CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190981_p0 (2533249)

Formula C₂₅H₂₅N₅O₃

MW 443.5

InChIKey IZUHYODOMRGZLZ-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 3.4174

PSA 103.43

MR 134.229

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.97551

PM7_Total_Energy_ev -5224.70174

PM7_Electronic_Energy_ev -44789.99862

PM7_Dipole_Debye 5.19955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev -1.198

PM7_COSMO_Area_square_ang 458.98

PM7_COSMO_Volue_cubic_ang 535.45

PM7_Electron_Affinity_ev 1.198

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 7.692

PM7_Global_Hardness_ev 3.846

PM7_Global_Softness_ev 0.26001040041601664

PM7_Chemical_Potential_ev -5.044

PM7_Electronigativity_ev 5.044

PM7_Back_Donation_Energy_ev -0.9615

PM7_Electrophilicity_ev 3.3075839833593346

OPENEYE_Name ~{N}-(2-acetamidophenyl)-5-[4-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide

SMILES c1ccc(c(c1)NC(=O)c2cc(cnc2)c3ccc(cc3)C(=O)N4CCNCC4)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccccc1NC(=O)c1cncc(c1)c1ccc(cc1)C(=O)N1CCNCC1

InChI 1/C25H25N5O3/c1-17(31)28-22-4-2-3-5-23(22)29-24(32)21-14-20(15-27-16-21)18-6-8-19(9-7-18)25(33)30-12-10-26-11-13-30/h2-9,14-16,26H,10-13H2,1H3,(H,28,31)(H,29,32)/f/h28-29H

InChI_3D 1S/C25H25N5O3/c1-17(31)28-22-4-2-3-5-23(22)29-24(32)21-14-20(15-27-16-21)18-6-8-19(9-7-18)25(33)30-12-10-26-11-13-30/h2-9,14-16,26H,10-13H2,1H3,(H,28,31)(H,29,32)

AuxInfo 1/1/N:25,2,1,8,7,3,4,5,6,21,22,23,24,9,10,11,20,12,14,13,15,17,16,19,18,27,26,30,29,28,33,32,31/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;;;s3d4;d9s10s12;s5d6;s9d11;d7;d8s16;s14;s15;;;;s21;s22;s20;d10s11;s21s22;s18s23s24;s16s19;s17s20;d18;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s27;s29;s30;/rC:4.3257,-1.5128,0;5.1954,-1.0191,0;-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;3.4604,-1.0115,0;5.1998,-.0139,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;-3.4724,-1.0115,0;.8675,.4975,0;3.4648,-.0063,0;4.3346,.4976,0;-4.9867,-1.8887,0;1.7328,-.0038,0;5.2105,2.7438,0;-5.8504,-4.4025,0;-4.1156,-4.4,0;-5.8519,-3.3974,0;-4.1171,-3.3949,0;6.0743,2.24,0;0,2.0104,0;-4.9823,-4.8989,0;-4.9852,-2.8887,0;2.5995,.495,0;4.3423,2.2476,0;-5.8534,-1.3899,0;1.7313,-1.0038,0;5.2149,3.7438,0;4.3235,-2.0128,0;5.6269,-1.2716,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;3.0267,-1.2602,0;5.6347,.2329,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.0199,-4.8729,0;-6.343,-4.3169,0;-3.6233,-4.3129,0;-3.9448,-4.8699,0;-6.344,-3.4859,0;-6.0254,-2.9285,0;-3.9449,-2.9255,0;-3.6247,-3.482,0;6.3262,2.6719,0;5.8224,1.8081,0;6.5062,1.9881,0;-4.9816,-5.3989,0;2.6003,.995,0;3.9104,2.4995,0;

Duplicates CHEMBL5190981_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190981_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190981_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190981_p0.sdf

Formula	C₂₅H₂₅N₅O₃
MW	443.5
InChIKey	IZUHYODOMRGZLZ-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	3.4174
PSA	103.43
MR	134.229
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.97551
PM7_Total_Energy_ev	-5224.70174
PM7_Electronic_Energy_ev	-44789.99862
PM7_Dipole_Debye	5.19955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	-1.198
PM7_COSMO_Area_square_ang	458.98
PM7_COSMO_Volue_cubic_ang	535.45
PM7_Electron_Affinity_ev	1.198
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	7.692
PM7_Global_Hardness_ev	3.846
PM7_Global_Softness_ev	0.26001040041601664
PM7_Chemical_Potential_ev	-5.044
PM7_Electronigativity_ev	5.044
PM7_Back_Donation_Energy_ev	-0.9615
PM7_Electrophilicity_ev	3.3075839833593346
OPENEYE_Name	~{N}-(2-acetamidophenyl)-5-[4-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
SMILES	c1ccc(c(c1)NC(=O)c2cc(cnc2)c3ccc(cc3)C(=O)N4CCNCC4)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccccc1NC(=O)c1cncc(c1)c1ccc(cc1)C(=O)N1CCNCC1
InChI	1/C25H25N5O3/c1-17(31)28-22-4-2-3-5-23(22)29-24(32)21-14-20(15-27-16-21)18-6-8-19(9-7-18)25(33)30-12-10-26-11-13-30/h2-9,14-16,26H,10-13H2,1H3,(H,28,31)(H,29,32)/f/h28-29H
InChI_3D	1S/C25H25N5O3/c1-17(31)28-22-4-2-3-5-23(22)29-24(32)21-14-20(15-27-16-21)18-6-8-19(9-7-18)25(33)30-12-10-26-11-13-30/h2-9,14-16,26H,10-13H2,1H3,(H,28,31)(H,29,32)
AuxInfo	1/1/N:25,2,1,8,7,3,4,5,6,21,22,23,24,9,10,11,20,12,14,13,15,17,16,19,18,27,26,30,29,28,33,32,31/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;;;s3d4;d9s10s12;s5d6;s9d11;d7;d8s16;s14;s15;;;;s21;s22;s20;d10s11;s21s22;s18s23s24;s16s19;s17s20;d18;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s27;s29;s30;/rC:4.3257,-1.5128,0;5.1954,-1.0191,0;-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;3.4604,-1.0115,0;5.1998,-.0139,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;-3.4724,-1.0115,0;.8675,.4975,0;3.4648,-.0063,0;4.3346,.4976,0;-4.9867,-1.8887,0;1.7328,-.0038,0;5.2105,2.7438,0;-5.8504,-4.4025,0;-4.1156,-4.4,0;-5.8519,-3.3974,0;-4.1171,-3.3949,0;6.0743,2.24,0;0,2.0104,0;-4.9823,-4.8989,0;-4.9852,-2.8887,0;2.5995,.495,0;4.3423,2.2476,0;-5.8534,-1.3899,0;1.7313,-1.0038,0;5.2149,3.7438,0;4.3235,-2.0128,0;5.6269,-1.2716,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;3.0267,-1.2602,0;5.6347,.2329,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.0199,-4.8729,0;-6.343,-4.3169,0;-3.6233,-4.3129,0;-3.9448,-4.8699,0;-6.344,-3.4859,0;-6.0254,-2.9285,0;-3.9449,-2.9255,0;-3.6247,-3.482,0;6.3262,2.6719,0;5.8224,1.8081,0;6.5062,1.9881,0;-4.9816,-5.3989,0;2.6003,.995,0;3.9104,2.4995,0;
Duplicates	CHEMBL5190981_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190981_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190981_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190981_p0.sdf