CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197765_p7 (2540656)

Formula C₂₆H₃₆N₅O₃

MW 466.6

InChIKey JYOZWHIPVNJVRU-FZLLWHDONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 2.8654

PSA 80.07

MR 141.676

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.63918

PM7_Total_Energy_ev -5489.27144

PM7_Electronic_Energy_ev -56152.30721

PM7_Dipole_Debye 18.68844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.401

PM7_LUMO_Energy_ev -3.516

PM7_COSMO_Area_square_ang 446.85

PM7_COSMO_Volue_cubic_ang 603.56

PM7_Electron_Affinity_ev 3.516

PM7_Ionization_Energy_ev 11.401

PM7_Energy_Gap_ev 7.885

PM7_Global_Hardness_ev 3.9425

PM7_Global_Softness_ev 0.2536461636017755

PM7_Chemical_Potential_ev -7.4585

PM7_Electronigativity_ev 7.4585

PM7_Back_Donation_Energy_ev -0.985625

PM7_Electrophilicity_ev 7.055069403931515

OPENEYE_Name ~{N}-[2-[4-[4-[[(4~{S})-4-isobutyl-2-oxo-piperazin-4-ium-1-yl]methyl]-3-methyl-phenyl]pyrimidin-5-yl]oxyethyl]-~{N}-methyl-prop-2-enamide

SMILES c1cc(c(cc1c2c(cncn2)OCCN(C(=O)C=C)C)C)CN3C(=O)C[NH+](CC3)CC(C)C

Canonical_SMILES C=CC(=O)N(CCOc1cncnc1c1ccc(c(c1)C)CN1CC[N@@H+](CC1=O)CC(C)C)C

InChI 1/C26H35N5O3/c1-6-24(32)29(5)11-12-34-23-14-27-18-28-26(23)21-7-8-22(20(4)13-21)16-31-10-9-30(15-19(2)3)17-25(31)33/h6-8,13-14,18-19H,1,9-12,15-17H2,2-5H3/p+1/fC26H36N5O3/h30H/q+1

InChI_3D 1S/C26H35N5O3/c1-6-24(32)29(5)11-12-34-23-14-27-18-28-26(23)21-7-8-22(20(4)13-21)16-31-10-9-30(15-19(2)3)17-25(31)33/h6-8,13-14,18-19H,1,9-12,15-17H2,2-5H3/p+1

AuxInfo 1/1/N:12,19,20,18,21,13,1,2,17,16,24,25,3,4,23,22,15,5,26,8,6,7,9,14,11,10,27,28,31,30,29,33,32,34/E:(2,3)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s2;s3d7;d4;s6s9;;;d12;s13;s11;;s16;s8;;;;s7;;;s24;s19s20s23;s4d5;s5d10;s11s16s22;s15s17s23;s14s21s24;d11;d14;s9s25;s1;s2;s3;s4;s5;s12;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;/rC:.0021,-1.9989,0;-.0023,-2.9989,0;1.7372,-2.0015,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8675,-3.5028,0;1.7417,-3.0066,0;;.8674,-.4976,0;-.0109,-5.9965,0;-2.6029,3.4964,0;-2.6015,2.4964,0;-3.4669,1.9952,0;-.0153,-7.0016,0;1.7239,-6.0041,0;1.7195,-7.0092,0;2.607,-3.5079,0;-.1691,-10.2559,0;-1.5787,-10.3703,0;-4.3308,.494,0;.8631,-4.5027,0;-.2835,-8.8463,0;-2.5988,.4964,0;-1.732,-.0024,0;-.9311,-9.6083,0;.8674,1.5126,0;1.7348,0,0;.8587,-5.5027,0;.8499,-7.5129,0;-3.4655,.9952,0;-.874,-5.4915,0;-4.3336,2.494,0;-.8653,-.5012,0;-.4306,-1.7482,0;-.436,-3.2476,0;2.1698,-1.7508,0;-.4337,1.2538,0;2.1685,1.2538,0;-2.1702,3.747,0;-3.0363,3.7458,0;-2.1682,2.247,0;-.5071,-6.9117,0;-.1902,-7.47,0;2.216,-6.0927,0;1.8961,-5.5347,0;1.8902,-7.4792,0;2.2121,-6.9236,0;2.3563,-3.9405,0;2.8576,-3.0752,0;3.0396,-3.7585,0;-.4929,-10.6369,0;.1547,-9.875,0;.2118,-10.5797,0;-1.1977,-10.6941,0;-1.9597,-10.0465,0;-1.9025,-10.7513,0;-4.5814,.9267,0;-4.0802,.0613,0;-4.7635,.2434,0;.3631,-4.5005,0;1.3631,-4.5049,0;.0975,-9.1702,0;-.6645,-8.5225,0;-2.3494,.9298,0;-2.8482,.063,0;-1.9815,-.4358,0;-1.4826,.431,0;-1.3121,-9.2845,0;1.1703,-7.8967,0;

Duplicates CHEMBL5197765_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197765_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197765_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197765_p7.sdf

Formula	C₂₆H₃₆N₅O₃
MW	466.6
InChIKey	JYOZWHIPVNJVRU-FZLLWHDONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	2.8654
PSA	80.07
MR	141.676
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.63918
PM7_Total_Energy_ev	-5489.27144
PM7_Electronic_Energy_ev	-56152.30721
PM7_Dipole_Debye	18.68844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.401
PM7_LUMO_Energy_ev	-3.516
PM7_COSMO_Area_square_ang	446.85
PM7_COSMO_Volue_cubic_ang	603.56
PM7_Electron_Affinity_ev	3.516
PM7_Ionization_Energy_ev	11.401
PM7_Energy_Gap_ev	7.885
PM7_Global_Hardness_ev	3.9425
PM7_Global_Softness_ev	0.2536461636017755
PM7_Chemical_Potential_ev	-7.4585
PM7_Electronigativity_ev	7.4585
PM7_Back_Donation_Energy_ev	-0.985625
PM7_Electrophilicity_ev	7.055069403931515
OPENEYE_Name	~{N}-[2-[4-[4-[[(4~{S})-4-isobutyl-2-oxo-piperazin-4-ium-1-yl]methyl]-3-methyl-phenyl]pyrimidin-5-yl]oxyethyl]-~{N}-methyl-prop-2-enamide
SMILES	c1cc(c(cc1c2c(cncn2)OCCN(C(=O)C=C)C)C)CN3C(=O)C[NH+](CC3)CC(C)C
Canonical_SMILES	C=CC(=O)N(CCOc1cncnc1c1ccc(c(c1)C)CN1CC[N@@H+](CC1=O)CC(C)C)C
InChI	1/C26H35N5O3/c1-6-24(32)29(5)11-12-34-23-14-27-18-28-26(23)21-7-8-22(20(4)13-21)16-31-10-9-30(15-19(2)3)17-25(31)33/h6-8,13-14,18-19H,1,9-12,15-17H2,2-5H3/p+1/fC26H36N5O3/h30H/q+1
InChI_3D	1S/C26H35N5O3/c1-6-24(32)29(5)11-12-34-23-14-27-18-28-26(23)21-7-8-22(20(4)13-21)16-31-10-9-30(15-19(2)3)17-25(31)33/h6-8,13-14,18-19H,1,9-12,15-17H2,2-5H3/p+1
AuxInfo	1/1/N:12,19,20,18,21,13,1,2,17,16,24,25,3,4,23,22,15,5,26,8,6,7,9,14,11,10,27,28,31,30,29,33,32,34/E:(2,3)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s2;s3d7;d4;s6s9;;;d12;s13;s11;;s16;s8;;;;s7;;;s24;s19s20s23;s4d5;s5d10;s11s16s22;s15s17s23;s14s21s24;d11;d14;s9s25;s1;s2;s3;s4;s5;s12;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;/rC:.0021,-1.9989,0;-.0023,-2.9989,0;1.7372,-2.0015,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8675,-3.5028,0;1.7417,-3.0066,0;;.8674,-.4976,0;-.0109,-5.9965,0;-2.6029,3.4964,0;-2.6015,2.4964,0;-3.4669,1.9952,0;-.0153,-7.0016,0;1.7239,-6.0041,0;1.7195,-7.0092,0;2.607,-3.5079,0;-.1691,-10.2559,0;-1.5787,-10.3703,0;-4.3308,.494,0;.8631,-4.5027,0;-.2835,-8.8463,0;-2.5988,.4964,0;-1.732,-.0024,0;-.9311,-9.6083,0;.8674,1.5126,0;1.7348,0,0;.8587,-5.5027,0;.8499,-7.5129,0;-3.4655,.9952,0;-.874,-5.4915,0;-4.3336,2.494,0;-.8653,-.5012,0;-.4306,-1.7482,0;-.436,-3.2476,0;2.1698,-1.7508,0;-.4337,1.2538,0;2.1685,1.2538,0;-2.1702,3.747,0;-3.0363,3.7458,0;-2.1682,2.247,0;-.5071,-6.9117,0;-.1902,-7.47,0;2.216,-6.0927,0;1.8961,-5.5347,0;1.8902,-7.4792,0;2.2121,-6.9236,0;2.3563,-3.9405,0;2.8576,-3.0752,0;3.0396,-3.7585,0;-.4929,-10.6369,0;.1547,-9.875,0;.2118,-10.5797,0;-1.1977,-10.6941,0;-1.9597,-10.0465,0;-1.9025,-10.7513,0;-4.5814,.9267,0;-4.0802,.0613,0;-4.7635,.2434,0;.3631,-4.5005,0;1.3631,-4.5049,0;.0975,-9.1702,0;-.6645,-8.5225,0;-2.3494,.9298,0;-2.8482,.063,0;-1.9815,-.4358,0;-1.4826,.431,0;-1.3121,-9.2845,0;1.1703,-7.8967,0;
Duplicates	CHEMBL5197765_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197765_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197765_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197765_p7.sdf