CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186796_p7 (2528659)

Formula C₂₅H₂₇N₄O₃

MW 431.51

InChIKey WNHJUQLRFUJEME-DPVYGGIDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 2.9586

PSA 76.83

MR 129.586

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.72602

PM7_Total_Energy_ev -5058.17038

PM7_Electronic_Energy_ev -43011.61464

PM7_Dipole_Debye 17.16828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.931

PM7_LUMO_Energy_ev -4.04

PM7_COSMO_Area_square_ang 456.92

PM7_COSMO_Volue_cubic_ang 530.17

PM7_Electron_Affinity_ev 4.04

PM7_Ionization_Energy_ev 10.931

PM7_Energy_Gap_ev 6.891

PM7_Global_Hardness_ev 3.4455

PM7_Global_Softness_ev 0.2902336380786533

PM7_Chemical_Potential_ev -7.4855

PM7_Electronigativity_ev 7.4855

PM7_Back_Donation_Energy_ev -0.861375

PM7_Electrophilicity_ev 8.131288673632273

OPENEYE_Name 2-[5-(4-benzylpiperazin-4-ium-1-carbonyl)pyrimidin-2-yl]-1-(4-methoxyphenyl)ethanone

SMILES c1ccc(cc1)C[NH+]2CCN(CC2)C(=O)c3cnc(nc3)CC(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)C(=O)Cc1ncc(cn1)C(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI 1/C25H26N4O3/c1-32-22-9-7-20(8-10-22)23(30)15-24-26-16-21(17-27-24)25(31)29-13-11-28(12-14-29)18-19-5-3-2-4-6-19/h2-10,16-17H,11-15,18H2,1H3/p+1/fC25H27N4O3/h28H/q+1

InChI_3D 1S/C25H26N4O3/c1-32-22-9-7-20(8-10-22)23(30)15-24-26-16-21(17-27-24)25(31)29-13-11-28(12-14-29)18-19-5-3-2-4-6-19/h2-10,16-17H,11-15,18H2,1H3/p+1

AuxInfo 1/1/N:23,1,2,3,6,7,4,5,8,9,21,22,19,20,25,10,11,24,14,12,13,15,17,16,18,26,27,29,28,30,31,32/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(26,27)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d10s11;d6s7;s8d9;;s12;s13;;;s19;s20;;s14;s16s17;s10d16;d11s16;s18s19s20;s21s22s24;d17;d18;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;/rC:1.5618,-7.5238,0;.5781,-7.7036,0;1.9035,-6.584,0;4.3285,.4976,0;5.2004,1.9976,0;-.0706,-6.9357,0;1.2548,-5.8161,0;5.1976,-.0075,0;6.0694,1.4925,0;0,1.0051,0;.8674,-.4976,0;4.3343,1.4976,0;;.2645,-5.9881,0;6.0725,.4874,0;1.7348,1.0051,0;3.4697,2.0001,0;-1.5143,-.8771,0;-.6449,-2.3735,0;-2.3797,-2.3759,0;-.6435,-3.3786,0;-2.3783,-3.381,0;6.9341,-1.0151,0;-.3809,-5.2241,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;-1.513,-1.8771,0;-1.5102,-3.8873,0;3.4726,3.0001,0;-2.381,-.3783,0;6.937,-.0151,0;1.8845,-7.9058,0;.4093,-8.1742,0;2.3957,-6.4962,0;3.8944,.2495,0;5.2011,2.4976,0;-.5625,-7.0256,0;1.4256,-5.3462,0;5.1947,-.5075,0;6.5024,1.7425,0;-.4337,1.2538,0;.8674,-.9976,0;-.4754,-1.9031,0;-.1523,-2.4592,0;-2.872,-2.4629,0;-2.5505,-1.906,0;-.1514,-3.2901,0;-.47,-3.8475,0;-2.5504,-3.8504,0;-2.8706,-3.2939,0;6.4341,-1.0137,0;7.4341,-1.0166,0;6.9327,-1.5151,0;-.7628,-5.5468,0;.0011,-4.9015,0;2.3535,1.9363,0;2.851,1.0689,0;-1.8318,-4.2701,0;

Duplicates CHEMBL5186796_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186796_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186796_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186796_p7.sdf

Formula	C₂₅H₂₇N₄O₃
MW	431.51
InChIKey	WNHJUQLRFUJEME-DPVYGGIDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	2.9586
PSA	76.83
MR	129.586
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.72602
PM7_Total_Energy_ev	-5058.17038
PM7_Electronic_Energy_ev	-43011.61464
PM7_Dipole_Debye	17.16828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.931
PM7_LUMO_Energy_ev	-4.04
PM7_COSMO_Area_square_ang	456.92
PM7_COSMO_Volue_cubic_ang	530.17
PM7_Electron_Affinity_ev	4.04
PM7_Ionization_Energy_ev	10.931
PM7_Energy_Gap_ev	6.891
PM7_Global_Hardness_ev	3.4455
PM7_Global_Softness_ev	0.2902336380786533
PM7_Chemical_Potential_ev	-7.4855
PM7_Electronigativity_ev	7.4855
PM7_Back_Donation_Energy_ev	-0.861375
PM7_Electrophilicity_ev	8.131288673632273
OPENEYE_Name	2-[5-(4-benzylpiperazin-4-ium-1-carbonyl)pyrimidin-2-yl]-1-(4-methoxyphenyl)ethanone
SMILES	c1ccc(cc1)C[NH+]2CCN(CC2)C(=O)c3cnc(nc3)CC(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)Cc1ncc(cn1)C(=O)N1CC[NH+](CC1)Cc1ccccc1
InChI	1/C25H26N4O3/c1-32-22-9-7-20(8-10-22)23(30)15-24-26-16-21(17-27-24)25(31)29-13-11-28(12-14-29)18-19-5-3-2-4-6-19/h2-10,16-17H,11-15,18H2,1H3/p+1/fC25H27N4O3/h28H/q+1
InChI_3D	1S/C25H26N4O3/c1-32-22-9-7-20(8-10-22)23(30)15-24-26-16-21(17-27-24)25(31)29-13-11-28(12-14-29)18-19-5-3-2-4-6-19/h2-10,16-17H,11-15,18H2,1H3/p+1
AuxInfo	1/1/N:23,1,2,3,6,7,4,5,8,9,21,22,19,20,25,10,11,24,14,12,13,15,17,16,18,26,27,29,28,30,31,32/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(26,27)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d10s11;d6s7;s8d9;;s12;s13;;;s19;s20;;s14;s16s17;s10d16;d11s16;s18s19s20;s21s22s24;d17;d18;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;/rC:1.5618,-7.5238,0;.5781,-7.7036,0;1.9035,-6.584,0;4.3285,.4976,0;5.2004,1.9976,0;-.0706,-6.9357,0;1.2548,-5.8161,0;5.1976,-.0075,0;6.0694,1.4925,0;0,1.0051,0;.8674,-.4976,0;4.3343,1.4976,0;;.2645,-5.9881,0;6.0725,.4874,0;1.7348,1.0051,0;3.4697,2.0001,0;-1.5143,-.8771,0;-.6449,-2.3735,0;-2.3797,-2.3759,0;-.6435,-3.3786,0;-2.3783,-3.381,0;6.9341,-1.0151,0;-.3809,-5.2241,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;-1.513,-1.8771,0;-1.5102,-3.8873,0;3.4726,3.0001,0;-2.381,-.3783,0;6.937,-.0151,0;1.8845,-7.9058,0;.4093,-8.1742,0;2.3957,-6.4962,0;3.8944,.2495,0;5.2011,2.4976,0;-.5625,-7.0256,0;1.4256,-5.3462,0;5.1947,-.5075,0;6.5024,1.7425,0;-.4337,1.2538,0;.8674,-.9976,0;-.4754,-1.9031,0;-.1523,-2.4592,0;-2.872,-2.4629,0;-2.5505,-1.906,0;-.1514,-3.2901,0;-.47,-3.8475,0;-2.5504,-3.8504,0;-2.8706,-3.2939,0;6.4341,-1.0137,0;7.4341,-1.0166,0;6.9327,-1.5151,0;-.7628,-5.5468,0;.0011,-4.9015,0;2.3535,1.9363,0;2.851,1.0689,0;-1.8318,-4.2701,0;
Duplicates	CHEMBL5186796_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186796_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186796_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186796_p7.sdf