CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02491_p7 (2764)

Formula C₂₅H₃₂ClN₅O

MW 454.01

InChIKey CJSSYVIHFXDFFC-SCIXFVNINA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 4.1174

PSA 79.12

MR 136.196

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 355.23591

PM7_Total_Energy_ev -4980.95047

PM7_Electronic_Energy_ev -43730.61283

PM7_Dipole_Debye 17.49092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.622

PM7_LUMO_Energy_ev -5.424

PM7_COSMO_Area_square_ang 485.55

PM7_COSMO_Volue_cubic_ang 556.18

PM7_Electron_Affinity_ev 5.424

PM7_Ionization_Energy_ev 12.622

PM7_Energy_Gap_ev 7.198

PM7_Global_Hardness_ev 3.599

PM7_Global_Softness_ev 0.27785495971103086

PM7_Chemical_Potential_ev -9.023

PM7_Electronigativity_ev 9.023

PM7_Back_Donation_Energy_ev -0.89975

PM7_Electrophilicity_ev 11.310715337593775

OPENEYE_Name [1-[4-[5-chloro-2-[4-(2-morpholin-4-ium-4-ylethyl)anilino]pyrimidin-4-yl]phenyl]-1-methyl-ethyl]ammonium

SMILES c1cc(ccc1c2c(cnc(n2)Nc3ccc(cc3)CC[NH+]4CCOCC4)Cl)C(C)(C)[NH3+]

Canonical_SMILES Clc1cnc(nc1c1ccc(cc1)C([NH3+])(C)C)Nc1ccc(cc1)CC[NH+]1CCOCC1

InChI 1/C25H30ClN5O/c1-25(2,27)20-7-5-19(6-8-20)23-22(26)17-28-24(30-23)29-21-9-3-18(4-10-21)11-12-31-13-15-32-16-14-31/h3-10,17H,11-16,27H2,1-2H3,(H,28,29,30)/p+2/fC25H32ClN5O/h27,29,31H/q+2

InChI_3D 1S/C25H30ClN5O/c1-25(2,27)20-7-5-19(6-8-20)23-22(26)17-28-24(30-23)29-21-9-3-18(4-10-21)11-12-31-13-15-32-16-14-31/h3-10,17H,11-16,27H2,1-2H3,(H,28,29,30)/p+2

AuxInfo 1/1/N:21,22,5,6,1,2,3,4,7,8,23,24,17,18,19,20,9,11,10,12,13,14,15,16,25,32,29,26,30,27,28,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s5d6;s3d4;s7d8;d9;s10s14;;;;s17;s18;;;s11;s23;s12s21s22;s9d16;d15s16;s17s18s24;s25;s13s16;s19s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;s29;s30;s28;s29;/rC:1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;0,1.0051,0;.8674,-1.4976,0;5.205,-.0101,0;.8674,-3.508,0;3.4668,1.0001,0;;.8674,-.4976,0;1.7348,1.0051,0;9.4322,-2.0672,0;7.8007,-2.6575,0;9.7741,-3.0124,0;8.1426,-3.6027,0;1.8674,-5.258,0;-.1326,-5.258,0;6.0696,-.5126,0;6.9341,-1.0151,0;.8674,-5.258,0;.8674,1.5126,0;1.7348,0,0;8.4472,-1.8945,0;.8674,-6.258,0;2.6023,1.5026,0;9.1311,-3.785,0;-.8653,-.5012,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4339,-3.249,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4337,1.2538,0;9.4322,-1.5672,0;9.9246,-1.9808,0;7.3669,-2.9062,0;7.4807,-2.2732,0;10.2071,-2.7624,0;10.0963,-3.3948,0;8.1397,-4.1027,0;7.6499,-3.6876,0;1.8674,-4.758,0;1.8674,-5.758,0;2.3674,-5.258,0;-.1326,-5.758,0;-.1326,-4.758,0;-.6326,-5.258,0;6.3208,-.0803,0;5.8183,-.9449,0;7.1854,-.5828,0;6.6829,-1.4474,0;1.3674,-6.258,0;.3674,-6.258,0;2.6037,2.0026,0;8.6186,-1.4248,0;.8674,-6.758,0;

Duplicates DB02491_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02491_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02491_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02491_p7.sdf

Formula	C₂₅H₃₂ClN₅O
MW	454.01
InChIKey	CJSSYVIHFXDFFC-SCIXFVNINA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	4.1174
PSA	79.12
MR	136.196
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	355.23591
PM7_Total_Energy_ev	-4980.95047
PM7_Electronic_Energy_ev	-43730.61283
PM7_Dipole_Debye	17.49092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.622
PM7_LUMO_Energy_ev	-5.424
PM7_COSMO_Area_square_ang	485.55
PM7_COSMO_Volue_cubic_ang	556.18
PM7_Electron_Affinity_ev	5.424
PM7_Ionization_Energy_ev	12.622
PM7_Energy_Gap_ev	7.198
PM7_Global_Hardness_ev	3.599
PM7_Global_Softness_ev	0.27785495971103086
PM7_Chemical_Potential_ev	-9.023
PM7_Electronigativity_ev	9.023
PM7_Back_Donation_Energy_ev	-0.89975
PM7_Electrophilicity_ev	11.310715337593775
OPENEYE_Name	[1-[4-[5-chloro-2-[4-(2-morpholin-4-ium-4-ylethyl)anilino]pyrimidin-4-yl]phenyl]-1-methyl-ethyl]ammonium
SMILES	c1cc(ccc1c2c(cnc(n2)Nc3ccc(cc3)CC[NH+]4CCOCC4)Cl)C(C)(C)[NH3+]
Canonical_SMILES	Clc1cnc(nc1c1ccc(cc1)C([NH3+])(C)C)Nc1ccc(cc1)CC[NH+]1CCOCC1
InChI	1/C25H30ClN5O/c1-25(2,27)20-7-5-19(6-8-20)23-22(26)17-28-24(30-23)29-21-9-3-18(4-10-21)11-12-31-13-15-32-16-14-31/h3-10,17H,11-16,27H2,1-2H3,(H,28,29,30)/p+2/fC25H32ClN5O/h27,29,31H/q+2
InChI_3D	1S/C25H30ClN5O/c1-25(2,27)20-7-5-19(6-8-20)23-22(26)17-28-24(30-23)29-21-9-3-18(4-10-21)11-12-31-13-15-32-16-14-31/h3-10,17H,11-16,27H2,1-2H3,(H,28,29,30)/p+2
AuxInfo	1/1/N:21,22,5,6,1,2,3,4,7,8,23,24,17,18,19,20,9,11,10,12,13,14,15,16,25,32,29,26,30,27,28,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s5d6;s3d4;s7d8;d9;s10s14;;;;s17;s18;;;s11;s23;s12s21s22;s9d16;d15s16;s17s18s24;s25;s13s16;s19s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;s29;s30;s28;s29;/rC:1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;0,1.0051,0;.8674,-1.4976,0;5.205,-.0101,0;.8674,-3.508,0;3.4668,1.0001,0;;.8674,-.4976,0;1.7348,1.0051,0;9.4322,-2.0672,0;7.8007,-2.6575,0;9.7741,-3.0124,0;8.1426,-3.6027,0;1.8674,-5.258,0;-.1326,-5.258,0;6.0696,-.5126,0;6.9341,-1.0151,0;.8674,-5.258,0;.8674,1.5126,0;1.7348,0,0;8.4472,-1.8945,0;.8674,-6.258,0;2.6023,1.5026,0;9.1311,-3.785,0;-.8653,-.5012,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4339,-3.249,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4337,1.2538,0;9.4322,-1.5672,0;9.9246,-1.9808,0;7.3669,-2.9062,0;7.4807,-2.2732,0;10.2071,-2.7624,0;10.0963,-3.3948,0;8.1397,-4.1027,0;7.6499,-3.6876,0;1.8674,-4.758,0;1.8674,-5.758,0;2.3674,-5.258,0;-.1326,-5.758,0;-.1326,-4.758,0;-.6326,-5.258,0;6.3208,-.0803,0;5.8183,-.9449,0;7.1854,-.5828,0;6.6829,-1.4474,0;1.3674,-6.258,0;.3674,-6.258,0;2.6037,2.0026,0;8.6186,-1.4248,0;.8674,-6.758,0;
Duplicates	DB02491_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02491_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02491_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02491_p7.sdf