CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03916_p7 (4214)

Formula C₂₂H₂₇ClN₇

MW 424.96

InChIKey RHOOHUMOHVIXEF-TVFHWISTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 2.6838

PSA 84.82

MR 129.815

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 252.67771

PM7_Total_Energy_ev -4629.08009

PM7_Electronic_Energy_ev -41165.50682

PM7_Dipole_Debye 30.79362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.254

PM7_LUMO_Energy_ev -3.981

PM7_COSMO_Area_square_ang 434.97

PM7_COSMO_Volue_cubic_ang 508.83

PM7_Electron_Affinity_ev 3.981

PM7_Ionization_Energy_ev 10.254

PM7_Energy_Gap_ev 6.273

PM7_Global_Hardness_ev 3.1365

PM7_Global_Softness_ev 0.3188267176789415

PM7_Chemical_Potential_ev -7.1175

PM7_Electronigativity_ev 7.1175

PM7_Back_Donation_Energy_ev -0.784125

PM7_Electrophilicity_ev 8.075690459110474

OPENEYE_Name 2-[4-[4-[2-(3-chloro-4-methyl-anilino)pyrimidin-4-yl]-2-pyridyl]piperazin-1-yl]ethylammonium

SMILES c1cc(cc(c1C)Cl)Nc2nccc(n2)c3ccnc(c3)N4CCN(CC4)CC[NH3+]

Canonical_SMILES [NH3+]CCN1CCN(CC1)c1nccc(c1)c1ccnc(n1)Nc1ccc(c(c1)Cl)C

InChI 1/C22H26ClN7/c1-16-2-3-18(15-19(16)23)27-22-26-8-5-20(28-22)17-4-7-25-21(14-17)30-12-10-29(9-6-24)11-13-30/h2-5,7-8,14-15H,6,9-13,24H2,1H3,(H,26,27,28)/p+1/fC22H27ClN7/h24,27H/q+1

InChI_3D 1S/C22H26ClN7/c1-16-2-3-18(15-19(16)23)27-22-26-8-5-20(28-22)17-4-7-25-21(14-17)30-12-10-29(9-6-24)11-13-30/h2-5,7-8,14-15H,6,9-13,24H2,1H3,(H,26,27,28)/p+1

AuxInfo 1/1/N:20,1,2,3,4,22,7,8,21,18,19,16,17,5,6,10,9,11,12,13,14,15,30,28,23,24,29,25,27,26/E:(10,11)(12,13)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4;s3d5;s1;s2d6;s6d10;s4s9;s5;;;;s16;s17;s10;;s21;s7d14;s8d15;d13s15;s14s16s17;s18s19s21;s22;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s28;s28;s29;s28;/rC:-4.3344,-2.4952,0;-3.4677,-2.9939,0;-.8675,.4975,0;.8674,-1.4976,0;.8675,.4975,0;-2.598,-1.4925,0;-.8675,1.5027,0;.8674,-2.5027,0;;-4.333,-1.49,0;-2.5994,-2.4977,0;-3.4648,-.9835,0;0,-1,0;.8675,1.5027,0;-.8674,-2.5027,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;-5.1998,-.9913,0;4.3463,3.4975,0;5.2138,3.995,0;0,2.0104,0;0,-3.0102,0;-.8674,-1.4976,0;1.735,2.0001,0;3.4788,3.0001,0;6.0813,4.4924,0;-1.7349,-3.0002,0;-3.4633,.0165,0;-4.7675,-2.7452,0;-3.4684,-3.4939,0;-1.3001,.2469,0;1.3001,-1.247,0;1.3001,.2469,0;-2.1639,-1.2444,0;-1.3012,1.7514,0;1.3011,-2.7514,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;-5.4491,-1.4247,0;-4.9504,-.5579,0;-5.6332,-.742,0;4.5951,3.0638,0;4.0976,3.9313,0;4.9651,4.4287,0;5.4626,3.5612,0;5.8326,4.9262,0;6.3301,4.0587,0;-1.7363,-3.5002,0;6.5151,4.7412,0;

Duplicates DB03916_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03916_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03916_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03916_p7.sdf

Formula	C₂₂H₂₇ClN₇
MW	424.96
InChIKey	RHOOHUMOHVIXEF-TVFHWISTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	2.6838
PSA	84.82
MR	129.815
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	252.67771
PM7_Total_Energy_ev	-4629.08009
PM7_Electronic_Energy_ev	-41165.50682
PM7_Dipole_Debye	30.79362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.254
PM7_LUMO_Energy_ev	-3.981
PM7_COSMO_Area_square_ang	434.97
PM7_COSMO_Volue_cubic_ang	508.83
PM7_Electron_Affinity_ev	3.981
PM7_Ionization_Energy_ev	10.254
PM7_Energy_Gap_ev	6.273
PM7_Global_Hardness_ev	3.1365
PM7_Global_Softness_ev	0.3188267176789415
PM7_Chemical_Potential_ev	-7.1175
PM7_Electronigativity_ev	7.1175
PM7_Back_Donation_Energy_ev	-0.784125
PM7_Electrophilicity_ev	8.075690459110474
OPENEYE_Name	2-[4-[4-[2-(3-chloro-4-methyl-anilino)pyrimidin-4-yl]-2-pyridyl]piperazin-1-yl]ethylammonium
SMILES	c1cc(cc(c1C)Cl)Nc2nccc(n2)c3ccnc(c3)N4CCN(CC4)CC[NH3+]
Canonical_SMILES	[NH3+]CCN1CCN(CC1)c1nccc(c1)c1ccnc(n1)Nc1ccc(c(c1)Cl)C
InChI	1/C22H26ClN7/c1-16-2-3-18(15-19(16)23)27-22-26-8-5-20(28-22)17-4-7-25-21(14-17)30-12-10-29(9-6-24)11-13-30/h2-5,7-8,14-15H,6,9-13,24H2,1H3,(H,26,27,28)/p+1/fC22H27ClN7/h24,27H/q+1
InChI_3D	1S/C22H26ClN7/c1-16-2-3-18(15-19(16)23)27-22-26-8-5-20(28-22)17-4-7-25-21(14-17)30-12-10-29(9-6-24)11-13-30/h2-5,7-8,14-15H,6,9-13,24H2,1H3,(H,26,27,28)/p+1
AuxInfo	1/1/N:20,1,2,3,4,22,7,8,21,18,19,16,17,5,6,10,9,11,12,13,14,15,30,28,23,24,29,25,27,26/E:(10,11)(12,13)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4;s3d5;s1;s2d6;s6d10;s4s9;s5;;;;s16;s17;s10;;s21;s7d14;s8d15;d13s15;s14s16s17;s18s19s21;s22;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s28;s28;s29;s28;/rC:-4.3344,-2.4952,0;-3.4677,-2.9939,0;-.8675,.4975,0;.8674,-1.4976,0;.8675,.4975,0;-2.598,-1.4925,0;-.8675,1.5027,0;.8674,-2.5027,0;;-4.333,-1.49,0;-2.5994,-2.4977,0;-3.4648,-.9835,0;0,-1,0;.8675,1.5027,0;-.8674,-2.5027,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;-5.1998,-.9913,0;4.3463,3.4975,0;5.2138,3.995,0;0,2.0104,0;0,-3.0102,0;-.8674,-1.4976,0;1.735,2.0001,0;3.4788,3.0001,0;6.0813,4.4924,0;-1.7349,-3.0002,0;-3.4633,.0165,0;-4.7675,-2.7452,0;-3.4684,-3.4939,0;-1.3001,.2469,0;1.3001,-1.247,0;1.3001,.2469,0;-2.1639,-1.2444,0;-1.3012,1.7514,0;1.3011,-2.7514,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;-5.4491,-1.4247,0;-4.9504,-.5579,0;-5.6332,-.742,0;4.5951,3.0638,0;4.0976,3.9313,0;4.9651,4.4287,0;5.4626,3.5612,0;5.8326,4.9262,0;6.3301,4.0587,0;-1.7363,-3.5002,0;6.5151,4.7412,0;
Duplicates	DB03916_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03916_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03916_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03916_p7.sdf