CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189851_p0 (2531987)

Formula C₂₆H₂₈N₄O₂

MW 428.53

InChIKey RTMPCTBWCWBFNW-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 4.5094

PSA 74.33

MR 134.496

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.98533

PM7_Total_Energy_ev -4906.7427

PM7_Electronic_Energy_ev -41892.8453

PM7_Dipole_Debye 5.28668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.011

PM7_LUMO_Energy_ev -1.058

PM7_COSMO_Area_square_ang 464.81

PM7_COSMO_Volue_cubic_ang 522.71

PM7_Electron_Affinity_ev 1.058

PM7_Ionization_Energy_ev 9.011

PM7_Energy_Gap_ev 7.953

PM7_Global_Hardness_ev 3.9765

PM7_Global_Softness_ev 0.2514774299006664

PM7_Chemical_Potential_ev -5.0345

PM7_Electronigativity_ev 5.0345

PM7_Back_Donation_Energy_ev -0.994125

PM7_Electrophilicity_ev 3.1869973909216647

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

SMILES c1cc(cc(c1)NC(=O)c2cc(cnc2)c3ccc(cc3)C(=O)N4CCNCC4)C(C)C

Canonical_SMILES O=C(c1cncc(c1)c1ccc(cc1)C(=O)N1CCNCC1)Nc1cccc(c1)C(C)C

InChI 1/C26H28N4O2/c1-18(2)21-4-3-5-24(15-21)29-25(31)23-14-22(16-28-17-23)19-6-8-20(9-7-19)26(32)30-12-10-27-11-13-30/h3-9,14-18,27H,10-13H2,1-2H3,(H,29,31)/f/h29H

InChI_3D 1S/C26H28N4O2/c1-18(2)21-4-3-5-24(15-21)29-25(31)23-14-22(16-28-17-23)19-6-8-20(9-7-19)26(32)30-12-10-27-11-13-30/h3-9,14-18,27H,10-13H2,1-2H3,(H,29,31)

AuxInfo 1/1/N:24,25,1,6,7,2,3,4,5,20,21,22,23,8,9,10,11,26,12,14,16,13,15,17,19,18,28,27,30,29,32,31/E:(1,2)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;;;s2d3;d8s10s12;s4d5;s8d11;s6d9;d7s9;s14;s15;;;s20;s21;;;s16s24s25;d10s11;s20s21;s18s22s23;s17s19;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s28;s30;/rC:4.3406,-1.5127,0;-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;4.3362,-2.5127,0;3.4708,-1.0088,0;;2.6011,-2.5101,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;-3.4724,-1.0115,0;.8675,.4975,0;3.4709,-3.014,0;2.5966,-1.505,0;-4.9867,-1.8887,0;1.7328,-.0038,0;-5.8504,-4.4025,0;-4.1156,-4.4,0;-5.8519,-3.3974,0;-4.1171,-3.3949,0;2.4709,-4.764,0;4.4709,-4.764,0;3.4709,-4.764,0;0,2.0104,0;-4.9823,-4.8989,0;-4.9852,-2.8887,0;1.7313,-1.0038,0;-5.8534,-1.3899,0;2.5995,.495,0;4.7743,-1.264,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;4.7689,-2.7634,0;3.473,-.5089,0;0,-.5,0;2.1685,-2.7608,0;-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;2.4709,-4.264,0;2.4709,-5.264,0;1.9709,-4.764,0;4.4709,-5.264,0;4.4709,-4.264,0;4.9709,-4.764,0;3.4709,-5.264,0;-4.9816,-5.3989,0;1.298,-1.2531,0;

Duplicates CHEMBL5189851_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189851_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189851_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189851_p0.sdf

Formula	C₂₆H₂₈N₄O₂
MW	428.53
InChIKey	RTMPCTBWCWBFNW-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	4.5094
PSA	74.33
MR	134.496
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.98533
PM7_Total_Energy_ev	-4906.7427
PM7_Electronic_Energy_ev	-41892.8453
PM7_Dipole_Debye	5.28668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.011
PM7_LUMO_Energy_ev	-1.058
PM7_COSMO_Area_square_ang	464.81
PM7_COSMO_Volue_cubic_ang	522.71
PM7_Electron_Affinity_ev	1.058
PM7_Ionization_Energy_ev	9.011
PM7_Energy_Gap_ev	7.953
PM7_Global_Hardness_ev	3.9765
PM7_Global_Softness_ev	0.2514774299006664
PM7_Chemical_Potential_ev	-5.0345
PM7_Electronigativity_ev	5.0345
PM7_Back_Donation_Energy_ev	-0.994125
PM7_Electrophilicity_ev	3.1869973909216647
OPENEYE_Name	~{N}-(3-isopropylphenyl)-5-[4-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
SMILES	c1cc(cc(c1)NC(=O)c2cc(cnc2)c3ccc(cc3)C(=O)N4CCNCC4)C(C)C
Canonical_SMILES	O=C(c1cncc(c1)c1ccc(cc1)C(=O)N1CCNCC1)Nc1cccc(c1)C(C)C
InChI	1/C26H28N4O2/c1-18(2)21-4-3-5-24(15-21)29-25(31)23-14-22(16-28-17-23)19-6-8-20(9-7-19)26(32)30-12-10-27-11-13-30/h3-9,14-18,27H,10-13H2,1-2H3,(H,29,31)/f/h29H
InChI_3D	1S/C26H28N4O2/c1-18(2)21-4-3-5-24(15-21)29-25(31)23-14-22(16-28-17-23)19-6-8-20(9-7-19)26(32)30-12-10-27-11-13-30/h3-9,14-18,27H,10-13H2,1-2H3,(H,29,31)
AuxInfo	1/1/N:24,25,1,6,7,2,3,4,5,20,21,22,23,8,9,10,11,26,12,14,16,13,15,17,19,18,28,27,30,29,32,31/E:(1,2)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;;;s2d3;d8s10s12;s4d5;s8d11;s6d9;d7s9;s14;s15;;;s20;s21;;;s16s24s25;d10s11;s20s21;s18s22s23;s17s19;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s28;s30;/rC:4.3406,-1.5127,0;-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;4.3362,-2.5127,0;3.4708,-1.0088,0;;2.6011,-2.5101,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;-3.4724,-1.0115,0;.8675,.4975,0;3.4709,-3.014,0;2.5966,-1.505,0;-4.9867,-1.8887,0;1.7328,-.0038,0;-5.8504,-4.4025,0;-4.1156,-4.4,0;-5.8519,-3.3974,0;-4.1171,-3.3949,0;2.4709,-4.764,0;4.4709,-4.764,0;3.4709,-4.764,0;0,2.0104,0;-4.9823,-4.8989,0;-4.9852,-2.8887,0;1.7313,-1.0038,0;-5.8534,-1.3899,0;2.5995,.495,0;4.7743,-1.264,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;4.7689,-2.7634,0;3.473,-.5089,0;0,-.5,0;2.1685,-2.7608,0;-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;2.4709,-4.264,0;2.4709,-5.264,0;1.9709,-4.764,0;4.4709,-5.264,0;4.4709,-4.264,0;4.9709,-4.764,0;3.4709,-5.264,0;-4.9816,-5.3989,0;1.298,-1.2531,0;
Duplicates	CHEMBL5189851_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189851_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189851_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189851_p0.sdf