CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07689 (7168)

Formula C₂₁H₂₄N₈O₃

MW 436.47

InChIKey NYNAFINLHQEHKU-ZLCQGMFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.62

logP 2.3948

PSA 162.24

MR 122.748

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.9214

PM7_Total_Energy_ev -5278.10359

PM7_Electronic_Energy_ev -43126.12725

PM7_Dipole_Debye 4.94306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.499

PM7_LUMO_Energy_ev -1.684

PM7_COSMO_Area_square_ang 444.67

PM7_COSMO_Volue_cubic_ang 498.97

PM7_Electron_Affinity_ev 1.684

PM7_Ionization_Energy_ev 8.499

PM7_Energy_Gap_ev 6.815

PM7_Global_Hardness_ev 3.4075

PM7_Global_Softness_ev 0.293470286133529

PM7_Chemical_Potential_ev -5.0915

PM7_Electronigativity_ev 5.0915

PM7_Back_Donation_Energy_ev -0.851875

PM7_Electrophilicity_ev 3.8038697358767424

OPENEYE_Name methyl 1-[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]piperidine-4-carboxylate

SMILES c1cc(ccc1C(=O)N2CCC(CC2)C(=O)OC)NCc3cnc4c(n3)c(nc(n4)N)N

Canonical_SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)NCc1cnc2c(n1)c(N)nc(n2)N

InChI 1/C21H24N8O3/c1-32-20(31)13-6-8-29(9-7-13)19(30)12-2-4-14(5-3-12)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-5,11,13,24H,6-10H2,1H3,(H4,22,23,25,27,28)/f/h22-23H2

InChI_3D 1S/C21H24N8O3/c1-32-20(31)13-6-8-29(9-7-13)19(30)12-2-4-14(5-3-12)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-5,11,13,24H,6-10H2,1H3,(H4,22,23,25,27,28)

AuxInfo 1/1/N:20,1,2,3,4,15,16,17,18,21,5,6,19,8,9,7,11,10,13,14,12,27,28,29,22,23,25,24,26,30,31,32/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d5;s7;s7;;s6;;;;s15;s16;s14s15s16;;s9;s5d10;d7s9;s10d12;d11s12;s13s17s18;s11;s12;s8s21;d13;d14;s14s20;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s27;s27;s28;s28;s29;/rC:-4.3413,-.501,0;-3.476,1.0028,0;-3.4701,-1.0024,0;-2.6047,.5014,0;0,1.0057,0;-4.3398,.499,0;1.7371,0,0;-2.5974,-.5037,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.8566,1.3719,0;-4.7392,5.7255,0;-6.7277,3.8835,0;-4.9927,3.886,0;-6.7263,2.8783,0;-4.9913,2.8808,0;-5.8609,4.3823,0;-3.1131,6.3218,0;-.8653,-.5012,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;-5.8581,2.3719,0;2.6037,-1.4989,0;4.3394,1.5081,0;-1.7306,-1.0025,0;-6.7219,.8707,0;-5.0835,6.6644,0;-3.754,5.5542,0;-4.7743,-.751,0;-3.4774,1.5028,0;-3.4709,-1.5024,0;-2.1728,.7533,0;-.4337,1.2544,0;-6.8985,4.3535,0;-7.2201,3.7965,0;-4.5001,3.8004,0;-4.8233,4.3564,0;-7.2186,2.9654,0;-6.8985,2.4089,0;-4.8178,2.4119,0;-4.4992,2.9693,0;-6.1825,4.7652,0;-2.7293,6.0013,0;-3.4969,6.6423,0;-2.7926,6.7056,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2582,0;-1.7299,-1.5025,0;

Duplicates DB07689

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07689.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07689.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07689.sdf

Formula	C₂₁H₂₄N₈O₃
MW	436.47
InChIKey	NYNAFINLHQEHKU-ZLCQGMFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.62
logP	2.3948
PSA	162.24
MR	122.748
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.9214
PM7_Total_Energy_ev	-5278.10359
PM7_Electronic_Energy_ev	-43126.12725
PM7_Dipole_Debye	4.94306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.499
PM7_LUMO_Energy_ev	-1.684
PM7_COSMO_Area_square_ang	444.67
PM7_COSMO_Volue_cubic_ang	498.97
PM7_Electron_Affinity_ev	1.684
PM7_Ionization_Energy_ev	8.499
PM7_Energy_Gap_ev	6.815
PM7_Global_Hardness_ev	3.4075
PM7_Global_Softness_ev	0.293470286133529
PM7_Chemical_Potential_ev	-5.0915
PM7_Electronigativity_ev	5.0915
PM7_Back_Donation_Energy_ev	-0.851875
PM7_Electrophilicity_ev	3.8038697358767424
OPENEYE_Name	methyl 1-[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]piperidine-4-carboxylate
SMILES	c1cc(ccc1C(=O)N2CCC(CC2)C(=O)OC)NCc3cnc4c(n3)c(nc(n4)N)N
Canonical_SMILES	COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)NCc1cnc2c(n1)c(N)nc(n2)N
InChI	1/C21H24N8O3/c1-32-20(31)13-6-8-29(9-7-13)19(30)12-2-4-14(5-3-12)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-5,11,13,24H,6-10H2,1H3,(H4,22,23,25,27,28)/f/h22-23H2
InChI_3D	1S/C21H24N8O3/c1-32-20(31)13-6-8-29(9-7-13)19(30)12-2-4-14(5-3-12)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-5,11,13,24H,6-10H2,1H3,(H4,22,23,25,27,28)
AuxInfo	1/1/N:20,1,2,3,4,15,16,17,18,21,5,6,19,8,9,7,11,10,13,14,12,27,28,29,22,23,25,24,26,30,31,32/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d5;s7;s7;;s6;;;;s15;s16;s14s15s16;;s9;s5d10;d7s9;s10d12;d11s12;s13s17s18;s11;s12;s8s21;d13;d14;s14s20;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s27;s27;s28;s28;s29;/rC:-4.3413,-.501,0;-3.476,1.0028,0;-3.4701,-1.0024,0;-2.6047,.5014,0;0,1.0057,0;-4.3398,.499,0;1.7371,0,0;-2.5974,-.5037,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.8566,1.3719,0;-4.7392,5.7255,0;-6.7277,3.8835,0;-4.9927,3.886,0;-6.7263,2.8783,0;-4.9913,2.8808,0;-5.8609,4.3823,0;-3.1131,6.3218,0;-.8653,-.5012,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;-5.8581,2.3719,0;2.6037,-1.4989,0;4.3394,1.5081,0;-1.7306,-1.0025,0;-6.7219,.8707,0;-5.0835,6.6644,0;-3.754,5.5542,0;-4.7743,-.751,0;-3.4774,1.5028,0;-3.4709,-1.5024,0;-2.1728,.7533,0;-.4337,1.2544,0;-6.8985,4.3535,0;-7.2201,3.7965,0;-4.5001,3.8004,0;-4.8233,4.3564,0;-7.2186,2.9654,0;-6.8985,2.4089,0;-4.8178,2.4119,0;-4.4992,2.9693,0;-6.1825,4.7652,0;-2.7293,6.0013,0;-3.4969,6.6423,0;-2.7926,6.7056,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2582,0;-1.7299,-1.5025,0;
Duplicates	DB07689
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07689.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07689.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07689.sdf