CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195098_p7 (2537771)

Formula C₂₅H₂₆N₅O₃

MW 444.51

InChIKey BNVBNWJKAJNAED-ITFKULGZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 3.6316

PSA 108.01

MR 135.192

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.80051

PM7_Total_Energy_ev -5231.89722

PM7_Electronic_Energy_ev -43728.23808

PM7_Dipole_Debye 38.36215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.167

PM7_LUMO_Energy_ev -4.206

PM7_COSMO_Area_square_ang 470.67

PM7_COSMO_Volue_cubic_ang 529.47

PM7_Electron_Affinity_ev 4.206

PM7_Ionization_Energy_ev 10.167

PM7_Energy_Gap_ev 5.961

PM7_Global_Hardness_ev 2.9805

PM7_Global_Softness_ev 0.33551417547391377

PM7_Chemical_Potential_ev -7.1865

PM7_Electronigativity_ev 7.1865

PM7_Back_Donation_Energy_ev -0.745125

PM7_Electrophilicity_ev 8.66394602415702

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

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

Canonical_SMILES CC(=O)Nc1cccc(c1)NC(=O)c1cncc(c1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1

InChI 1/C25H25N5O3/c1-17(31)28-22-3-2-4-23(14-22)29-24(32)21-13-20(15-27-16-21)18-5-7-19(8-6-18)25(33)30-11-9-26-10-12-30/h2-8,13-16,26H,9-12H2,1H3,(H,28,31)(H,29,32)/p+1/fC25H26N5O3/h26,28-29H/q+1

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

AuxInfo 1/1/N:25,1,7,6,2,3,4,5,21,22,23,24,8,9,10,11,20,12,14,13,15,17,16,19,18,27,26,30,29,28,33,32,31/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;;;s2d3;d8s10s12;s4d5;s8d11;s6d9;d7s9;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;s27;/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;5.1984,-3.0192,0;-4.1156,-4.3901,0;-5.8504,-4.3926,0;-4.1171,-3.385,0;-5.8519,-3.3875,0;5.1984,-4.0192,0;0,2.0104,0;-4.9823,-4.8989,0;-4.9852,-2.8887,0;2.5995,.495,0;4.3323,-2.5192,0;-5.8534,-1.3899,0;1.7313,-1.0038,0;6.0644,-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;5.6984,-4.0192,0;4.6984,-4.0192,0;5.1984,-4.5192,0;-4.6596,-5.2808,0;2.6003,.995,0;3.8993,-2.7692,0;-5.3039,-5.2817,0;

Duplicates CHEMBL5195098_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195098_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195098_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195098_p7.sdf

Formula	C₂₅H₂₆N₅O₃
MW	444.51
InChIKey	BNVBNWJKAJNAED-ITFKULGZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	3.6316
PSA	108.01
MR	135.192
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.80051
PM7_Total_Energy_ev	-5231.89722
PM7_Electronic_Energy_ev	-43728.23808
PM7_Dipole_Debye	38.36215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.167
PM7_LUMO_Energy_ev	-4.206
PM7_COSMO_Area_square_ang	470.67
PM7_COSMO_Volue_cubic_ang	529.47
PM7_Electron_Affinity_ev	4.206
PM7_Ionization_Energy_ev	10.167
PM7_Energy_Gap_ev	5.961
PM7_Global_Hardness_ev	2.9805
PM7_Global_Softness_ev	0.33551417547391377
PM7_Chemical_Potential_ev	-7.1865
PM7_Electronigativity_ev	7.1865
PM7_Back_Donation_Energy_ev	-0.745125
PM7_Electrophilicity_ev	8.66394602415702
OPENEYE_Name	~{N}-(3-acetamidophenyl)-5-[4-(piperazin-4-ium-1-carbonyl)phenyl]pyridine-3-carboxamide
SMILES	c1cc(cc(c1)NC(=O)C)NC(=O)c2cc(cnc2)c3ccc(cc3)C(=O)N4CC[NH2+]CC4
Canonical_SMILES	CC(=O)Nc1cccc(c1)NC(=O)c1cncc(c1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1
InChI	1/C25H25N5O3/c1-17(31)28-22-3-2-4-23(14-22)29-24(32)21-13-20(15-27-16-21)18-5-7-19(8-6-18)25(33)30-11-9-26-10-12-30/h2-8,13-16,26H,9-12H2,1H3,(H,28,31)(H,29,32)/p+1/fC25H26N5O3/h26,28-29H/q+1
InChI_3D	1S/C25H25N5O3/c1-17(31)28-22-3-2-4-23(14-22)29-24(32)21-13-20(15-27-16-21)18-5-7-19(8-6-18)25(33)30-11-9-26-10-12-30/h2-8,13-16,26H,9-12H2,1H3,(H,28,31)(H,29,32)/p+1
AuxInfo	1/1/N:25,1,7,6,2,3,4,5,21,22,23,24,8,9,10,11,20,12,14,13,15,17,16,19,18,27,26,30,29,28,33,32,31/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;;;s2d3;d8s10s12;s4d5;s8d11;s6d9;d7s9;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;s27;/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;5.1984,-3.0192,0;-4.1156,-4.3901,0;-5.8504,-4.3926,0;-4.1171,-3.385,0;-5.8519,-3.3875,0;5.1984,-4.0192,0;0,2.0104,0;-4.9823,-4.8989,0;-4.9852,-2.8887,0;2.5995,.495,0;4.3323,-2.5192,0;-5.8534,-1.3899,0;1.7313,-1.0038,0;6.0644,-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;5.6984,-4.0192,0;4.6984,-4.0192,0;5.1984,-4.5192,0;-4.6596,-5.2808,0;2.6003,.995,0;3.8993,-2.7692,0;-5.3039,-5.2817,0;
Duplicates	CHEMBL5195098_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195098_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195098_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195098_p7.sdf