CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185891_p0 (2527709)

Formula C₂₁H₂₉N₅O₂S

MW 415.55

InChIKey WAVVLOXOOREGMY-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 3.003

PSA 105.81

MR 125.349

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.31113

PM7_Total_Energy_ev -4668.72113

PM7_Electronic_Energy_ev -38434.88747

PM7_Dipole_Debye 7.21852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.7

PM7_LUMO_Energy_ev -0.898

PM7_COSMO_Area_square_ang 453.66

PM7_COSMO_Volue_cubic_ang 510.29

PM7_Electron_Affinity_ev 0.898

PM7_Ionization_Energy_ev 8.7

PM7_Energy_Gap_ev 7.802

PM7_Global_Hardness_ev 3.901

PM7_Global_Softness_ev 0.2563445270443476

PM7_Chemical_Potential_ev -4.799

PM7_Electronigativity_ev 4.799

PM7_Back_Donation_Energy_ev -0.97525

PM7_Electrophilicity_ev 2.951858625993335

OPENEYE_Name 2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-yl]-~{N}-(4-isopropylphenyl)acetamide

SMILES c1cc(ccc1C(C)C)NC(=O)CN2CCN(CC2)Cc3cnc(s3)NC(=O)C

Canonical_SMILES O=C(Nc1ccc(cc1)C(C)C)CN1CCN(CC1)Cc1cnc(s1)NC(=O)C

InChI 1/C21H29N5O2S/c1-15(2)17-4-6-18(7-5-17)24-20(28)14-26-10-8-25(9-11-26)13-19-12-22-21(29-19)23-16(3)27/h4-7,12,15H,8-11,13-14H2,1-3H3,(H,24,28)(H,22,23,27)/f/h23-24H

InChI_3D 1S/C21H29N5O2S/c1-15(2)17-4-6-18(7-5-17)24-20(28)14-26-10-8-25(9-11-26)13-19-12-22-21(29-19)23-16(3)27/h4-7,12,15H,8-11,13-14H2,1-3H3,(H,24,28)(H,22,23,27)

AuxInfo 1/1/N:17,18,16,1,2,3,4,12,13,14,15,5,19,20,21,10,6,7,8,11,9,22,26,25,23,24,27,28,29/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;;;;s12;s13;s10;;;s8;s11;s6s17s18;s5d9;s12s13s19;s14s15s20;s7s11;s9s10;d10;d11;s8s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s25;s26;/rC:.8659,6.5255,0;2.6009,6.5255,0;.8659,5.5203,0;2.6009,5.5203,0;.0566,-3.0829,0;1.7334,7.023,0;1.7334,5.0126,0;.8674,-2.4976,0;1.3673,-4.0381,0;1.5454,-5.761,0;.8674,3.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.1318,-6.571,0;.7334,8.773,0;2.7334,8.773,0;.8674,-1.4976,0;.8674,2.5126,0;1.7334,8.773,0;.3657,-4.0354,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,4.0126,0;1.9537,-4.8481,0;.5507,-5.8638,0;.0014,4.0126,0;1.6784,-3.0831,0;.4333,6.7761,0;3.0336,6.7761,0;.4322,5.2716,0;3.0347,5.2716,0;-.4187,-2.9276,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.7268,-6.8642,0;2.5368,-6.2778,0;2.425,-6.976,0;.7334,8.273,0;.7334,9.273,0;.2334,8.773,0;2.7334,9.273,0;2.7334,8.273,0;3.2334,8.773,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;1.7334,9.273,0;2.1664,3.7626,0;2.451,-4.7967,0;

Duplicates CHEMBL5185891_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185891_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185891_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185891_p0.sdf

Formula	C₂₁H₂₉N₅O₂S
MW	415.55
InChIKey	WAVVLOXOOREGMY-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	3.003
PSA	105.81
MR	125.349
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.31113
PM7_Total_Energy_ev	-4668.72113
PM7_Electronic_Energy_ev	-38434.88747
PM7_Dipole_Debye	7.21852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.7
PM7_LUMO_Energy_ev	-0.898
PM7_COSMO_Area_square_ang	453.66
PM7_COSMO_Volue_cubic_ang	510.29
PM7_Electron_Affinity_ev	0.898
PM7_Ionization_Energy_ev	8.7
PM7_Energy_Gap_ev	7.802
PM7_Global_Hardness_ev	3.901
PM7_Global_Softness_ev	0.2563445270443476
PM7_Chemical_Potential_ev	-4.799
PM7_Electronigativity_ev	4.799
PM7_Back_Donation_Energy_ev	-0.97525
PM7_Electrophilicity_ev	2.951858625993335
OPENEYE_Name	2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-yl]-~{N}-(4-isopropylphenyl)acetamide
SMILES	c1cc(ccc1C(C)C)NC(=O)CN2CCN(CC2)Cc3cnc(s3)NC(=O)C
Canonical_SMILES	O=C(Nc1ccc(cc1)C(C)C)CN1CCN(CC1)Cc1cnc(s1)NC(=O)C
InChI	1/C21H29N5O2S/c1-15(2)17-4-6-18(7-5-17)24-20(28)14-26-10-8-25(9-11-26)13-19-12-22-21(29-19)23-16(3)27/h4-7,12,15H,8-11,13-14H2,1-3H3,(H,24,28)(H,22,23,27)/f/h23-24H
InChI_3D	1S/C21H29N5O2S/c1-15(2)17-4-6-18(7-5-17)24-20(28)14-26-10-8-25(9-11-26)13-19-12-22-21(29-19)23-16(3)27/h4-7,12,15H,8-11,13-14H2,1-3H3,(H,24,28)(H,22,23,27)
AuxInfo	1/1/N:17,18,16,1,2,3,4,12,13,14,15,5,19,20,21,10,6,7,8,11,9,22,26,25,23,24,27,28,29/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;;;;s12;s13;s10;;;s8;s11;s6s17s18;s5d9;s12s13s19;s14s15s20;s7s11;s9s10;d10;d11;s8s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s25;s26;/rC:.8659,6.5255,0;2.6009,6.5255,0;.8659,5.5203,0;2.6009,5.5203,0;.0566,-3.0829,0;1.7334,7.023,0;1.7334,5.0126,0;.8674,-2.4976,0;1.3673,-4.0381,0;1.5454,-5.761,0;.8674,3.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.1318,-6.571,0;.7334,8.773,0;2.7334,8.773,0;.8674,-1.4976,0;.8674,2.5126,0;1.7334,8.773,0;.3657,-4.0354,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,4.0126,0;1.9537,-4.8481,0;.5507,-5.8638,0;.0014,4.0126,0;1.6784,-3.0831,0;.4333,6.7761,0;3.0336,6.7761,0;.4322,5.2716,0;3.0347,5.2716,0;-.4187,-2.9276,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.7268,-6.8642,0;2.5368,-6.2778,0;2.425,-6.976,0;.7334,8.273,0;.7334,9.273,0;.2334,8.773,0;2.7334,9.273,0;2.7334,8.273,0;3.2334,8.773,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;1.7334,9.273,0;2.1664,3.7626,0;2.451,-4.7967,0;
Duplicates	CHEMBL5185891_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185891_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185891_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185891_p0.sdf