CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189399_p7 (2531470)

Formula C₂₅H₂₄N₅O

MW 410.5

InChIKey XAXMJJCJEMPNRP-UXNDLUQDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 5.3807

PSA 89.36

MR 125.114

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 207.48148

PM7_Total_Energy_ev -4613.99877

PM7_Electronic_Energy_ev -42762.04166

PM7_Dipole_Debye 14.83319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.914

PM7_LUMO_Energy_ev -4.218

PM7_COSMO_Area_square_ang 393.41

PM7_COSMO_Volue_cubic_ang 500.53

PM7_Electron_Affinity_ev 4.218

PM7_Ionization_Energy_ev 10.914

PM7_Energy_Gap_ev 6.696

PM7_Global_Hardness_ev 3.348

PM7_Global_Softness_ev 0.2986857825567503

PM7_Chemical_Potential_ev -7.566

PM7_Electronigativity_ev 7.566

PM7_Back_Donation_Energy_ev -0.837

PM7_Electrophilicity_ev 8.549037634408602

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

SMILES c1ccc2c(c1)c3cc(nc(c3[nH]2)CCc4[nH+]cc[nH]4)C(=O)Nc5c(cccc5C)C

Canonical_SMILES O=C(c1nc(CCc2[nH]cc[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)/p+1/fC25H24N5O/h26-27,30H/q+1

InChI_3D 1S/C25H24N5O/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/h3-9,12-14,26-27,29H,10-11H2,1-2H3,(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:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;3.7853,5.3684,0;

Duplicates CHEMBL5189399_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189399_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189399_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189399_p7.sdf

Formula	C₂₅H₂₄N₅O
MW	410.5
InChIKey	XAXMJJCJEMPNRP-UXNDLUQDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	5.3807
PSA	89.36
MR	125.114
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	207.48148
PM7_Total_Energy_ev	-4613.99877
PM7_Electronic_Energy_ev	-42762.04166
PM7_Dipole_Debye	14.83319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.914
PM7_LUMO_Energy_ev	-4.218
PM7_COSMO_Area_square_ang	393.41
PM7_COSMO_Volue_cubic_ang	500.53
PM7_Electron_Affinity_ev	4.218
PM7_Ionization_Energy_ev	10.914
PM7_Energy_Gap_ev	6.696
PM7_Global_Hardness_ev	3.348
PM7_Global_Softness_ev	0.2986857825567503
PM7_Chemical_Potential_ev	-7.566
PM7_Electronigativity_ev	7.566
PM7_Back_Donation_Energy_ev	-0.837
PM7_Electrophilicity_ev	8.549037634408602
OPENEYE_Name	~{N}-(2,6-dimethylphenyl)-1-[2-(1~{H}-imidazol-3-ium-2-yl)ethyl]-9~{H}-pyrido[3,4-b]indole-3-carboxamide
SMILES	c1ccc2c(c1)c3cc(nc(c3[nH]2)CCc4[nH+]cc[nH]4)C(=O)Nc5c(cccc5C)C
Canonical_SMILES	O=C(c1nc(CCc2[nH]cc[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)/p+1/fC25H24N5O/h26-27,30H/q+1
InChI_3D	1S/C25H24N5O/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/h3-9,12-14,26-27,29H,10-11H2,1-2H3,(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:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;3.7853,5.3684,0;
Duplicates	CHEMBL5189399_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189399_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189399_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189399_p7.sdf