CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190018 (2532182)

Formula C₂₇H₂₄N₄O

MW 420.51

InChIKey MXJBJYWLUBMNFV-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 5.8384

PSA 70.67

MR 129.801

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.39034

PM7_Total_Energy_ev -4679.81207

PM7_Electronic_Energy_ev -43533.13645

PM7_Dipole_Debye 7.2124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.42

PM7_LUMO_Energy_ev -0.974

PM7_COSMO_Area_square_ang 406.21

PM7_COSMO_Volue_cubic_ang 517.22

PM7_Electron_Affinity_ev 0.974

PM7_Ionization_Energy_ev 8.42

PM7_Energy_Gap_ev 7.446

PM7_Global_Hardness_ev 3.723

PM7_Global_Softness_ev 0.2686005909213

PM7_Chemical_Potential_ev -4.697

PM7_Electronigativity_ev 4.697

PM7_Back_Donation_Energy_ev -0.93075

PM7_Electrophilicity_ev 2.9629074670964277

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

SMILES c1ccc2c(c1)c3cc(nc(c3[nH]2)CCc4cccnc4)C(=O)Nc5c(cccc5C)C

Canonical_SMILES O=C(c1nc(CCc2cccnc2)c2c(c1)c1ccccc1[nH]2)Nc1c(C)cccc1C

InChI 1/C27H24N4O/c1-17-7-5-8-18(2)25(17)31-27(32)24-15-21-20-10-3-4-11-22(20)30-26(21)23(29-24)13-12-19-9-6-14-28-16-19/h3-11,14-16,30H,12-13H2,1-2H3,(H,31,32)/f/h31H

InChI_3D 1S/C27H24N4O/c1-17-7-5-8-18(2)25(17)31-27(32)24-15-21-20-10-3-4-11-22(20)30-26(21)23(29-24)13-12-19-9-6-14-28-16-19/h3-11,14-16,30H,12-13H2,1-2H3,(H,31,32)

AuxInfo 1/1/N:24,25,1,2,3,4,6,7,8,5,9,26,27,11,10,12,16,17,15,13,14,18,22,21,20,19,23,28,29,30,31,32/E:(1,2)(7,8)(17,18)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s3;d4;s2;;s4;;d5;d10s13;s8d12;s6;d7;d9s13;s14;d16s17;s10;d19;s21;s16;s17;s15;s22s26;d11s12;d21s22;s18s19;s20s23;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s30;s31;/rC:;-.3143,.9606,0;7.1831,-4.4892,0;4.5095,6.2546,0;.9816,-.2059,0;7.4954,-3.5392,0;6.2054,-4.6993,0;4.2052,5.302,0;.3605,1.7075,0;3.3258,-.2052,0;5.4922,6.4657,0;5.8566,4.7694,0;1.6513,.5386,0;2.6563,.5419,0;4.8738,4.5583,0;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;4.9782,-.7423,0;7.1357,-1.8418,0;4.5556,-4.1621,0;4.5654,3.607,0;4.2571,2.6558,0;6.1708,5.7242,0;4.6201,.9615,0;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;4.1736,6.625,0;1.1369,-.6812,0;7.9847,-3.4362,0;6.0513,-5.175,0;3.7164,5.197,0;.2068,2.1833,0;3.1701,-.6803,0;5.6443,6.942,0;6.1908,4.3975,0;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;5.0411,3.4529,0;4.0898,3.7612,0;3.7814,2.8099,0;4.7327,2.5016,0;2.1548,2.5893,0;4.1794,-1.7968,0;

Duplicates CHEMBL5190018

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190018.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190018.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190018.sdf

Formula	C₂₇H₂₄N₄O
MW	420.51
InChIKey	MXJBJYWLUBMNFV-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	5.8384
PSA	70.67
MR	129.801
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.39034
PM7_Total_Energy_ev	-4679.81207
PM7_Electronic_Energy_ev	-43533.13645
PM7_Dipole_Debye	7.2124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.42
PM7_LUMO_Energy_ev	-0.974
PM7_COSMO_Area_square_ang	406.21
PM7_COSMO_Volue_cubic_ang	517.22
PM7_Electron_Affinity_ev	0.974
PM7_Ionization_Energy_ev	8.42
PM7_Energy_Gap_ev	7.446
PM7_Global_Hardness_ev	3.723
PM7_Global_Softness_ev	0.2686005909213
PM7_Chemical_Potential_ev	-4.697
PM7_Electronigativity_ev	4.697
PM7_Back_Donation_Energy_ev	-0.93075
PM7_Electrophilicity_ev	2.9629074670964277
OPENEYE_Name	~{N}-(2,6-dimethylphenyl)-1-[2-(3-pyridyl)ethyl]-9~{H}-pyrido[3,4-b]indole-3-carboxamide
SMILES	c1ccc2c(c1)c3cc(nc(c3[nH]2)CCc4cccnc4)C(=O)Nc5c(cccc5C)C
Canonical_SMILES	O=C(c1nc(CCc2cccnc2)c2c(c1)c1ccccc1[nH]2)Nc1c(C)cccc1C
InChI	1/C27H24N4O/c1-17-7-5-8-18(2)25(17)31-27(32)24-15-21-20-10-3-4-11-22(20)30-26(21)23(29-24)13-12-19-9-6-14-28-16-19/h3-11,14-16,30H,12-13H2,1-2H3,(H,31,32)/f/h31H
InChI_3D	1S/C27H24N4O/c1-17-7-5-8-18(2)25(17)31-27(32)24-15-21-20-10-3-4-11-22(20)30-26(21)23(29-24)13-12-19-9-6-14-28-16-19/h3-11,14-16,30H,12-13H2,1-2H3,(H,31,32)
AuxInfo	1/1/N:24,25,1,2,3,4,6,7,8,5,9,26,27,11,10,12,16,17,15,13,14,18,22,21,20,19,23,28,29,30,31,32/E:(1,2)(7,8)(17,18)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s3;d4;s2;;s4;;d5;d10s13;s8d12;s6;d7;d9s13;s14;d16s17;s10;d19;s21;s16;s17;s15;s22s26;d11s12;d21s22;s18s19;s20s23;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s30;s31;/rC:;-.3143,.9606,0;7.1831,-4.4892,0;4.5095,6.2546,0;.9816,-.2059,0;7.4954,-3.5392,0;6.2054,-4.6993,0;4.2052,5.302,0;.3605,1.7075,0;3.3258,-.2052,0;5.4922,6.4657,0;5.8566,4.7694,0;1.6513,.5386,0;2.6563,.5419,0;4.8738,4.5583,0;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;4.9782,-.7423,0;7.1357,-1.8418,0;4.5556,-4.1621,0;4.5654,3.607,0;4.2571,2.6558,0;6.1708,5.7242,0;4.6201,.9615,0;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;4.1736,6.625,0;1.1369,-.6812,0;7.9847,-3.4362,0;6.0513,-5.175,0;3.7164,5.197,0;.2068,2.1833,0;3.1701,-.6803,0;5.6443,6.942,0;6.1908,4.3975,0;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;5.0411,3.4529,0;4.0898,3.7612,0;3.7814,2.8099,0;4.7327,2.5016,0;2.1548,2.5893,0;4.1794,-1.7968,0;
Duplicates	CHEMBL5190018
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190018.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190018.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190018.sdf