CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188358_p0 (2530334)

Formula C₂₈H₃₂N₈O₃

MW 528.61

InChIKey CZXZJRKJVDKIRZ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.64

logP 3.8662

PSA 110.53

MR 155.477

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.00022

PM7_Total_Energy_ev -6244.00452

PM7_Electronic_Energy_ev -64196.11541

PM7_Dipole_Debye 5.31473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.424

PM7_LUMO_Energy_ev -1.326

PM7_COSMO_Area_square_ang 491.46

PM7_COSMO_Volue_cubic_ang 631.38

PM7_Electron_Affinity_ev 1.326

PM7_Ionization_Energy_ev 8.424

PM7_Energy_Gap_ev 7.098

PM7_Global_Hardness_ev 3.549

PM7_Global_Softness_ev 0.2817695125387433

PM7_Chemical_Potential_ev -4.875

PM7_Electronigativity_ev 4.875

PM7_Back_Donation_Energy_ev -0.88725

PM7_Electrophilicity_ev 3.3482142857142856

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

SMILES c1cc2c(cc1c3ccnc(n3)Nc4cc(c5c(c4)N(C(=O)CO5)CC)CN6CCOCC6)n(nn2)C(C)C

Canonical_SMILES CCN1C(=O)COc2c1cc(Nc1nccc(n1)c1ccc3c(c1)n(nn3)C(C)C)cc2CN1CCOCC1

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)/f/h30H

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)

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:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.0004,4.011,0;1.7354,4.011,0;.0004,5.0162,0;1.7354,5.0162,0;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;.8679,3.5135,0;-.8653,-.5013,0;4.3408,-.4978,0;2.6012,1.5123,0;.8679,5.5239,0;-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;-.1697,3.5408,0;-.4921,4.0973,0;2.2279,4.0973,0;1.9055,3.5408,0;-.4918,4.9284,0;-.1725,5.4854,0;1.9083,5.4854,0;2.2276,4.9284,0;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;

Duplicates CHEMBL5188358_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188358_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188358_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188358_p0.sdf

Formula	C₂₈H₃₂N₈O₃
MW	528.61
InChIKey	CZXZJRKJVDKIRZ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.64
logP	3.8662
PSA	110.53
MR	155.477
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.00022
PM7_Total_Energy_ev	-6244.00452
PM7_Electronic_Energy_ev	-64196.11541
PM7_Dipole_Debye	5.31473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.424
PM7_LUMO_Energy_ev	-1.326
PM7_COSMO_Area_square_ang	491.46
PM7_COSMO_Volue_cubic_ang	631.38
PM7_Electron_Affinity_ev	1.326
PM7_Ionization_Energy_ev	8.424
PM7_Energy_Gap_ev	7.098
PM7_Global_Hardness_ev	3.549
PM7_Global_Softness_ev	0.2817695125387433
PM7_Chemical_Potential_ev	-4.875
PM7_Electronigativity_ev	4.875
PM7_Back_Donation_Energy_ev	-0.88725
PM7_Electrophilicity_ev	3.3482142857142856
OPENEYE_Name	4-ethyl-6-[[4-(3-isopropylbenzotriazol-5-yl)pyrimidin-2-yl]amino]-8-(morpholinomethyl)-1,4-benzoxazin-3-one
SMILES	c1cc2c(cc1c3ccnc(n3)Nc4cc(c5c(c4)N(C(=O)CO5)CC)CN6CCOCC6)n(nn2)C(C)C
Canonical_SMILES	CCN1C(=O)COc2c1cc(Nc1nccc(n1)c1ccc3c(c1)n(nn3)C(C)C)cc2CN1CCOCC1
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)/f/h30H
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)
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:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.0004,4.011,0;1.7354,4.011,0;.0004,5.0162,0;1.7354,5.0162,0;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;.8679,3.5135,0;-.8653,-.5013,0;4.3408,-.4978,0;2.6012,1.5123,0;.8679,5.5239,0;-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;-.1697,3.5408,0;-.4921,4.0973,0;2.2279,4.0973,0;1.9055,3.5408,0;-.4918,4.9284,0;-.1725,5.4854,0;1.9083,5.4854,0;2.2276,4.9284,0;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;
Duplicates	CHEMBL5188358_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188358_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188358_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188358_p0.sdf