CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188358_p7 (2530335)

Formula C₂₈H₃₃N₈O₃

MW 529.62

InChIKey CZXZJRKJVDKIRZ-JLPUJRNHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.64

logP 4.0804

PSA 111.73

MR 156.439

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.66928

PM7_Total_Energy_ev -6251.69509

PM7_Electronic_Energy_ev -63223.73627

PM7_Dipole_Debye 6.63196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.249

PM7_LUMO_Energy_ev -3.872

PM7_COSMO_Area_square_ang 521.08

PM7_COSMO_Volue_cubic_ang 635.7

PM7_Electron_Affinity_ev 3.872

PM7_Ionization_Energy_ev 11.249

PM7_Energy_Gap_ev 7.377

PM7_Global_Hardness_ev 3.6885

PM7_Global_Softness_ev 0.27111291853056796

PM7_Chemical_Potential_ev -7.5605

PM7_Electronigativity_ev 7.5605

PM7_Back_Donation_Energy_ev -0.922125

PM7_Electrophilicity_ev 7.748564490985496

OPENEYE_Name 4-ethyl-6-[[4-(3-isopropylbenzotriazol-5-yl)pyrimidin-2-yl]amino]-8-(morpholin-4-ium-4-ylmethyl)-1,4-benzoxazin-3-one

SMILES c1cc2c(cc1c3ccnc(n3)Nc4cc(c5c(c4)N(C(=O)CO5)CC)C[NH+]6CCOCC6)n(nn2)C(C)C

Canonical_SMILES CCN1C(=O)COc2c1cc(Nc1nccc(n1)c1ccc3c(c1)n(nn3)C(C)C)cc2C[NH+]1CCOCC1

InChI 1/C28H32N8O3/c1-4-35-25-15-21(13-20(27(25)39-17-26(35)37)16-34-9-11-38-12-10-34)30-28-29-8-7-22(31-28)19-5-6-23-24(14-19)36(18(2)3)33-32-23/h5-8,13-15,18H,4,9-12,16-17H2,1-3H3,(H,29,30,31)/p+1/fC28H33N8O3/h30,34H/q+1

InChI_3D 1S/C28H32N8O3/c1-4-35-25-15-21(13-20(27(25)39-17-26(35)37)16-34-9-11-38-12-10-34)30-28-29-8-7-22(31-28)19-5-6-23-24(14-19)36(18(2)3)33-32-23/h5-8,13-15,18H,4,9-12,16-17H2,1-3H3,(H,29,30,31)/p+1

AuxInfo 1/1/N:23,24,25,27,1,2,3,7,19,20,21,22,5,4,6,26,18,28,8,9,13,15,10,11,12,17,14,16,29,36,31,30,32,35,34,33,37,39,38/E:(2,3)(9,10)(11,12)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s1d4;d5;s2;s4d10;s6;s5d6;s9d12;s3s8;;;s17;;;s19;s20;;;;s9;s23;s24s25;s7d16;s10;d15s16;d30;s11s28s32;s12s17s27;s19s20s26;s13s16;d17;s14s18;s21s22;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s36;s35;/rC:-5.2027,-.0124,0;-6.0672,-.5164,0;-3.4742,.9897,0;-4.3236,-1.5197,0;0,1.0056,0;.8679,-.4977,0;-2.606,1.4961,0;-4.3309,-.514,0;.8679,1.5135,0;-6.0697,-1.5164,0;-5.1968,-2.0187,0;1.7371,0,0;;1.7358,1.0056,0;-3.4671,-.0102,0;-1.732,-.0025,0;3.4748,.0023,0;3.4735,1.0079,0;.5222,5.2019,0;1.8524,4.0879,0;1.1676,5.9725,0;2.4978,4.8586,0;2.6036,-2.4989,0;-5.4769,-4.4163,0;-3.9925,-3.076,0;.8679,2.5135,0;2.6037,-1.4989,0;-4.7347,-3.7462,0;-1.7306,1.0024,0;-6.8172,-2.1913,0;-2.6003,-.5089,0;-6.4062,-3.1108,0;-5.4049,-3.004,0;2.6038,-.4989,0;.8679,4.2635,0;-.8653,-.5013,0;4.3408,-.4978,0;2.6012,1.5123,0;2.1587,5.8048,0;-5.2041,.4876,0;-6.5004,-.2668,0;-3.9087,1.2372,0;-3.8903,-1.769,0;-.4337,1.2543,0;.8677,-.9977,0;-2.6096,1.996,0;3.6445,1.4777,0;3.966,.9214,0;.09,4.9506,0;.2001,5.5843,0;2.2854,3.8379,0;1.6809,3.6183,0;.7339,6.2213,0;1.3363,6.4432,0;2.9315,5.1073,0;2.8188,4.4753,0;3.1036,-2.4989,0;2.1036,-2.4989,0;2.6036,-2.9989,0;-5.1419,-4.7874,0;-5.812,-4.0452,0;-5.848,-4.7514,0;-4.3276,-2.7049,0;-3.6575,-3.4471,0;-3.6214,-2.7409,0;.3679,2.5135,0;1.3679,2.5135,0;2.1037,-1.4989,0;3.1037,-1.4989,0;-4.3997,-4.1173,0;-.8646,-1.0013,0;.3757,4.1757,0;

Duplicates CHEMBL5188358_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188358_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188358_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188358_p7.sdf

Formula	C₂₈H₃₃N₈O₃
MW	529.62
InChIKey	CZXZJRKJVDKIRZ-JLPUJRNHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.64
logP	4.0804
PSA	111.73
MR	156.439
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.66928
PM7_Total_Energy_ev	-6251.69509
PM7_Electronic_Energy_ev	-63223.73627
PM7_Dipole_Debye	6.63196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.249
PM7_LUMO_Energy_ev	-3.872
PM7_COSMO_Area_square_ang	521.08
PM7_COSMO_Volue_cubic_ang	635.7
PM7_Electron_Affinity_ev	3.872
PM7_Ionization_Energy_ev	11.249
PM7_Energy_Gap_ev	7.377
PM7_Global_Hardness_ev	3.6885
PM7_Global_Softness_ev	0.27111291853056796
PM7_Chemical_Potential_ev	-7.5605
PM7_Electronigativity_ev	7.5605
PM7_Back_Donation_Energy_ev	-0.922125
PM7_Electrophilicity_ev	7.748564490985496
OPENEYE_Name	4-ethyl-6-[[4-(3-isopropylbenzotriazol-5-yl)pyrimidin-2-yl]amino]-8-(morpholin-4-ium-4-ylmethyl)-1,4-benzoxazin-3-one
SMILES	c1cc2c(cc1c3ccnc(n3)Nc4cc(c5c(c4)N(C(=O)CO5)CC)C[NH+]6CCOCC6)n(nn2)C(C)C
Canonical_SMILES	CCN1C(=O)COc2c1cc(Nc1nccc(n1)c1ccc3c(c1)n(nn3)C(C)C)cc2C[NH+]1CCOCC1
InChI	1/C28H32N8O3/c1-4-35-25-15-21(13-20(27(25)39-17-26(35)37)16-34-9-11-38-12-10-34)30-28-29-8-7-22(31-28)19-5-6-23-24(14-19)36(18(2)3)33-32-23/h5-8,13-15,18H,4,9-12,16-17H2,1-3H3,(H,29,30,31)/p+1/fC28H33N8O3/h30,34H/q+1
InChI_3D	1S/C28H32N8O3/c1-4-35-25-15-21(13-20(27(25)39-17-26(35)37)16-34-9-11-38-12-10-34)30-28-29-8-7-22(31-28)19-5-6-23-24(14-19)36(18(2)3)33-32-23/h5-8,13-15,18H,4,9-12,16-17H2,1-3H3,(H,29,30,31)/p+1
AuxInfo	1/1/N:23,24,25,27,1,2,3,7,19,20,21,22,5,4,6,26,18,28,8,9,13,15,10,11,12,17,14,16,29,36,31,30,32,35,34,33,37,39,38/E:(2,3)(9,10)(11,12)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s1d4;d5;s2;s4d10;s6;s5d6;s9d12;s3s8;;;s17;;;s19;s20;;;;s9;s23;s24s25;s7d16;s10;d15s16;d30;s11s28s32;s12s17s27;s19s20s26;s13s16;d17;s14s18;s21s22;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s36;s35;/rC:-5.2027,-.0124,0;-6.0672,-.5164,0;-3.4742,.9897,0;-4.3236,-1.5197,0;0,1.0056,0;.8679,-.4977,0;-2.606,1.4961,0;-4.3309,-.514,0;.8679,1.5135,0;-6.0697,-1.5164,0;-5.1968,-2.0187,0;1.7371,0,0;;1.7358,1.0056,0;-3.4671,-.0102,0;-1.732,-.0025,0;3.4748,.0023,0;3.4735,1.0079,0;.5222,5.2019,0;1.8524,4.0879,0;1.1676,5.9725,0;2.4978,4.8586,0;2.6036,-2.4989,0;-5.4769,-4.4163,0;-3.9925,-3.076,0;.8679,2.5135,0;2.6037,-1.4989,0;-4.7347,-3.7462,0;-1.7306,1.0024,0;-6.8172,-2.1913,0;-2.6003,-.5089,0;-6.4062,-3.1108,0;-5.4049,-3.004,0;2.6038,-.4989,0;.8679,4.2635,0;-.8653,-.5013,0;4.3408,-.4978,0;2.6012,1.5123,0;2.1587,5.8048,0;-5.2041,.4876,0;-6.5004,-.2668,0;-3.9087,1.2372,0;-3.8903,-1.769,0;-.4337,1.2543,0;.8677,-.9977,0;-2.6096,1.996,0;3.6445,1.4777,0;3.966,.9214,0;.09,4.9506,0;.2001,5.5843,0;2.2854,3.8379,0;1.6809,3.6183,0;.7339,6.2213,0;1.3363,6.4432,0;2.9315,5.1073,0;2.8188,4.4753,0;3.1036,-2.4989,0;2.1036,-2.4989,0;2.6036,-2.9989,0;-5.1419,-4.7874,0;-5.812,-4.0452,0;-5.848,-4.7514,0;-4.3276,-2.7049,0;-3.6575,-3.4471,0;-3.6214,-2.7409,0;.3679,2.5135,0;1.3679,2.5135,0;2.1037,-1.4989,0;3.1037,-1.4989,0;-4.3997,-4.1173,0;-.8646,-1.0013,0;.3757,4.1757,0;
Duplicates	CHEMBL5188358_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188358_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188358_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188358_p7.sdf