CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190284_p7 (2532476)

Formula C₂₄H₂₅N₄O₃

MW 417.49

InChIKey QJDYODCSGWMEKP-MVUAVNNDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 3.6088

PSA 88.14

MR 127.371

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.02238

PM7_Total_Energy_ev -4908.47804

PM7_Electronic_Energy_ev -40049.57733

PM7_Dipole_Debye 35.02035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.875

PM7_LUMO_Energy_ev -4.18

PM7_COSMO_Area_square_ang 444.47

PM7_COSMO_Volue_cubic_ang 499.48

PM7_Electron_Affinity_ev 4.18

PM7_Ionization_Energy_ev 9.875

PM7_Energy_Gap_ev 5.695

PM7_Global_Hardness_ev 2.8475

PM7_Global_Softness_ev 0.35118525021949076

PM7_Chemical_Potential_ev -7.0275

PM7_Electronigativity_ev 7.0275

PM7_Back_Donation_Energy_ev -0.711875

PM7_Electrophilicity_ev 8.671774582967515

OPENEYE_Name ~{N}-(4-methoxyphenyl)-5-[4-(piperazin-4-ium-1-carbonyl)phenyl]pyridine-3-carboxamide

SMILES c1cc(ccc1c2cc(cnc2)C(=O)Nc3ccc(cc3)OC)C(=O)N4CC[NH2+]CC4

Canonical_SMILES COc1ccc(cc1)NC(=O)c1cncc(c1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1

InChI 1/C24H24N4O3/c1-31-22-8-6-21(7-9-22)27-23(29)20-14-19(15-26-16-20)17-2-4-18(5-3-17)24(30)28-12-10-25-11-13-28/h2-9,14-16,25H,10-13H2,1H3,(H,27,29)/p+1/fC24H25N4O3/h25,27H/q+1

InChI_3D 1S/C24H24N4O3/c1-31-22-8-6-21(7-9-22)27-23(29)20-14-19(15-26-16-20)17-2-4-18(5-3-17)24(30)28-12-10-25-11-13-28/h2-9,14-16,25H,10-13H2,1H3,(H,27,29)/p+1

AuxInfo 1/1/N:24,1,2,3,4,5,6,7,8,20,21,22,23,9,10,11,12,14,13,15,16,17,19,18,26,25,28,27,30,29,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s3d4;s9d11;s5d6;s7d8;s14;s15;;;s20;s21;;d10s11;s20s21;s18s22s23;s16s19;d18;d19;s17s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s26;s28;s26;/rC:-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;2.5923,-2.505,0;3.462,-1.0037,0;3.4621,-3.0089,0;4.3318,-1.5076,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;-3.4724,-1.0115,0;.8675,.4975,0;2.5966,-1.505,0;4.3362,-2.5127,0;-4.9867,-1.8887,0;1.7328,-.0038,0;-4.1156,-4.3901,0;-5.8504,-4.3926,0;-4.1171,-3.385,0;-5.8519,-3.3875,0;5.2001,-4.014,0;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;5.2015,-3.014,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;2.1586,-2.7538,0;3.462,-.5037,0;3.4599,-3.5089,0;4.7644,-1.2569,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6235,-4.3016,0;-3.9421,-4.8591,0;-6.0226,-4.8621,0;-6.3428,-4.3056,0;-3.9476,-2.9146,0;-3.6245,-3.4707,0;-6.3443,-3.4746,0;-6.0227,-2.9176,0;4.7001,-4.0133,0;5.7001,-4.0147,0;5.1994,-4.514,0;-4.6596,-5.2808,0;1.298,-1.2531,0;-5.3039,-5.2817,0;

Duplicates CHEMBL5190284_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190284_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190284_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190284_p7.sdf

Formula	C₂₄H₂₅N₄O₃
MW	417.49
InChIKey	QJDYODCSGWMEKP-MVUAVNNDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	3.6088
PSA	88.14
MR	127.371
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.02238
PM7_Total_Energy_ev	-4908.47804
PM7_Electronic_Energy_ev	-40049.57733
PM7_Dipole_Debye	35.02035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.875
PM7_LUMO_Energy_ev	-4.18
PM7_COSMO_Area_square_ang	444.47
PM7_COSMO_Volue_cubic_ang	499.48
PM7_Electron_Affinity_ev	4.18
PM7_Ionization_Energy_ev	9.875
PM7_Energy_Gap_ev	5.695
PM7_Global_Hardness_ev	2.8475
PM7_Global_Softness_ev	0.35118525021949076
PM7_Chemical_Potential_ev	-7.0275
PM7_Electronigativity_ev	7.0275
PM7_Back_Donation_Energy_ev	-0.711875
PM7_Electrophilicity_ev	8.671774582967515
OPENEYE_Name	~{N}-(4-methoxyphenyl)-5-[4-(piperazin-4-ium-1-carbonyl)phenyl]pyridine-3-carboxamide
SMILES	c1cc(ccc1c2cc(cnc2)C(=O)Nc3ccc(cc3)OC)C(=O)N4CC[NH2+]CC4
Canonical_SMILES	COc1ccc(cc1)NC(=O)c1cncc(c1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1
InChI	1/C24H24N4O3/c1-31-22-8-6-21(7-9-22)27-23(29)20-14-19(15-26-16-20)17-2-4-18(5-3-17)24(30)28-12-10-25-11-13-28/h2-9,14-16,25H,10-13H2,1H3,(H,27,29)/p+1/fC24H25N4O3/h25,27H/q+1
InChI_3D	1S/C24H24N4O3/c1-31-22-8-6-21(7-9-22)27-23(29)20-14-19(15-26-16-20)17-2-4-18(5-3-17)24(30)28-12-10-25-11-13-28/h2-9,14-16,25H,10-13H2,1H3,(H,27,29)/p+1
AuxInfo	1/1/N:24,1,2,3,4,5,6,7,8,20,21,22,23,9,10,11,12,14,13,15,16,17,19,18,26,25,28,27,30,29,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s3d4;s9d11;s5d6;s7d8;s14;s15;;;s20;s21;;d10s11;s20s21;s18s22s23;s16s19;d18;d19;s17s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s26;s28;s26;/rC:-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;2.5923,-2.505,0;3.462,-1.0037,0;3.4621,-3.0089,0;4.3318,-1.5076,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;-3.4724,-1.0115,0;.8675,.4975,0;2.5966,-1.505,0;4.3362,-2.5127,0;-4.9867,-1.8887,0;1.7328,-.0038,0;-4.1156,-4.3901,0;-5.8504,-4.3926,0;-4.1171,-3.385,0;-5.8519,-3.3875,0;5.2001,-4.014,0;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;5.2015,-3.014,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;2.1586,-2.7538,0;3.462,-.5037,0;3.4599,-3.5089,0;4.7644,-1.2569,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6235,-4.3016,0;-3.9421,-4.8591,0;-6.0226,-4.8621,0;-6.3428,-4.3056,0;-3.9476,-2.9146,0;-3.6245,-3.4707,0;-6.3443,-3.4746,0;-6.0227,-2.9176,0;4.7001,-4.0133,0;5.7001,-4.0147,0;5.1994,-4.514,0;-4.6596,-5.2808,0;1.298,-1.2531,0;-5.3039,-5.2817,0;
Duplicates	CHEMBL5190284_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190284_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190284_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190284_p7.sdf