654,3.607,0;4.2853,5.3688,0;4.6201,.9615,0;5.8286,4.8703,0;2.1552,2.0893,0;4.6686,-1.6931,0;5.9565,-.5349,0;-.3337,-.3724,0;-.8034,1.0645,0;7.5174,-4.8609,0;1.1369,-.6812,0;7.9847,-3.4362,0;6.0513,-5.175,0;.2068,2.1833,0;3.1701,-.6803,0;4.7174,6.6556,0;6.2269,6.1654,0;7.6107,-1.998,0;6.6607,-1.6856,0;7.2919,-1.3668,0;4.4505,-3.6733,0;4.6607,-4.6509,0;4.0667,-4.2672,0;3.7814,2.8099,0;4.7327,2.5016,0;5.0411,3.4529,0;4.0898,3.7612,0;6.2341,4.5778,0;2.1548,2.5893,0;4.1794,-1.7968,0;

Duplicates CHEMBL5189399_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189399_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189399_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189399_p0.sdf

Formula	C₂₅H₂₃N₅O
MW	409.49
InChIKey	XAXMJJCJEMPNRP-NVVVNYRMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	5.1665
PSA	86.46
MR	124.152
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.66974
PM7_Total_Energy_ev	-4606.75891
PM7_Electronic_Energy_ev	-41694.31415
PM7_Dipole_Debye	5.76884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.56
PM7_LUMO_Energy_ev	-1.152
PM7_COSMO_Area_square_ang	402.01
PM7_COSMO_Volue_cubic_ang	494.11
PM7_Electron_Affinity_ev	1.152
PM7_Ionization_Energy_ev	8.56
PM7_Energy_Gap_ev	7.408
PM7_Global_Hardness_ev	3.704
PM7_Global_Softness_ev	0.26997840172786175
PM7_Chemical_Potential_ev	-4.856
PM7_Electronigativity_ev	4.856
PM7_Back_Donation_Energy_ev	-0.926
PM7_Electrophilicity_ev	3.183144708423326
OPENEYE_Name	~{N}-(2,6-dimethylphenyl)-1-[2-(1~{H}-imidazol-2-yl)ethyl]-9~{H}-pyrido[3,4-b]indole-3-carboxamide
SMILES	c1ccc2c(c1)c3cc(nc(c3[nH]2)CCc4ncc[nH]4)C(=O)Nc5c(cccc5C)C
Canonical_SMILES	O=C(c1nc(CCc2ncc[nH]2)c2c(c1)c1ccccc1[nH]2)Nc1c(C)cccc1C
InChI	1/C25H23N5O/c1-15-6-5-7-16(2)23(15)30-25(31)21-14-18-17-8-3-4-9-19(17)29-24(18)20(28-21)10-11-22-26-12-13-27-22/h3-9,12-14,29H,10-11H2,1-2H3,(H,26,27)(H,30,31)/f/h26,30H
InChI_3D	1S/C25H23N5O/c1-15-6-5-7-16(2)23(15)30-25(31)21-14-18-17-8-3-4-9-19(17)29-24(18)20(28-21)10-11-22-26-12-13-27-22/h3-9,12-14,29H,10-11H2,1-2H3,(H,26,27)(H,30,31)
AuxInfo	1/1/N:22,23,1,2,3,5,6,4,7,24,25,9,10,8,13,14,11,12,15,19,18,20,17,16,21,26,28,27,29,30,31/E:(1,2)(6,7)(12,13)(15,16)(26,27)/F:22,23,1,2,3,5,6,4,7,24,25,10,9,8,13,14,11,12,15,19,18,20,17,16,21,28,26,27,29,30,31/E:(1,2)(6,7)(15,16)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;;d9;d4;d8s11;s5;d6;d7s11;s12;d13s14;s8;d16;;s18;s13;s14;s19;s20s24;s9d20;d18s19;s10s20;s15s16;s17s21;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s29;s30;/rC:;-.3143,.9606,0;7.1831,-4.4892,0;.9816,-.2059,0;7.4954,-3.5392,0;6.2054,-4.6993,0;.3605,1.7075,0;3.3258,-.2052,0;4.8723,6.1801,0;5.8231,5.8705,0;1.6513,.5386,0;2.6563,.5419,0;6.8233,-2.7918,0;5.5332,-3.9519,0;1.3429,1.4971,0;2.9705,1.497,0;5.8388,-2.9943,0;4.3095,.0013,0;3.9487,1.7045,0;4.8738,4.5583,0;4.9782,-.7423,0;7.1357,-1.8418,0;4.5556,-4.1621,0;4.2571,2.6558,0;4.5654,3.607,0;4.2853,5.3688,0;4.6201,.9615,0;5.8286,4.8703,0;2.1552,2.0893,0;4.6686,-1.6931,0;5.9565,-.5349,0;-.3337,-.3724,0;-.8034,1.0645,0;7.5174,-4.8609,0;1.1369,-.6812,0;7.9847,-3.4362,0;6.0513,-5.175,0;.2068,2.1833,0;3.1701,-.6803,0;4.7174,6.6556,0;6.2269,6.1654,0;7.6107,-1.998,0;6.6607,-1.6856,0;7.2919,-1.3668,0;4.4505,-3.6733,0;4.6607,-4.6509,0;4.0667,-4.2672,0;3.7814,2.8099,0;4.7327,2.5016,0;5.0411,3.4529,0;4.0898,3.7612,0;6.2341,4.5778,0;2.1548,2.5893,0;4.1794,-1.7968,0;
Duplicates	CHEMBL5189399_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189399_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189399_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189399_p0.sdf