CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106808_s0_p7 (7221)

Formula C₃₀H₃₈N₇O₂

MW 528.68

InChIKey IDKNHJPIGDKZNA-BJLNKGSONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.45

logP 4.9735

PSA 106.36

MR 158.509

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.18636

PM7_Total_Energy_ev -6084.89232

PM7_Electronic_Energy_ev -65801.86021

PM7_Dipole_Debye 13.02835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.483

PM7_LUMO_Energy_ev -4.176

PM7_COSMO_Area_square_ang 518.38

PM7_COSMO_Volue_cubic_ang 661.91

PM7_Electron_Affinity_ev 4.176

PM7_Ionization_Energy_ev 11.483

PM7_Energy_Gap_ev 7.307

PM7_Global_Hardness_ev 3.6535

PM7_Global_Softness_ev 0.2737101409607226

PM7_Chemical_Potential_ev -7.8295

PM7_Electronigativity_ev 7.8295

PM7_Back_Donation_Energy_ev -0.913375

PM7_Electrophilicity_ev 8.389362289585328

OPENEYE_Name [(4~{R})-4-[[2-(ethoxycarbonylamino)-6,7-diphenyl-pteridin-4-yl]amino]pentyl]-diethyl-ammonium

SMILES c1ccc(cc1)c2c(nc3c(n2)c(nc(n3)NC(=O)OCC)NC(C)CCC[NH+](CC)CC)c4ccccc4

Canonical_SMILES CCOC(=O)Nc1nc(N[C@@H](CCC[NH+](CC)CC)C)c2c(n1)nc(c(n2)c1ccccc1)c1ccccc1

InChI 1/C30H37N7O2/c1-5-37(6-2)20-14-15-21(4)31-27-26-28(35-29(34-27)36-30(38)39-7-3)33-25(23-18-12-9-13-19-23)24(32-26)22-16-10-8-11-17-22/h8-13,16-19,21H,5-7,14-15,20H2,1-4H3,(H2,31,33,34,35,36,38)/p+1/fC30H38N7O2/h31,36-37H/q+1

InChI_3D 1S/C30H37N7O2/c1-5-37(6-2)20-14-15-21(4)31-27-26-28(35-29(34-27)36-30(38)39-7-3)33-25(23-18-12-9-13-19-23)24(32-26)22-16-10-8-11-17-22/h8-13,16-19,21H,5-7,14-15,20H2,1-4H3,(H2,31,33,34,35,36,38)/p+1/t21-/m1/s1

AuxInfo 1/1/N:20,21,22,23,26,27,29,1,2,3,4,5,6,24,25,7,8,9,10,28,30,11,12,14,15,13,17,16,18,19,35,31,32,34,33,36,37,38,39/E:(1,2)(5,6)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;s12s14;d13;s13;;;;;;;;s24;s20;s21;s24;s22;s23s25;s13d14;d15s16;s16d18;d17s18;s17s30;s18s19;s26s27s28;d19;s19s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s35;s36;s37;/rC:-3.2539,-1.8848,0;-2.6114,2.5034,0;-3.2583,-.8848,0;-2.3886,-2.3861,0;-1.7483,3.0084,0;-2.6114,1.5033,0;-2.3884,-.381,0;-1.5188,-1.8823,0;-.8763,2.5083,0;-1.7395,1.0032,0;-1.5143,-.8772,0;-.8675,1.5032,0;1.7371,0,0;;0,1.0057,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3391,2.5081,0;-.2627,-4.4627,0;1.8351,-6.8289,0;3.4724,5.0079,0;3.9697,-1.133,0;2.4694,-3.7309,0;2.9695,-2.865,0;.6033,-4.9628,0;.9691,-6.3288,0;1.9693,-4.5969,0;3.4727,4.0079,0;3.4696,-1.999,0;.8679,-.4978,0;.8679,1.5135,0;2.6012,1.5124,0;3.4748,.0022,0;2.6037,-1.4989,0;4.3394,1.5081,0;1.4692,-5.4629,0;5.205,3.0084,0;3.473,3.0079,0;-3.6866,-2.1354,0;-3.0452,2.7521,0;-3.692,-.636,0;-2.3886,-2.8861,0;-1.7505,3.5084,0;-3.0441,1.2527,0;-2.3906,.119,0;-1.0862,-2.1329,0;-.4448,2.7608,0;-1.7395,.5032,0;-.5127,-4.8956,0;-.6957,-4.2126,0;-.0126,-4.0297,0;1.585,-7.2619,0;2.0852,-6.396,0;2.2681,-7.079,0;2.9724,5.0078,0;3.9724,5.008,0;3.4723,5.5079,0;4.4027,-1.3831,0;3.5368,-.883,0;4.2198,-.7001,0;2.0365,-3.4809,0;2.9024,-3.981,0;2.5366,-2.6149,0;3.4025,-3.115,0;.8533,-4.5298,0;.3532,-5.3957,0;.7191,-6.7618,0;.5361,-6.0788,0;1.5364,-4.3468,0;2.4023,-4.847,0;3.9727,4.008,0;2.9727,4.0078,0;3.9026,-2.2491,0;2.1706,-1.7488,0;4.7725,1.2582,0;1.9022,-5.7129,0;

Duplicates CHEMBL106808_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106808_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106808_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106808_s0_p7.sdf

Formula	C₃₀H₃₈N₇O₂
MW	528.68
InChIKey	IDKNHJPIGDKZNA-BJLNKGSONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.45
logP	4.9735
PSA	106.36
MR	158.509
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.18636
PM7_Total_Energy_ev	-6084.89232
PM7_Electronic_Energy_ev	-65801.86021
PM7_Dipole_Debye	13.02835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.483
PM7_LUMO_Energy_ev	-4.176
PM7_COSMO_Area_square_ang	518.38
PM7_COSMO_Volue_cubic_ang	661.91
PM7_Electron_Affinity_ev	4.176
PM7_Ionization_Energy_ev	11.483
PM7_Energy_Gap_ev	7.307
PM7_Global_Hardness_ev	3.6535
PM7_Global_Softness_ev	0.2737101409607226
PM7_Chemical_Potential_ev	-7.8295
PM7_Electronigativity_ev	7.8295
PM7_Back_Donation_Energy_ev	-0.913375
PM7_Electrophilicity_ev	8.389362289585328
OPENEYE_Name	[(4~{R})-4-[[2-(ethoxycarbonylamino)-6,7-diphenyl-pteridin-4-yl]amino]pentyl]-diethyl-ammonium
SMILES	c1ccc(cc1)c2c(nc3c(n2)c(nc(n3)NC(=O)OCC)NC(C)CCC[NH+](CC)CC)c4ccccc4
Canonical_SMILES	CCOC(=O)Nc1nc(N[C@@H](CCC[NH+](CC)CC)C)c2c(n1)nc(c(n2)c1ccccc1)c1ccccc1
InChI	1/C30H37N7O2/c1-5-37(6-2)20-14-15-21(4)31-27-26-28(35-29(34-27)36-30(38)39-7-3)33-25(23-18-12-9-13-19-23)24(32-26)22-16-10-8-11-17-22/h8-13,16-19,21H,5-7,14-15,20H2,1-4H3,(H2,31,33,34,35,36,38)/p+1/fC30H38N7O2/h31,36-37H/q+1
InChI_3D	1S/C30H37N7O2/c1-5-37(6-2)20-14-15-21(4)31-27-26-28(35-29(34-27)36-30(38)39-7-3)33-25(23-18-12-9-13-19-23)24(32-26)22-16-10-8-11-17-22/h8-13,16-19,21H,5-7,14-15,20H2,1-4H3,(H2,31,33,34,35,36,38)/p+1/t21-/m1/s1
AuxInfo	1/1/N:20,21,22,23,26,27,29,1,2,3,4,5,6,24,25,7,8,9,10,28,30,11,12,14,15,13,17,16,18,19,35,31,32,34,33,36,37,38,39/E:(1,2)(5,6)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;s12s14;d13;s13;;;;;;;;s24;s20;s21;s24;s22;s23s25;s13d14;d15s16;s16d18;d17s18;s17s30;s18s19;s26s27s28;d19;s19s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s35;s36;s37;/rC:-3.2539,-1.8848,0;-2.6114,2.5034,0;-3.2583,-.8848,0;-2.3886,-2.3861,0;-1.7483,3.0084,0;-2.6114,1.5033,0;-2.3884,-.381,0;-1.5188,-1.8823,0;-.8763,2.5083,0;-1.7395,1.0032,0;-1.5143,-.8772,0;-.8675,1.5032,0;1.7371,0,0;;0,1.0057,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3391,2.5081,0;-.2627,-4.4627,0;1.8351,-6.8289,0;3.4724,5.0079,0;3.9697,-1.133,0;2.4694,-3.7309,0;2.9695,-2.865,0;.6033,-4.9628,0;.9691,-6.3288,0;1.9693,-4.5969,0;3.4727,4.0079,0;3.4696,-1.999,0;.8679,-.4978,0;.8679,1.5135,0;2.6012,1.5124,0;3.4748,.0022,0;2.6037,-1.4989,0;4.3394,1.5081,0;1.4692,-5.4629,0;5.205,3.0084,0;3.473,3.0079,0;-3.6866,-2.1354,0;-3.0452,2.7521,0;-3.692,-.636,0;-2.3886,-2.8861,0;-1.7505,3.5084,0;-3.0441,1.2527,0;-2.3906,.119,0;-1.0862,-2.1329,0;-.4448,2.7608,0;-1.7395,.5032,0;-.5127,-4.8956,0;-.6957,-4.2126,0;-.0126,-4.0297,0;1.585,-7.2619,0;2.0852,-6.396,0;2.2681,-7.079,0;2.9724,5.0078,0;3.9724,5.008,0;3.4723,5.5079,0;4.4027,-1.3831,0;3.5368,-.883,0;4.2198,-.7001,0;2.0365,-3.4809,0;2.9024,-3.981,0;2.5366,-2.6149,0;3.4025,-3.115,0;.8533,-4.5298,0;.3532,-5.3957,0;.7191,-6.7618,0;.5361,-6.0788,0;1.5364,-4.3468,0;2.4023,-4.847,0;3.9727,4.008,0;2.9727,4.0078,0;3.9026,-2.2491,0;2.1706,-1.7488,0;4.7725,1.2582,0;1.9022,-5.7129,0;
Duplicates	CHEMBL106808_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106808_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106808_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106808_s0_p7.sdf