CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199685_p7 (2542677)

Formula C₂₅H₂₇N₄O₂

MW 415.51

InChIKey XWFCMZNLRZFPFV-SNWYYFLPNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 4.1626

PSA 78.91

MR 130.652

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.62234

PM7_Total_Energy_ev -4763.59043

PM7_Electronic_Energy_ev -40971.42473

PM7_Dipole_Debye 34.87273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.294

PM7_LUMO_Energy_ev -4.19

PM7_COSMO_Area_square_ang 441.95

PM7_COSMO_Volue_cubic_ang 516.99

PM7_Electron_Affinity_ev 4.19

PM7_Ionization_Energy_ev 10.294

PM7_Energy_Gap_ev 6.104

PM7_Global_Hardness_ev 3.052

PM7_Global_Softness_ev 0.32765399737876805

PM7_Chemical_Potential_ev -7.242

PM7_Electronigativity_ev 7.242

PM7_Back_Donation_Energy_ev -0.763

PM7_Electrophilicity_ev 8.592163171690695

OPENEYE_Name ~{N}-(2-ethylphenyl)-5-[4-(piperazin-4-ium-1-carbonyl)phenyl]pyridine-3-carboxamide

SMILES c1ccc(c(c1)CC)NC(=O)c2cc(cnc2)c3ccc(cc3)C(=O)N4CC[NH2+]CC4

Canonical_SMILES CCc1ccccc1NC(=O)c1cncc(c1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1

InChI 1/C25H26N4O2/c1-2-18-5-3-4-6-23(18)28-24(30)22-15-21(16-27-17-22)19-7-9-20(10-8-19)25(31)29-13-11-26-12-14-29/h3-10,15-17,26H,2,11-14H2,1H3,(H,28,30)/p+1/fC25H27N4O2/h26,28H/q+1

InChI_3D 1S/C25H26N4O2/c1-2-18-5-3-4-6-23(18)28-24(30)22-15-21(16-27-17-22)19-7-9-20(10-8-19)25(31)29-13-11-26-12-14-29/h3-10,15-17,26H,2,11-14H2,1H3,(H,28,30)/p+1

AuxInfo 1/1/N:24,25,1,2,7,8,3,4,5,6,20,21,22,23,9,10,11,16,12,14,13,15,17,19,18,27,26,29,28,31,30/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;;;s3d4;d9s10s12;s5d6;s9d11;d7;d8s16;s14;s15;;;s20;s21;;s16s24;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;s27;s29;s27;/rC:4.3362,-2.5127,0;4.3406,-1.5127,0;-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;3.4709,-3.014,0;3.4708,-1.0088,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;-3.4724,-1.0115,0;.8675,.4975,0;2.6011,-2.5101,0;2.5966,-1.505,0;-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;.8706,-3.5127,0;1.7358,-3.0114,0;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;4.7689,-2.7634,0;4.7743,-1.264,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;3.4709,-3.514,0;3.473,-.5089,0;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;.6199,-3.0801,0;1.1212,-3.9454,0;.4379,-3.7634,0;1.4852,-2.5788,0;1.9865,-3.4441,0;-4.6596,-5.2808,0;1.298,-1.2531,0;-5.3039,-5.2817,0;

Duplicates CHEMBL5199685_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199685_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199685_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199685_p7.sdf

Formula	C₂₅H₂₇N₄O₂
MW	415.51
InChIKey	XWFCMZNLRZFPFV-SNWYYFLPNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	4.1626
PSA	78.91
MR	130.652
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.62234
PM7_Total_Energy_ev	-4763.59043
PM7_Electronic_Energy_ev	-40971.42473
PM7_Dipole_Debye	34.87273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.294
PM7_LUMO_Energy_ev	-4.19
PM7_COSMO_Area_square_ang	441.95
PM7_COSMO_Volue_cubic_ang	516.99
PM7_Electron_Affinity_ev	4.19
PM7_Ionization_Energy_ev	10.294
PM7_Energy_Gap_ev	6.104
PM7_Global_Hardness_ev	3.052
PM7_Global_Softness_ev	0.32765399737876805
PM7_Chemical_Potential_ev	-7.242
PM7_Electronigativity_ev	7.242
PM7_Back_Donation_Energy_ev	-0.763
PM7_Electrophilicity_ev	8.592163171690695
OPENEYE_Name	~{N}-(2-ethylphenyl)-5-[4-(piperazin-4-ium-1-carbonyl)phenyl]pyridine-3-carboxamide
SMILES	c1ccc(c(c1)CC)NC(=O)c2cc(cnc2)c3ccc(cc3)C(=O)N4CC[NH2+]CC4
Canonical_SMILES	CCc1ccccc1NC(=O)c1cncc(c1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1
InChI	1/C25H26N4O2/c1-2-18-5-3-4-6-23(18)28-24(30)22-15-21(16-27-17-22)19-7-9-20(10-8-19)25(31)29-13-11-26-12-14-29/h3-10,15-17,26H,2,11-14H2,1H3,(H,28,30)/p+1/fC25H27N4O2/h26,28H/q+1
InChI_3D	1S/C25H26N4O2/c1-2-18-5-3-4-6-23(18)28-24(30)22-15-21(16-27-17-22)19-7-9-20(10-8-19)25(31)29-13-11-26-12-14-29/h3-10,15-17,26H,2,11-14H2,1H3,(H,28,30)/p+1
AuxInfo	1/1/N:24,25,1,2,7,8,3,4,5,6,20,21,22,23,9,10,11,16,12,14,13,15,17,19,18,27,26,29,28,31,30/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;;;s3d4;d9s10s12;s5d6;s9d11;d7;d8s16;s14;s15;;;s20;s21;;s16s24;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;s27;s29;s27;/rC:4.3362,-2.5127,0;4.3406,-1.5127,0;-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;3.4709,-3.014,0;3.4708,-1.0088,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;-3.4724,-1.0115,0;.8675,.4975,0;2.6011,-2.5101,0;2.5966,-1.505,0;-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;.8706,-3.5127,0;1.7358,-3.0114,0;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;4.7689,-2.7634,0;4.7743,-1.264,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;3.4709,-3.514,0;3.473,-.5089,0;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;.6199,-3.0801,0;1.1212,-3.9454,0;.4379,-3.7634,0;1.4852,-2.5788,0;1.9865,-3.4441,0;-4.6596,-5.2808,0;1.298,-1.2531,0;-5.3039,-5.2817,0;
Duplicates	CHEMBL5199685_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199685_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199685_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199685_p7.sdf