CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08095 (7642)

Formula C₂₃H₂₆ClN₅O₃

MW 455.94

InChIKey ZWYFTKPEHRQCCW-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 5.2261

PSA 99.61

MR 127.128

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.52874

PM7_Total_Energy_ev -5259.4248

PM7_Electronic_Energy_ev -47271.30957

PM7_Dipole_Debye 3.43541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.478

PM7_LUMO_Energy_ev -0.524

PM7_COSMO_Area_square_ang 449.71

PM7_COSMO_Volue_cubic_ang 539.87

PM7_Electron_Affinity_ev 0.524

PM7_Ionization_Energy_ev 8.478

PM7_Energy_Gap_ev 7.954

PM7_Global_Hardness_ev 3.977

PM7_Global_Softness_ev 0.25144581342720645

PM7_Chemical_Potential_ev -4.501

PM7_Electronigativity_ev 4.501

PM7_Back_Donation_Energy_ev -0.99425

PM7_Electrophilicity_ev 2.5470204928337945

OPENEYE_Name 3-(2-chlorophenyl)-1-[2-[[(1~{S})-2-hydroxy-1,2-dimethyl-propyl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea

SMILES c1ccc(c(c1)NC(=O)N(c2ccc(cc2)OC)c3ccnc(n3)NC(C)C(C)(C)O)Cl

Canonical_SMILES COc1ccc(cc1)N(C(=O)Nc1ccccc1Cl)c1ccnc(n1)N[C@H](C(O)(C)C)C

InChI 1/C23H26ClN5O3/c1-15(23(2,3)31)26-21-25-14-13-20(28-21)29(16-9-11-17(32-4)12-10-16)22(30)27-19-8-6-5-7-18(19)24/h5-15,31H,1-4H3,(H,27,30)(H,25,26,28)/f/h26-27H

InChI_3D 1S/C23H26ClN5O3/c1-15(23(2,3)31)26-21-25-14-13-20(28-21)29(16-9-11-17(32-4)12-10-16)22(30)27-19-8-6-5-7-18(19)24/h5-15,31H,1-4H3,(H,27,30)(H,25,26,28)/t15-/m0/s1

AuxInfo 1/1/N:18,19,20,21,2,1,8,3,4,5,6,7,9,10,22,11,13,14,12,15,16,17,23,32,24,27,26,25,28,29,30,31/E:(2,3)(9,10)(11,12)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d9;s4d5;d3;s6d7;d8s12;s9;;;;;;;s18;s19s20s22;s10d16;d15s16;s12s17;s16s22;s11s15s17;d17;s23;s13s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s26;s27;s30;/rC:-2.5998,-3.4924,0;-2.6056,-4.4924,0;-1.7337,-2.9924,0;2.38,-3.3726,0;3.2475,-1.8701,0;3.2506,-3.8752,0;4.1181,-2.3727,0;-1.7366,-4.9976,0;;0,1.0051,0;2.3829,-2.3726,0;-.8647,-3.4976,0;4.124,-3.3778,0;-.8617,-4.5027,0;.8674,-.4976,0;1.7348,1.0051,0;.0014,-1.9976,0;1.6052,2.5055,0;3.608,3.4997,0;4.6051,2.4968,0;4.99,-4.8778,0;2.6052,2.5026,0;3.6052,2.4997,0;.8674,1.5126,0;1.7348,0,0;.0014,-2.9976,0;2.6023,1.5026,0;.8674,-1.4976,0;-.8647,-1.4976,0;3.6023,1.4997,0;4.99,-3.8778,0;.0029,-5.0053,0;-3.032,-3.2411,0;-3.0397,-4.7405,0;-1.7329,-2.4924,0;1.9467,-3.622,0;3.2468,-1.3701,0;3.2491,-4.3752,0;4.5503,-2.1214,0;-1.7395,-5.4976,0;-.4327,-.2506,0;-.4337,1.2538,0;1.6037,2.0055,0;1.6066,3.0055,0;1.1052,2.5069,0;4.108,3.4983,0;3.108,3.5011,0;3.6095,3.9997,0;4.6037,1.9968,0;4.6066,2.9968,0;5.1051,2.4954,0;4.49,-4.8778,0;5.49,-4.8778,0;4.99,-5.3778,0;2.6066,3.0026,0;.4344,-3.2476,0;3.0346,1.2513,0;4.0346,1.2485,0;

Duplicates DB08095

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08095.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08095.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08095.sdf

Formula	C₂₃H₂₆ClN₅O₃
MW	455.94
InChIKey	ZWYFTKPEHRQCCW-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	5.2261
PSA	99.61
MR	127.128
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.52874
PM7_Total_Energy_ev	-5259.4248
PM7_Electronic_Energy_ev	-47271.30957
PM7_Dipole_Debye	3.43541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.478
PM7_LUMO_Energy_ev	-0.524
PM7_COSMO_Area_square_ang	449.71
PM7_COSMO_Volue_cubic_ang	539.87
PM7_Electron_Affinity_ev	0.524
PM7_Ionization_Energy_ev	8.478
PM7_Energy_Gap_ev	7.954
PM7_Global_Hardness_ev	3.977
PM7_Global_Softness_ev	0.25144581342720645
PM7_Chemical_Potential_ev	-4.501
PM7_Electronigativity_ev	4.501
PM7_Back_Donation_Energy_ev	-0.99425
PM7_Electrophilicity_ev	2.5470204928337945
OPENEYE_Name	3-(2-chlorophenyl)-1-[2-[[(1~{S})-2-hydroxy-1,2-dimethyl-propyl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea
SMILES	c1ccc(c(c1)NC(=O)N(c2ccc(cc2)OC)c3ccnc(n3)NC(C)C(C)(C)O)Cl
Canonical_SMILES	COc1ccc(cc1)N(C(=O)Nc1ccccc1Cl)c1ccnc(n1)N[C@H](C(O)(C)C)C
InChI	1/C23H26ClN5O3/c1-15(23(2,3)31)26-21-25-14-13-20(28-21)29(16-9-11-17(32-4)12-10-16)22(30)27-19-8-6-5-7-18(19)24/h5-15,31H,1-4H3,(H,27,30)(H,25,26,28)/f/h26-27H
InChI_3D	1S/C23H26ClN5O3/c1-15(23(2,3)31)26-21-25-14-13-20(28-21)29(16-9-11-17(32-4)12-10-16)22(30)27-19-8-6-5-7-18(19)24/h5-15,31H,1-4H3,(H,27,30)(H,25,26,28)/t15-/m0/s1
AuxInfo	1/1/N:18,19,20,21,2,1,8,3,4,5,6,7,9,10,22,11,13,14,12,15,16,17,23,32,24,27,26,25,28,29,30,31/E:(2,3)(9,10)(11,12)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d9;s4d5;d3;s6d7;d8s12;s9;;;;;;;s18;s19s20s22;s10d16;d15s16;s12s17;s16s22;s11s15s17;d17;s23;s13s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s26;s27;s30;/rC:-2.5998,-3.4924,0;-2.6056,-4.4924,0;-1.7337,-2.9924,0;2.38,-3.3726,0;3.2475,-1.8701,0;3.2506,-3.8752,0;4.1181,-2.3727,0;-1.7366,-4.9976,0;;0,1.0051,0;2.3829,-2.3726,0;-.8647,-3.4976,0;4.124,-3.3778,0;-.8617,-4.5027,0;.8674,-.4976,0;1.7348,1.0051,0;.0014,-1.9976,0;1.6052,2.5055,0;3.608,3.4997,0;4.6051,2.4968,0;4.99,-4.8778,0;2.6052,2.5026,0;3.6052,2.4997,0;.8674,1.5126,0;1.7348,0,0;.0014,-2.9976,0;2.6023,1.5026,0;.8674,-1.4976,0;-.8647,-1.4976,0;3.6023,1.4997,0;4.99,-3.8778,0;.0029,-5.0053,0;-3.032,-3.2411,0;-3.0397,-4.7405,0;-1.7329,-2.4924,0;1.9467,-3.622,0;3.2468,-1.3701,0;3.2491,-4.3752,0;4.5503,-2.1214,0;-1.7395,-5.4976,0;-.4327,-.2506,0;-.4337,1.2538,0;1.6037,2.0055,0;1.6066,3.0055,0;1.1052,2.5069,0;4.108,3.4983,0;3.108,3.5011,0;3.6095,3.9997,0;4.6037,1.9968,0;4.6066,2.9968,0;5.1051,2.4954,0;4.49,-4.8778,0;5.49,-4.8778,0;4.99,-5.3778,0;2.6066,3.0026,0;.4344,-3.2476,0;3.0346,1.2513,0;4.0346,1.2485,0;
Duplicates	DB08095
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08095.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08095.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08095.sdf