CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189851_p7 (2531988)

Formula C₂₆H₂₉N₄O₂

MW 429.54

InChIKey RTMPCTBWCWBFNW-SIWKVLILNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

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 3.52

logP 4.7236

PSA 78.91

MR 135.459

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.96222

PM7_Total_Energy_ev -4913.64804

PM7_Electronic_Energy_ev -42327.12217

PM7_Dipole_Debye 36.46658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.305

PM7_LUMO_Energy_ev -4.178

PM7_COSMO_Area_square_ang 466.18

PM7_COSMO_Volue_cubic_ang 527.02

PM7_Electron_Affinity_ev 4.178

PM7_Ionization_Energy_ev 10.305

PM7_Energy_Gap_ev 6.127

PM7_Global_Hardness_ev 3.0635

PM7_Global_Softness_ev 0.3264240248082259

PM7_Chemical_Potential_ev -7.2415

PM7_Electronigativity_ev 7.2415

PM7_Back_Donation_Energy_ev -0.765875

PM7_Electrophilicity_ev 8.558727313530277

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

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

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

InChI 1/C26H28N4O2/c1-18(2)21-4-3-5-24(15-21)29-25(31)23-14-22(16-28-17-23)19-6-8-20(9-7-19)26(32)30-12-10-27-11-13-30/h3-9,14-18,27H,10-13H2,1-2H3,(H,29,31)/p+1/fC26H29N4O2/h27,29H/q+1

InChI_3D 1S/C26H28N4O2/c1-18(2)21-4-3-5-24(15-21)29-25(31)23-14-22(16-28-17-23)19-6-8-20(9-7-19)26(32)30-12-10-27-11-13-30/h3-9,14-18,27H,10-13H2,1-2H3,(H,29,31)/p+1

AuxInfo 1/1/N:24,25,1,6,7,2,3,4,5,20,21,22,23,8,9,10,11,26,12,14,16,13,15,17,19,18,28,27,30,29,32,31/E:(1,2)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;;;s2d3;d8s10s12;s4d5;s8d11;s6d9;d7s9;s14;s15;;;s20;s21;;;s16s24s25;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;s25;s26;s28;s30;s28;/rC:4.3406,-1.5127,0;-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;4.3362,-2.5127,0;3.4708,-1.0088,0;;2.6011,-2.5101,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;-3.4724,-1.0115,0;.8675,.4975,0;3.4709,-3.014,0;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;2.4709,-4.764,0;4.4709,-4.764,0;3.4709,-4.764,0;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;4.7743,-1.264,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;4.7689,-2.7634,0;3.473,-.5089,0;0,-.5,0;2.1685,-2.7608,0;-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;2.4709,-4.264,0;2.4709,-5.264,0;1.9709,-4.764,0;4.4709,-5.264,0;4.4709,-4.264,0;4.9709,-4.764,0;3.4709,-5.264,0;-4.6596,-5.2808,0;1.298,-1.2531,0;-5.3039,-5.2817,0;

Duplicates CHEMBL5189851_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189851_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189851_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189851_p7.sdf

Formula	C₂₆H₂₉N₄O₂
MW	429.54
InChIKey	RTMPCTBWCWBFNW-SIWKVLILNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
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	3.52
logP	4.7236
PSA	78.91
MR	135.459
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.96222
PM7_Total_Energy_ev	-4913.64804
PM7_Electronic_Energy_ev	-42327.12217
PM7_Dipole_Debye	36.46658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.305
PM7_LUMO_Energy_ev	-4.178
PM7_COSMO_Area_square_ang	466.18
PM7_COSMO_Volue_cubic_ang	527.02
PM7_Electron_Affinity_ev	4.178
PM7_Ionization_Energy_ev	10.305
PM7_Energy_Gap_ev	6.127
PM7_Global_Hardness_ev	3.0635
PM7_Global_Softness_ev	0.3264240248082259
PM7_Chemical_Potential_ev	-7.2415
PM7_Electronigativity_ev	7.2415
PM7_Back_Donation_Energy_ev	-0.765875
PM7_Electrophilicity_ev	8.558727313530277
OPENEYE_Name	~{N}-(3-isopropylphenyl)-5-[4-(piperazin-4-ium-1-carbonyl)phenyl]pyridine-3-carboxamide
SMILES	c1cc(cc(c1)NC(=O)c2cc(cnc2)c3ccc(cc3)C(=O)N4CC[NH2+]CC4)C(C)C
Canonical_SMILES	O=C(c1cncc(c1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1)Nc1cccc(c1)C(C)C
InChI	1/C26H28N4O2/c1-18(2)21-4-3-5-24(15-21)29-25(31)23-14-22(16-28-17-23)19-6-8-20(9-7-19)26(32)30-12-10-27-11-13-30/h3-9,14-18,27H,10-13H2,1-2H3,(H,29,31)/p+1/fC26H29N4O2/h27,29H/q+1
InChI_3D	1S/C26H28N4O2/c1-18(2)21-4-3-5-24(15-21)29-25(31)23-14-22(16-28-17-23)19-6-8-20(9-7-19)26(32)30-12-10-27-11-13-30/h3-9,14-18,27H,10-13H2,1-2H3,(H,29,31)/p+1
AuxInfo	1/1/N:24,25,1,6,7,2,3,4,5,20,21,22,23,8,9,10,11,26,12,14,16,13,15,17,19,18,28,27,30,29,32,31/E:(1,2)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;;;s2d3;d8s10s12;s4d5;s8d11;s6d9;d7s9;s14;s15;;;s20;s21;;;s16s24s25;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;s25;s26;s28;s30;s28;/rC:4.3406,-1.5127,0;-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;4.3362,-2.5127,0;3.4708,-1.0088,0;;2.6011,-2.5101,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;-3.4724,-1.0115,0;.8675,.4975,0;3.4709,-3.014,0;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;2.4709,-4.764,0;4.4709,-4.764,0;3.4709,-4.764,0;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;4.7743,-1.264,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;4.7689,-2.7634,0;3.473,-.5089,0;0,-.5,0;2.1685,-2.7608,0;-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;2.4709,-4.264,0;2.4709,-5.264,0;1.9709,-4.764,0;4.4709,-5.264,0;4.4709,-4.264,0;4.9709,-4.764,0;3.4709,-5.264,0;-4.6596,-5.2808,0;1.298,-1.2531,0;-5.3039,-5.2817,0;
Duplicates	CHEMBL5189851_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189851_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189851_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189851_p7.sdf