CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188786_p7 (2530782)

Formula C₂₆H₃₇N₆O₃

MW 481.62

InChIKey HGYLDYXQKAISMX-BOYPBOTFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 3.0288

PSA 106.09

MR 146.08

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.93229

PM7_Total_Energy_ev -5689.33693

PM7_Electronic_Energy_ev -59055.00102

PM7_Dipole_Debye 18.60355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.237

PM7_LUMO_Energy_ev -3.493

PM7_COSMO_Area_square_ang 458.3

PM7_COSMO_Volue_cubic_ang 614.65

PM7_Electron_Affinity_ev 3.493

PM7_Ionization_Energy_ev 11.237

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -7.365

PM7_Electronigativity_ev 7.365

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 7.004548682851239

OPENEYE_Name ~{N}-[2-[4-amino-6-[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(c(ncn2)N)OCCN(C(=O)C=C)C)C)CN3C(=O)C[NH+](CC3)CC(C)C

Canonical_SMILES C=CC(=O)N(CCOc1c(N)ncnc1c1ccc(c(c1)C)CN1CC[N@@H+](CC1=O)CC(C)C)C

InChI 1/C26H36N6O3/c1-6-22(33)30(5)11-12-35-25-24(28-17-29-26(25)27)20-7-8-21(19(4)13-20)15-32-10-9-31(14-18(2)3)16-23(32)34/h6-8,13,17-18H,1,9-12,14-16H2,2-5H3,(H2,27,28,29)/p+1/fC26H37N6O3/h31H,27H2/q+1

InChI_3D 1S/C26H36N6O3/c1-6-22(33)30(5)11-12-35-25-24(28-17-29-26(25)27)20-7-8-21(19(4)13-20)15-32-10-9-31(14-18(2)3)16-23(32)34/h6-8,13,17-18H,1,9-12,14-16H2,2-5H3,(H2,27,28,29)/p+1

AuxInfo 1/1/N:12,19,20,18,21,13,1,2,17,16,24,25,3,23,22,15,4,26,7,5,6,14,11,9,8,10,31,27,28,32,30,29,34,33,35/E:(2,3)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;;s5d8;s8;;;d12;s13;s11;;s16;s7;;;;s6;;;s24;s19s20s23;d4s9;s4d10;s11s16s22;s15s17s23;s10;s14s21s24;d11;d14;s8s25;s1;s2;s3;s4;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;s31;s31;s30;/rC:-1.5224,2.8757,0;-2.3877,3.377,0;-2.3879,1.3719,0;1.7348,1.0051,0;-1.5181,1.8757,0;-3.2575,2.8732,0;-3.262,1.868,0;;0,1.0051,0;.8674,-.4976,0;-4.9838,4.8758,0;.2246,-5.8747,0;-.6421,-5.3759,0;-.6435,-4.3759,0;-5.8535,5.3796,0;-5.8535,3.3747,0;-6.7231,3.8786,0;-4.1273,1.3668,0;-6.7182,7.8097,0;-7.9979,8.4118,0;-2.3755,-4.3783,0;-4.1228,3.3745,0;-7.3203,6.53,0;-1.5116,-2.8771,0;-1.513,-1.8771,0;-7.6591,7.4709,0;.8674,1.5126,0;1.7348,0,0;-4.9881,3.8758,0;-6.7274,4.8835,0;.8674,-1.4976,0;-1.5102,-3.8771,0;-4.1163,5.3733,0;.2219,-3.8747,0;-1.5143,-.8771,0;-1.0898,3.1264,0;-2.3877,3.877,0;-2.3857,.8719,0;2.1685,1.2538,0;.2253,-6.3747,0;.6573,-5.6241,0;-1.0748,-5.6265,0;-5.5308,5.7616,0;-6.1728,5.7644,0;-6.1751,2.9919,0;-5.5319,2.9918,0;-7.2157,3.9642,0;-6.894,3.4087,0;-4.3779,1.7994,0;-3.8767,.9341,0;-4.56,1.1162,0;-6.5488,7.3392,0;-6.8876,8.2801,0;-6.2478,7.9791,0;-7.5275,8.5811,0;-8.4683,8.2424,0;-8.1673,8.8822,0;-2.1249,-4.811,0;-2.6261,-3.9456,0;-2.8082,-4.6289,0;-3.8721,3.8071,0;-4.3735,2.9418,0;-7.7907,6.3606,0;-6.8499,6.6994,0;-1.0116,-2.8764,0;-2.0116,-2.8778,0;-1.013,-1.8764,0;-2.0129,-1.8778,0;-8.1295,7.3015,0;1.3004,-1.7476,0;.4344,-1.7476,0;-7.2198,4.7965,0;

Duplicates CHEMBL5188786_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188786_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188786_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188786_p7.sdf

Formula	C₂₆H₃₇N₆O₃
MW	481.62
InChIKey	HGYLDYXQKAISMX-BOYPBOTFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	3.0288
PSA	106.09
MR	146.08
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.93229
PM7_Total_Energy_ev	-5689.33693
PM7_Electronic_Energy_ev	-59055.00102
PM7_Dipole_Debye	18.60355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.237
PM7_LUMO_Energy_ev	-3.493
PM7_COSMO_Area_square_ang	458.3
PM7_COSMO_Volue_cubic_ang	614.65
PM7_Electron_Affinity_ev	3.493
PM7_Ionization_Energy_ev	11.237
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-7.365
PM7_Electronigativity_ev	7.365
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	7.004548682851239
OPENEYE_Name	~{N}-[2-[4-amino-6-[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(c(ncn2)N)OCCN(C(=O)C=C)C)C)CN3C(=O)C[NH+](CC3)CC(C)C
Canonical_SMILES	C=CC(=O)N(CCOc1c(N)ncnc1c1ccc(c(c1)C)CN1CC[N@@H+](CC1=O)CC(C)C)C
InChI	1/C26H36N6O3/c1-6-22(33)30(5)11-12-35-25-24(28-17-29-26(25)27)20-7-8-21(19(4)13-20)15-32-10-9-31(14-18(2)3)16-23(32)34/h6-8,13,17-18H,1,9-12,14-16H2,2-5H3,(H2,27,28,29)/p+1/fC26H37N6O3/h31H,27H2/q+1
InChI_3D	1S/C26H36N6O3/c1-6-22(33)30(5)11-12-35-25-24(28-17-29-26(25)27)20-7-8-21(19(4)13-20)15-32-10-9-31(14-18(2)3)16-23(32)34/h6-8,13,17-18H,1,9-12,14-16H2,2-5H3,(H2,27,28,29)/p+1
AuxInfo	1/1/N:12,19,20,18,21,13,1,2,17,16,24,25,3,23,22,15,4,26,7,5,6,14,11,9,8,10,31,27,28,32,30,29,34,33,35/E:(2,3)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;;s5d8;s8;;;d12;s13;s11;;s16;s7;;;;s6;;;s24;s19s20s23;d4s9;s4d10;s11s16s22;s15s17s23;s10;s14s21s24;d11;d14;s8s25;s1;s2;s3;s4;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;s31;s31;s30;/rC:-1.5224,2.8757,0;-2.3877,3.377,0;-2.3879,1.3719,0;1.7348,1.0051,0;-1.5181,1.8757,0;-3.2575,2.8732,0;-3.262,1.868,0;;0,1.0051,0;.8674,-.4976,0;-4.9838,4.8758,0;.2246,-5.8747,0;-.6421,-5.3759,0;-.6435,-4.3759,0;-5.8535,5.3796,0;-5.8535,3.3747,0;-6.7231,3.8786,0;-4.1273,1.3668,0;-6.7182,7.8097,0;-7.9979,8.4118,0;-2.3755,-4.3783,0;-4.1228,3.3745,0;-7.3203,6.53,0;-1.5116,-2.8771,0;-1.513,-1.8771,0;-7.6591,7.4709,0;.8674,1.5126,0;1.7348,0,0;-4.9881,3.8758,0;-6.7274,4.8835,0;.8674,-1.4976,0;-1.5102,-3.8771,0;-4.1163,5.3733,0;.2219,-3.8747,0;-1.5143,-.8771,0;-1.0898,3.1264,0;-2.3877,3.877,0;-2.3857,.8719,0;2.1685,1.2538,0;.2253,-6.3747,0;.6573,-5.6241,0;-1.0748,-5.6265,0;-5.5308,5.7616,0;-6.1728,5.7644,0;-6.1751,2.9919,0;-5.5319,2.9918,0;-7.2157,3.9642,0;-6.894,3.4087,0;-4.3779,1.7994,0;-3.8767,.9341,0;-4.56,1.1162,0;-6.5488,7.3392,0;-6.8876,8.2801,0;-6.2478,7.9791,0;-7.5275,8.5811,0;-8.4683,8.2424,0;-8.1673,8.8822,0;-2.1249,-4.811,0;-2.6261,-3.9456,0;-2.8082,-4.6289,0;-3.8721,3.8071,0;-4.3735,2.9418,0;-7.7907,6.3606,0;-6.8499,6.6994,0;-1.0116,-2.8764,0;-2.0116,-2.8778,0;-1.013,-1.8764,0;-2.0129,-1.8778,0;-8.1295,7.3015,0;1.3004,-1.7476,0;.4344,-1.7476,0;-7.2198,4.7965,0;
Duplicates	CHEMBL5188786_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188786_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188786_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188786_p7.sdf