CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197084_p7 (2539937)

Formula C₂₄H₂₅N₄O₃

MW 417.49

InChIKey KLLYVRFYWMZJOS-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 124.84486

PM7_Total_Energy_ev -4908.57044

PM7_Electronic_Energy_ev -40250.23111

PM7_Dipole_Debye 34.61617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.268

PM7_LUMO_Energy_ev -4.171

PM7_COSMO_Area_square_ang 444.86

PM7_COSMO_Volue_cubic_ang 502.27

PM7_Electron_Affinity_ev 4.171

PM7_Ionization_Energy_ev 10.268

PM7_Energy_Gap_ev 6.097

PM7_Global_Hardness_ev 3.0485

PM7_Global_Softness_ev 0.3280301787764474

PM7_Chemical_Potential_ev -7.2195

PM7_Electronigativity_ev 7.2195

PM7_Back_Donation_Energy_ev -0.762125

PM7_Electrophilicity_ev 8.54866003772347

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

SMILES c1cc(cc(c1)OC)NC(=O)c2cc(cnc2)c3ccc(cc3)C(=O)N4CC[NH2+]CC4

Canonical_SMILES COc1cccc(c1)NC(=O)c1cncc(c1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1

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

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

AuxInfo 1/1/N:24,1,6,7,2,3,4,5,20,21,22,23,8,9,10,11,12,14,13,15,16,17,19,18,26,25,28,27,30,29,31/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;;;s2d3;d8s10s12;s4d5;s8d11;s6d9;d7s9;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:5.1998,-.0063,0;-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;4.3323,.4912,0;5.1998,-1.0115,0;;3.4648,-1.0115,0;-.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;4.3323,-1.5192,0;-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;5.1984,-3.0192,0;0,2.0104,0;-4.9823,-4.8989,0;-4.9852,-2.8887,0;2.5995,.495,0;-5.8534,-1.3899,0;1.7313,-1.0038,0;4.3323,-2.5192,0;5.6325,.2444,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;4.3323,.9912,0;5.6336,-1.2602,0;0,-.5,0;3.0311,-1.2602,0;-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;5.4484,-2.5862,0;4.9484,-3.4522,0;5.6314,-3.2692,0;-4.6596,-5.2808,0;2.6003,.995,0;-5.3039,-5.2817,0;

Duplicates CHEMBL5197084_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197084_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197084_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197084_p7.sdf

Formula	C₂₄H₂₅N₄O₃
MW	417.49
InChIKey	KLLYVRFYWMZJOS-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	124.84486
PM7_Total_Energy_ev	-4908.57044
PM7_Electronic_Energy_ev	-40250.23111
PM7_Dipole_Debye	34.61617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.268
PM7_LUMO_Energy_ev	-4.171
PM7_COSMO_Area_square_ang	444.86
PM7_COSMO_Volue_cubic_ang	502.27
PM7_Electron_Affinity_ev	4.171
PM7_Ionization_Energy_ev	10.268
PM7_Energy_Gap_ev	6.097
PM7_Global_Hardness_ev	3.0485
PM7_Global_Softness_ev	0.3280301787764474
PM7_Chemical_Potential_ev	-7.2195
PM7_Electronigativity_ev	7.2195
PM7_Back_Donation_Energy_ev	-0.762125
PM7_Electrophilicity_ev	8.54866003772347
OPENEYE_Name	~{N}-(3-methoxyphenyl)-5-[4-(piperazin-4-ium-1-carbonyl)phenyl]pyridine-3-carboxamide
SMILES	c1cc(cc(c1)OC)NC(=O)c2cc(cnc2)c3ccc(cc3)C(=O)N4CC[NH2+]CC4
Canonical_SMILES	COc1cccc(c1)NC(=O)c1cncc(c1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1
InChI	1/C24H24N4O3/c1-31-22-4-2-3-21(14-22)27-23(29)20-13-19(15-26-16-20)17-5-7-18(8-6-17)24(30)28-11-9-25-10-12-28/h2-8,13-16,25H,9-12H2,1H3,(H,27,29)/p+1/fC24H25N4O3/h25,27H/q+1
InChI_3D	1S/C24H24N4O3/c1-31-22-4-2-3-21(14-22)27-23(29)20-13-19(15-26-16-20)17-5-7-18(8-6-17)24(30)28-11-9-25-10-12-28/h2-8,13-16,25H,9-12H2,1H3,(H,27,29)/p+1
AuxInfo	1/1/N:24,1,6,7,2,3,4,5,20,21,22,23,8,9,10,11,12,14,13,15,16,17,19,18,26,25,28,27,30,29,31/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;;;s2d3;d8s10s12;s4d5;s8d11;s6d9;d7s9;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:5.1998,-.0063,0;-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;4.3323,.4912,0;5.1998,-1.0115,0;;3.4648,-1.0115,0;-.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;4.3323,-1.5192,0;-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;5.1984,-3.0192,0;0,2.0104,0;-4.9823,-4.8989,0;-4.9852,-2.8887,0;2.5995,.495,0;-5.8534,-1.3899,0;1.7313,-1.0038,0;4.3323,-2.5192,0;5.6325,.2444,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;4.3323,.9912,0;5.6336,-1.2602,0;0,-.5,0;3.0311,-1.2602,0;-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;5.4484,-2.5862,0;4.9484,-3.4522,0;5.6314,-3.2692,0;-4.6596,-5.2808,0;2.6003,.995,0;-5.3039,-5.2817,0;
Duplicates	CHEMBL5197084_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197084_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197084_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197084_p7.sdf