CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193697_p7 (2536222)

Formula C₂₅H₂₆N₅O₃

MW 444.51

InChIKey YWGNVCOZCXFVOR-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 117.86701

PM7_Total_Energy_ev -5231.85338

PM7_Electronic_Energy_ev -43435.06084

PM7_Dipole_Debye 38.26117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.844

PM7_LUMO_Energy_ev -4.184

PM7_COSMO_Area_square_ang 470.7

PM7_COSMO_Volue_cubic_ang 526.49

PM7_Electron_Affinity_ev 4.184

PM7_Ionization_Energy_ev 9.844

PM7_Energy_Gap_ev 5.66

PM7_Global_Hardness_ev 2.83

PM7_Global_Softness_ev 0.35335689045936397

PM7_Chemical_Potential_ev -7.014

PM7_Electronigativity_ev 7.014

PM7_Back_Donation_Energy_ev -0.7075

PM7_Electrophilicity_ev 8.691907420494699

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

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

Canonical_SMILES CC(=O)Nc1ccc(cc1)NC(=O)c1cncc(c1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1

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

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

AuxInfo 1/1/N:25,1,2,3,4,7,8,5,6,21,22,23,24,9,10,11,20,12,14,13,15,17,16,19,18,27,26,30,29,28,33,32,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s3d4;s9d11;s5d6;s7d8;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:-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;4.3302,.495,0;3.4605,-1.0063,0;5.2,-.0089,0;4.3303,-1.5102,0;;-.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;5.2044,-1.014,0;-4.9867,-1.8887,0;1.7328,-.0038,0;6.9365,-1.0165,0;-4.1156,-4.3901,0;-5.8504,-4.3926,0;-4.1171,-3.385,0;-5.8519,-3.3875,0;7.8018,-1.5178,0;0,2.0104,0;-4.9823,-4.8989,0;-4.9852,-2.8887,0;2.5995,.495,0;6.0697,-1.5152,0;-5.8534,-1.3899,0;1.7313,-1.0038,0;6.9379,-.0165,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;4.3302,.995,0;3.0268,-1.255,0;5.6326,.2418,0;4.3281,-2.0101,0;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;8.0524,-1.0851,0;7.5512,-1.9504,0;8.2344,-1.7684,0;-4.6596,-5.2808,0;2.6003,.995,0;6.069,-2.0152,0;-5.3039,-5.2817,0;

Duplicates CHEMBL5193697_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193697_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193697_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193697_p7.sdf

Formula	C₂₅H₂₆N₅O₃
MW	444.51
InChIKey	YWGNVCOZCXFVOR-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	117.86701
PM7_Total_Energy_ev	-5231.85338
PM7_Electronic_Energy_ev	-43435.06084
PM7_Dipole_Debye	38.26117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.844
PM7_LUMO_Energy_ev	-4.184
PM7_COSMO_Area_square_ang	470.7
PM7_COSMO_Volue_cubic_ang	526.49
PM7_Electron_Affinity_ev	4.184
PM7_Ionization_Energy_ev	9.844
PM7_Energy_Gap_ev	5.66
PM7_Global_Hardness_ev	2.83
PM7_Global_Softness_ev	0.35335689045936397
PM7_Chemical_Potential_ev	-7.014
PM7_Electronigativity_ev	7.014
PM7_Back_Donation_Energy_ev	-0.7075
PM7_Electrophilicity_ev	8.691907420494699
OPENEYE_Name	~{N}-(4-acetamidophenyl)-5-[4-(piperazin-4-ium-1-carbonyl)phenyl]pyridine-3-carboxamide
SMILES	c1cc(ccc1c2cc(cnc2)C(=O)Nc3ccc(cc3)NC(=O)C)C(=O)N4CC[NH2+]CC4
Canonical_SMILES	CC(=O)Nc1ccc(cc1)NC(=O)c1cncc(c1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1
InChI	1/C25H25N5O3/c1-17(31)28-22-6-8-23(9-7-22)29-24(32)21-14-20(15-27-16-21)18-2-4-19(5-3-18)25(33)30-12-10-26-11-13-30/h2-9,14-16,26H,10-13H2,1H3,(H,28,31)(H,29,32)/p+1/fC25H26N5O3/h26,28-29H/q+1
InChI_3D	1S/C25H25N5O3/c1-17(31)28-22-6-8-23(9-7-22)29-24(32)21-14-20(15-27-16-21)18-2-4-19(5-3-18)25(33)30-12-10-26-11-13-30/h2-9,14-16,26H,10-13H2,1H3,(H,28,31)(H,29,32)/p+1
AuxInfo	1/1/N:25,1,2,3,4,7,8,5,6,21,22,23,24,9,10,11,20,12,14,13,15,17,16,19,18,27,26,30,29,28,33,32,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s3d4;s9d11;s5d6;s7d8;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:-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;4.3302,.495,0;3.4605,-1.0063,0;5.2,-.0089,0;4.3303,-1.5102,0;;-.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;5.2044,-1.014,0;-4.9867,-1.8887,0;1.7328,-.0038,0;6.9365,-1.0165,0;-4.1156,-4.3901,0;-5.8504,-4.3926,0;-4.1171,-3.385,0;-5.8519,-3.3875,0;7.8018,-1.5178,0;0,2.0104,0;-4.9823,-4.8989,0;-4.9852,-2.8887,0;2.5995,.495,0;6.0697,-1.5152,0;-5.8534,-1.3899,0;1.7313,-1.0038,0;6.9379,-.0165,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;4.3302,.995,0;3.0268,-1.255,0;5.6326,.2418,0;4.3281,-2.0101,0;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;8.0524,-1.0851,0;7.5512,-1.9504,0;8.2344,-1.7684,0;-4.6596,-5.2808,0;2.6003,.995,0;6.069,-2.0152,0;-5.3039,-5.2817,0;
Duplicates	CHEMBL5193697_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193697_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193697_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193697_p7.sdf