CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106808_s0_p0 (7220)

Formula C₃₀H₃₇N₇O₂

MW 527.67

InChIKey IDKNHJPIGDKZNA-CZPCWNRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.45

logP 6.3906

PSA 105.16

MR 157.251

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.75277

PM7_Total_Energy_ev -6077.0747

PM7_Electronic_Energy_ev -62518.87292

PM7_Dipole_Debye 3.40814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev -1.386

PM7_COSMO_Area_square_ang 543.3

PM7_COSMO_Volue_cubic_ang 671.02

PM7_Electron_Affinity_ev 1.386

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 7.239

PM7_Global_Hardness_ev 3.6195

PM7_Global_Softness_ev 0.2762812543168946

PM7_Chemical_Potential_ev -5.0055

PM7_Electronigativity_ev 5.0055

PM7_Back_Donation_Energy_ev -0.904875

PM7_Electrophilicity_ev 3.461117592208869

OPENEYE_Name ethyl ~{N}-[4-[[(1~{R})-4-(diethylamino)-1-methyl-butyl]amino]-6,7-diphenyl-pteridin-2-yl]carbamate

SMILES c1ccc(cc1)c2c(nc3c(n2)c(nc(n3)NC(=O)OCC)NC(C)CCCN(CC)CC)c4ccccc4

Canonical_SMILES CCOC(=O)Nc1nc(N[C@@H](CCCN(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)/f/h31,36H

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)/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:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.5308,-5.4626,0;2.469,-7.195,0;3.4724,5.0079,0;3.9697,-1.133,0;2.4694,-3.7309,0;2.9695,-2.865,0;.4692,-5.4627,0;1.9691,-6.329,0;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;-.5307,-4.9626,0;-.5308,-5.9626,0;-1.0308,-5.4626,0;2.036,-7.445,0;2.9021,-6.9451,0;2.719,-7.6281,0;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;3.4025,-3.115,0;2.5366,-2.6149,0;.4692,-5.9627,0;.4693,-4.9627,0;2.4022,-6.079,0;1.5361,-6.5789,0;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;

Duplicates CHEMBL106808_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106808_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106808_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106808_s0_p0.sdf

Formula	C₃₀H₃₇N₇O₂
MW	527.67
InChIKey	IDKNHJPIGDKZNA-CZPCWNRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.45
logP	6.3906
PSA	105.16
MR	157.251
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.75277
PM7_Total_Energy_ev	-6077.0747
PM7_Electronic_Energy_ev	-62518.87292
PM7_Dipole_Debye	3.40814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	-1.386
PM7_COSMO_Area_square_ang	543.3
PM7_COSMO_Volue_cubic_ang	671.02
PM7_Electron_Affinity_ev	1.386
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	7.239
PM7_Global_Hardness_ev	3.6195
PM7_Global_Softness_ev	0.2762812543168946
PM7_Chemical_Potential_ev	-5.0055
PM7_Electronigativity_ev	5.0055
PM7_Back_Donation_Energy_ev	-0.904875
PM7_Electrophilicity_ev	3.461117592208869
OPENEYE_Name	ethyl ~{N}-[4-[[(1~{R})-4-(diethylamino)-1-methyl-butyl]amino]-6,7-diphenyl-pteridin-2-yl]carbamate
SMILES	c1ccc(cc1)c2c(nc3c(n2)c(nc(n3)NC(=O)OCC)NC(C)CCCN(CC)CC)c4ccccc4
Canonical_SMILES	CCOC(=O)Nc1nc(N[C@@H](CCCN(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)/f/h31,36H
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)/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:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.5308,-5.4626,0;2.469,-7.195,0;3.4724,5.0079,0;3.9697,-1.133,0;2.4694,-3.7309,0;2.9695,-2.865,0;.4692,-5.4627,0;1.9691,-6.329,0;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;-.5307,-4.9626,0;-.5308,-5.9626,0;-1.0308,-5.4626,0;2.036,-7.445,0;2.9021,-6.9451,0;2.719,-7.6281,0;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;3.4025,-3.115,0;2.5366,-2.6149,0;.4692,-5.9627,0;.4693,-4.9627,0;2.4022,-6.079,0;1.5361,-6.5789,0;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;
Duplicates	CHEMBL106808_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106808_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106808_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106808_s0_p0.sdf