CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07801_t0 (7283)

Formula C₂₂H₂₉N₇O₂

MW 423.52

InChIKey WOYITRCGMUXUDE-TZNUBUAANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 4.0307

PSA 124.69

MR 121.468

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.63569

PM7_Total_Energy_ev -4988.27148

PM7_Electronic_Energy_ev -47192.26005

PM7_Dipole_Debye 4.51305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.877

PM7_LUMO_Energy_ev -0.513

PM7_COSMO_Area_square_ang 407.37

PM7_COSMO_Volue_cubic_ang 533.81

PM7_Electron_Affinity_ev 0.513

PM7_Ionization_Energy_ev 8.877

PM7_Energy_Gap_ev 8.364

PM7_Global_Hardness_ev 4.182

PM7_Global_Softness_ev 0.2391200382592061

PM7_Chemical_Potential_ev -4.695

PM7_Electronigativity_ev 4.695

PM7_Back_Donation_Energy_ev -1.0455

PM7_Electrophilicity_ev 2.6354644906743183

OPENEYE_Name ~{N}-butyl-3-[6-(9~{H}-purin-6-ylamino)hexanoylamino]benzamide

SMILES c1cc(cc(c1)NC(=O)CCCCCNc2c3c(ncn2)[nH]cn3)C(=O)NCCCC

Canonical_SMILES CCCCNC(=O)c1cccc(c1)NC(=O)CCCCCNc1ncnc2c1nc[nH]2

InChI 1/C22H29N7O2/c1-2-3-11-24-22(31)16-8-7-9-17(13-16)29-18(30)10-5-4-6-12-23-20-19-21(26-14-25-19)28-15-27-20/h7-9,13-15H,2-6,10-12H2,1H3,(H,24,31)(H,29,30)(H2,23,25,26,27,28)/f/h23-24,26,29H

InChI_3D 1S/C22H29N7O2/c1-2-3-11-24-22(31)16-8-7-9-17(13-16)29-18(30)10-5-4-6-12-23-20-19-21(26-14-25-19)28-15-27-20/h7-9,13-15H,2-6,10-12H2,1H3,(H,24,31)(H,29,30)(H2,23,25,26,27,28)

AuxInfo 1/1/N:14,16,19,18,17,20,1,2,3,15,22,21,4,6,5,7,9,13,8,11,10,12,28,29,25,26,24,23,27,31,30/F:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d3s4;d8;s8;s7;;;s13;s14;s15;s17;s16;s18;s20;s19;d5s10;s5d11;d6s8;s6s10;s9s13;s11s21;s12s22;d12;d13;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;s28;s29;/rC:-7.8047,5.5077,0;-8.6693,5.0052,0;-6.9341,5.0051,0;-7.8016,3.5026,0;-.868,-1.5137,0;2.4178,-1.0115,0;-8.6722,4.0052,0;.868,-.5079,0;-6.9282,4,0;.868,-1.515,0;;-9.5389,3.5064,0;-5.1962,4,0;-13.8712,2.0127,0;-4.3301,3.5,0;-13.0045,2.5115,0;-3.4641,3,0;-2.5981,2.5,0;-12.1377,3.0102,0;-1.7321,2,0;-.866,1.5,0;-11.271,3.5089,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;-6.0622,3.5,0;0,1,0;-10.4042,4.0077,0;-9.5404,2.5064,0;-5.1962,5,0;-7.8054,6.0077,0;-9.1023,5.2552,0;-6.5019,5.2564,0;-7.8031,3.0026,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-14.1206,2.4461,0;-13.6218,1.5793,0;-14.3046,1.7633,0;-4.0801,3.933,0;-4.5801,3.067,0;-12.7551,2.0781,0;-13.2538,2.9448,0;-3.2141,3.433,0;-3.7141,2.567,0;-2.3481,2.933,0;-2.8481,2.067,0;-11.8883,2.5768,0;-12.3871,3.4436,0;-1.4821,2.433,0;-1.9821,1.567,0;-.616,1.933,0;-1.116,1.067,0;-11.0216,3.0756,0;-11.5203,3.9423,0;1.9803,-2.3018,0;-6.0622,3,0;.433,1.25,0;-10.4035,4.5077,0;

Duplicates DB07801_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07801_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07801_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07801_t0.sdf

Formula	C₂₂H₂₉N₇O₂
MW	423.52
InChIKey	WOYITRCGMUXUDE-TZNUBUAANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	4.0307
PSA	124.69
MR	121.468
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.63569
PM7_Total_Energy_ev	-4988.27148
PM7_Electronic_Energy_ev	-47192.26005
PM7_Dipole_Debye	4.51305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.877
PM7_LUMO_Energy_ev	-0.513
PM7_COSMO_Area_square_ang	407.37
PM7_COSMO_Volue_cubic_ang	533.81
PM7_Electron_Affinity_ev	0.513
PM7_Ionization_Energy_ev	8.877
PM7_Energy_Gap_ev	8.364
PM7_Global_Hardness_ev	4.182
PM7_Global_Softness_ev	0.2391200382592061
PM7_Chemical_Potential_ev	-4.695
PM7_Electronigativity_ev	4.695
PM7_Back_Donation_Energy_ev	-1.0455
PM7_Electrophilicity_ev	2.6354644906743183
OPENEYE_Name	~{N}-butyl-3-[6-(9~{H}-purin-6-ylamino)hexanoylamino]benzamide
SMILES	c1cc(cc(c1)NC(=O)CCCCCNc2c3c(ncn2)[nH]cn3)C(=O)NCCCC
Canonical_SMILES	CCCCNC(=O)c1cccc(c1)NC(=O)CCCCCNc1ncnc2c1nc[nH]2
InChI	1/C22H29N7O2/c1-2-3-11-24-22(31)16-8-7-9-17(13-16)29-18(30)10-5-4-6-12-23-20-19-21(26-14-25-19)28-15-27-20/h7-9,13-15H,2-6,10-12H2,1H3,(H,24,31)(H,29,30)(H2,23,25,26,27,28)/f/h23-24,26,29H
InChI_3D	1S/C22H29N7O2/c1-2-3-11-24-22(31)16-8-7-9-17(13-16)29-18(30)10-5-4-6-12-23-20-19-21(26-14-25-19)28-15-27-20/h7-9,13-15H,2-6,10-12H2,1H3,(H,24,31)(H,29,30)(H2,23,25,26,27,28)
AuxInfo	1/1/N:14,16,19,18,17,20,1,2,3,15,22,21,4,6,5,7,9,13,8,11,10,12,28,29,25,26,24,23,27,31,30/F:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d3s4;d8;s8;s7;;;s13;s14;s15;s17;s16;s18;s20;s19;d5s10;s5d11;d6s8;s6s10;s9s13;s11s21;s12s22;d12;d13;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;s28;s29;/rC:-7.8047,5.5077,0;-8.6693,5.0052,0;-6.9341,5.0051,0;-7.8016,3.5026,0;-.868,-1.5137,0;2.4178,-1.0115,0;-8.6722,4.0052,0;.868,-.5079,0;-6.9282,4,0;.868,-1.515,0;;-9.5389,3.5064,0;-5.1962,4,0;-13.8712,2.0127,0;-4.3301,3.5,0;-13.0045,2.5115,0;-3.4641,3,0;-2.5981,2.5,0;-12.1377,3.0102,0;-1.7321,2,0;-.866,1.5,0;-11.271,3.5089,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;-6.0622,3.5,0;0,1,0;-10.4042,4.0077,0;-9.5404,2.5064,0;-5.1962,5,0;-7.8054,6.0077,0;-9.1023,5.2552,0;-6.5019,5.2564,0;-7.8031,3.0026,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-14.1206,2.4461,0;-13.6218,1.5793,0;-14.3046,1.7633,0;-4.0801,3.933,0;-4.5801,3.067,0;-12.7551,2.0781,0;-13.2538,2.9448,0;-3.2141,3.433,0;-3.7141,2.567,0;-2.3481,2.933,0;-2.8481,2.067,0;-11.8883,2.5768,0;-12.3871,3.4436,0;-1.4821,2.433,0;-1.9821,1.567,0;-.616,1.933,0;-1.116,1.067,0;-11.0216,3.0756,0;-11.5203,3.9423,0;1.9803,-2.3018,0;-6.0622,3,0;.433,1.25,0;-10.4035,4.5077,0;
Duplicates	DB07801_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07801_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07801_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07801_t0.sdf