CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07856_p7_t0 (7355)

Formula C₂₂H₂₁ClN₅

MW 390.89

InChIKey HPWBHQIUIBFTQC-KMNSJEKUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 4.8858

PSA 71.07

MR 116.259

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 263.5438

PM7_Total_Energy_ev -4175.50556

PM7_Electronic_Energy_ev -35390.00807

PM7_Dipole_Debye 18.25265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.592

PM7_LUMO_Energy_ev -3.617

PM7_COSMO_Area_square_ang 384.76

PM7_COSMO_Volue_cubic_ang 451.09

PM7_Electron_Affinity_ev 3.617

PM7_Ionization_Energy_ev 11.592

PM7_Energy_Gap_ev 7.975

PM7_Global_Hardness_ev 3.9875

PM7_Global_Softness_ev 0.2507836990595611

PM7_Chemical_Potential_ev -7.6045

PM7_Electronigativity_ev 7.6045

PM7_Back_Donation_Energy_ev -0.996875

PM7_Electrophilicity_ev 7.251212570532916

OPENEYE_Name 6-[4-[4-(4-chlorophenyl)piperidin-1-ium-4-yl]phenyl]-9~{H}-purine

SMILES c1cc(ccc1c2c3c(ncn2)[nH]cn3)C4(CC[NH2+]CC4)c5ccc(cc5)Cl

Canonical_SMILES Clc1ccc(cc1)C1(CC[NH2+]CC1)c1ccc(cc1)c1ncnc2c1nc[nH]2

InChI 1/C22H20ClN5/c23-18-7-5-17(6-8-18)22(9-11-24-12-10-22)16-3-1-15(2-4-16)19-20-21(27-13-25-19)28-14-26-20/h1-8,13-14,24H,9-12H2,(H,25,26,27,28)/p+1/fC22H21ClN5/h24,28H/q+1

InChI_3D 1S/C22H20ClN5/c23-18-7-5-17(6-8-18)22(9-11-24-12-10-22)16-3-1-15(2-4-16)19-20-21(27-13-25-19)28-14-26-20/h1-8,13-14,24H,9-12H2,(H,25,26,27,28)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,18,19,20,21,9,10,11,12,13,15,16,14,17,22,28,27,23,25,24,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNN+ClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;s3d4;s5d6;;s7d8;s11d14;s14;;;s18;s19;s12s13s18s19;d9s16;s9d17;d10s14;s10s17;s20s21;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;s27;/rC:-.8675,1.4975,0;.8675,1.4975,0;-.8675,2.5027,0;.8675,2.5027,0;-2.0603,3.5118,0;-2.3649,5.2199,0;-3.0499,3.3354,0;-3.3545,5.0434,0;-.868,-1.5137,0;2.4178,-1.0115,0;0,1,0;0,3.0104,0;-1.7228,4.4532,0;.868,-.5079,0;-3.702,4.1003,0;;.868,-1.515,0;-.3457,5.6988,0;.9845,4.5848,0;.2997,6.4694,0;1.6299,5.3555,0;0,4.7604,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;1.2908,6.3017,0;-4.6865,3.9247,0;-1.3001,1.2469,0;1.3002,1.2469,0;-1.3012,2.7514,0;1.3012,2.7514,0;-1.7376,3.1299,0;-2.1941,5.6898,0;-3.2186,2.8647,0;-3.6755,5.4268,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-.7779,5.4475,0;-.6678,6.0812,0;1.4175,4.3348,0;.813,4.1152,0;-.134,6.7182,0;.4684,6.9401,0;2.0636,5.6042,0;1.9509,4.9722,0;1.9803,-2.3018,0;1.2893,6.8017,0;1.7833,6.388,0;

Duplicates DB07856_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07856_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07856_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07856_p7_t0.sdf

Formula	C₂₂H₂₁ClN₅
MW	390.89
InChIKey	HPWBHQIUIBFTQC-KMNSJEKUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	4.8858
PSA	71.07
MR	116.259
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	263.5438
PM7_Total_Energy_ev	-4175.50556
PM7_Electronic_Energy_ev	-35390.00807
PM7_Dipole_Debye	18.25265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.592
PM7_LUMO_Energy_ev	-3.617
PM7_COSMO_Area_square_ang	384.76
PM7_COSMO_Volue_cubic_ang	451.09
PM7_Electron_Affinity_ev	3.617
PM7_Ionization_Energy_ev	11.592
PM7_Energy_Gap_ev	7.975
PM7_Global_Hardness_ev	3.9875
PM7_Global_Softness_ev	0.2507836990595611
PM7_Chemical_Potential_ev	-7.6045
PM7_Electronigativity_ev	7.6045
PM7_Back_Donation_Energy_ev	-0.996875
PM7_Electrophilicity_ev	7.251212570532916
OPENEYE_Name	6-[4-[4-(4-chlorophenyl)piperidin-1-ium-4-yl]phenyl]-9~{H}-purine
SMILES	c1cc(ccc1c2c3c(ncn2)[nH]cn3)C4(CC[NH2+]CC4)c5ccc(cc5)Cl
Canonical_SMILES	Clc1ccc(cc1)C1(CC[NH2+]CC1)c1ccc(cc1)c1ncnc2c1nc[nH]2
InChI	1/C22H20ClN5/c23-18-7-5-17(6-8-18)22(9-11-24-12-10-22)16-3-1-15(2-4-16)19-20-21(27-13-25-19)28-14-26-20/h1-8,13-14,24H,9-12H2,(H,25,26,27,28)/p+1/fC22H21ClN5/h24,28H/q+1
InChI_3D	1S/C22H20ClN5/c23-18-7-5-17(6-8-18)22(9-11-24-12-10-22)16-3-1-15(2-4-16)19-20-21(27-13-25-19)28-14-26-20/h1-8,13-14,24H,9-12H2,(H,25,26,27,28)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,18,19,20,21,9,10,11,12,13,15,16,14,17,22,28,27,23,25,24,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNN+ClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;s3d4;s5d6;;s7d8;s11d14;s14;;;s18;s19;s12s13s18s19;d9s16;s9d17;d10s14;s10s17;s20s21;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;s27;/rC:-.8675,1.4975,0;.8675,1.4975,0;-.8675,2.5027,0;.8675,2.5027,0;-2.0603,3.5118,0;-2.3649,5.2199,0;-3.0499,3.3354,0;-3.3545,5.0434,0;-.868,-1.5137,0;2.4178,-1.0115,0;0,1,0;0,3.0104,0;-1.7228,4.4532,0;.868,-.5079,0;-3.702,4.1003,0;;.868,-1.515,0;-.3457,5.6988,0;.9845,4.5848,0;.2997,6.4694,0;1.6299,5.3555,0;0,4.7604,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;1.2908,6.3017,0;-4.6865,3.9247,0;-1.3001,1.2469,0;1.3002,1.2469,0;-1.3012,2.7514,0;1.3012,2.7514,0;-1.7376,3.1299,0;-2.1941,5.6898,0;-3.2186,2.8647,0;-3.6755,5.4268,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-.7779,5.4475,0;-.6678,6.0812,0;1.4175,4.3348,0;.813,4.1152,0;-.134,6.7182,0;.4684,6.9401,0;2.0636,5.6042,0;1.9509,4.9722,0;1.9803,-2.3018,0;1.2893,6.8017,0;1.7833,6.388,0;
Duplicates	DB07856_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07856_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07856_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07856_p7_t0.sdf