CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185339_p7 (2527119)

Formula C₂₄H₂₅N₄O₂

MW 401.49

InChIKey FUOQFSWUAQLHHV-MXCJHZFQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 1

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 2.74

logP 3.9086

PSA 78.91

MR 125.845

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.70367

PM7_Total_Energy_ev -4613.66643

PM7_Electronic_Energy_ev -38353.55649

PM7_Dipole_Debye 34.55374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.299

PM7_LUMO_Energy_ev -4.191

PM7_COSMO_Area_square_ang 429

PM7_COSMO_Volue_cubic_ang 493.04

PM7_Electron_Affinity_ev 4.191

PM7_Ionization_Energy_ev 10.299

PM7_Energy_Gap_ev 6.108

PM7_Global_Hardness_ev 3.054

PM7_Global_Softness_ev 0.3274394237066143

PM7_Chemical_Potential_ev -7.245

PM7_Electronigativity_ev 7.245

PM7_Back_Donation_Energy_ev -0.7635

PM7_Electrophilicity_ev 8.593651768172888

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

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

Canonical_SMILES O=C(c1cncc(c1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1)Nc1ccccc1C

InChI 1/C24H24N4O2/c1-17-4-2-3-5-22(17)27-23(29)21-14-20(15-26-16-21)18-6-8-19(9-7-18)24(30)28-12-10-25-11-13-28/h2-9,14-16,25H,10-13H2,1H3,(H,27,29)/p+1/fC24H25N4O2/h25,27H/q+1

InChI_3D 1S/C24H24N4O2/c1-17-4-2-3-5-22(17)27-23(29)21-14-20(15-26-16-21)18-6-8-19(9-7-18)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:24,1,2,7,8,3,4,5,6,20,21,22,23,9,10,11,16,12,14,13,15,17,19,18,26,25,28,27,30,29/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;;;s3d4;d9s10s12;s5d6;s9d11;d7;d8s16;s14;s15;;;s20;s21;s16;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;s26;s28;s26;/rC:5.2044,-1.014,0;4.3391,-1.5153,0;-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;5.2088,-.014,0;3.4693,-1.0114,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;-3.4724,-1.0115,0;.8675,.4975,0;4.339,.4899,0;3.4648,-.0063,0;-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;4.3434,1.4899,0;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;5.6371,-1.2646,0;4.3391,-2.0153,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;5.6425,.2348,0;3.0367,-1.2621,0;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;3.8434,1.4921,0;4.8434,1.4877,0;4.3456,1.9899,0;-4.6596,-5.2808,0;2.6003,.995,0;-5.3039,-5.2817,0;

Duplicates CHEMBL5185339_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185339_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185339_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185339_p7.sdf

Formula	C₂₄H₂₅N₄O₂
MW	401.49
InChIKey	FUOQFSWUAQLHHV-MXCJHZFQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	1
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	2.74
logP	3.9086
PSA	78.91
MR	125.845
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.70367
PM7_Total_Energy_ev	-4613.66643
PM7_Electronic_Energy_ev	-38353.55649
PM7_Dipole_Debye	34.55374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.299
PM7_LUMO_Energy_ev	-4.191
PM7_COSMO_Area_square_ang	429
PM7_COSMO_Volue_cubic_ang	493.04
PM7_Electron_Affinity_ev	4.191
PM7_Ionization_Energy_ev	10.299
PM7_Energy_Gap_ev	6.108
PM7_Global_Hardness_ev	3.054
PM7_Global_Softness_ev	0.3274394237066143
PM7_Chemical_Potential_ev	-7.245
PM7_Electronigativity_ev	7.245
PM7_Back_Donation_Energy_ev	-0.7635
PM7_Electrophilicity_ev	8.593651768172888
OPENEYE_Name	~{N}-(o-tolyl)-5-[4-(piperazin-4-ium-1-carbonyl)phenyl]pyridine-3-carboxamide
SMILES	c1ccc(c(c1)C)NC(=O)c2cc(cnc2)c3ccc(cc3)C(=O)N4CC[NH2+]CC4
Canonical_SMILES	O=C(c1cncc(c1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1)Nc1ccccc1C
InChI	1/C24H24N4O2/c1-17-4-2-3-5-22(17)27-23(29)21-14-20(15-26-16-21)18-6-8-19(9-7-18)24(30)28-12-10-25-11-13-28/h2-9,14-16,25H,10-13H2,1H3,(H,27,29)/p+1/fC24H25N4O2/h25,27H/q+1
InChI_3D	1S/C24H24N4O2/c1-17-4-2-3-5-22(17)27-23(29)21-14-20(15-26-16-21)18-6-8-19(9-7-18)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:24,1,2,7,8,3,4,5,6,20,21,22,23,9,10,11,16,12,14,13,15,17,19,18,26,25,28,27,30,29/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;;;s3d4;d9s10s12;s5d6;s9d11;d7;d8s16;s14;s15;;;s20;s21;s16;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;s26;s28;s26;/rC:5.2044,-1.014,0;4.3391,-1.5153,0;-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;5.2088,-.014,0;3.4693,-1.0114,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;-3.4724,-1.0115,0;.8675,.4975,0;4.339,.4899,0;3.4648,-.0063,0;-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;4.3434,1.4899,0;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;5.6371,-1.2646,0;4.3391,-2.0153,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;5.6425,.2348,0;3.0367,-1.2621,0;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;3.8434,1.4921,0;4.8434,1.4877,0;4.3456,1.9899,0;-4.6596,-5.2808,0;2.6003,.995,0;-5.3039,-5.2817,0;
Duplicates	CHEMBL5185339_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185339_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185339_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185339_p7.sdf