CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199134_p0 (2542073)

Formula C₁₈H₂₉N₅O₂S

MW 379.52

InChIKey VXSBPUHYZOSXTM-BDGWVKIONA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

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 1.23

logP 2.0077

PSA 105.81

MR 111.472

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.53489

PM7_Total_Energy_ev -4300.73752

PM7_Electronic_Energy_ev -34922.59121

PM7_Dipole_Debye 7.15512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.883

PM7_LUMO_Energy_ev -0.885

PM7_COSMO_Area_square_ang 412.1

PM7_COSMO_Volue_cubic_ang 465.01

PM7_Electron_Affinity_ev 0.885

PM7_Ionization_Energy_ev 8.883

PM7_Energy_Gap_ev 7.998

PM7_Global_Hardness_ev 3.999

PM7_Global_Softness_ev 0.25006251562890724

PM7_Chemical_Potential_ev -4.884

PM7_Electronigativity_ev 4.884

PM7_Back_Donation_Energy_ev -0.99975

PM7_Electrophilicity_ev 2.9824276069017253

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

SMILES c1c(sc(n1)NC(=O)C)CN2CCN(CC2)CC(=O)NC3CCCCC3

Canonical_SMILES O=C(NC1CCCCC1)CN1CCN(CC1)Cc1cnc(s1)NC(=O)C

InChI 1/C18H29N5O2S/c1-14(24)20-18-19-11-16(26-18)12-22-7-9-23(10-8-22)13-17(25)21-15-5-3-2-4-6-15/h11,15H,2-10,12-13H2,1H3,(H,21,25)(H,19,20,24)/f/h20-21H

InChI_3D 1S/C18H29N5O2S/c1-14(24)20-18-19-11-16(26-18)12-22-7-9-23(10-8-22)13-17(25)21-15-5-3-2-4-6-15/h11,15H,2-10,12-13H2,1H3,(H,21,25)(H,19,20,24)

AuxInfo 1/1/N:16,6,7,8,9,10,11,12,13,14,1,17,18,4,15,2,5,3,19,22,23,20,21,24,25,26/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;s6;s7;s8;;;s11;s12;s9s10;s4;s2;s5;s1d3;s11s12s17;s13s14s18;s3s4;s5s15;d4;d5;s2s3;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s22;s23;/rC:.0566,-3.0829,0;.8674,-2.4976,0;1.3673,-4.0381,0;1.5454,-5.761,0;.8674,3.5126,0;-1.2939,7.3001,0;-1.6368,6.3607,0;-.3099,7.4786,0;-.9892,5.592,0;.3377,6.7098,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,5.7626,0;2.1318,-6.571,0;.8674,-1.4976,0;.8674,2.5126,0;.3657,-4.0354,0;.8674,-.4976,0;.8674,1.5126,0;1.9537,-4.8481,0;.0014,4.0126,0;.5507,-5.8638,0;1.7334,4.0126,0;1.6784,-3.0831,0;-.4187,-2.9276,0;-1.2954,7.8001,0;-1.7864,7.3864,0;-2.0698,6.6107,0;-1.9578,5.9774,0;.1223,7.7298,0;-.4828,7.9477,0;-1.4222,5.342,0;-.8191,5.1218,0;.7722,6.4624,0;.6576,7.0941,0;-.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;.4941,5.6777,0;1.7268,-6.8642,0;2.5368,-6.2778,0;2.425,-6.976,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;2.451,-4.7967,0;-.4316,3.7626,0;

Duplicates CHEMBL5199134_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199134_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199134_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199134_p0.sdf

Formula	C₁₈H₂₉N₅O₂S
MW	379.52
InChIKey	VXSBPUHYZOSXTM-BDGWVKIONA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
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	1.23
logP	2.0077
PSA	105.81
MR	111.472
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.53489
PM7_Total_Energy_ev	-4300.73752
PM7_Electronic_Energy_ev	-34922.59121
PM7_Dipole_Debye	7.15512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.883
PM7_LUMO_Energy_ev	-0.885
PM7_COSMO_Area_square_ang	412.1
PM7_COSMO_Volue_cubic_ang	465.01
PM7_Electron_Affinity_ev	0.885
PM7_Ionization_Energy_ev	8.883
PM7_Energy_Gap_ev	7.998
PM7_Global_Hardness_ev	3.999
PM7_Global_Softness_ev	0.25006251562890724
PM7_Chemical_Potential_ev	-4.884
PM7_Electronigativity_ev	4.884
PM7_Back_Donation_Energy_ev	-0.99975
PM7_Electrophilicity_ev	2.9824276069017253
OPENEYE_Name	2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-yl]-~{N}-cyclohexyl-acetamide
SMILES	c1c(sc(n1)NC(=O)C)CN2CCN(CC2)CC(=O)NC3CCCCC3
Canonical_SMILES	O=C(NC1CCCCC1)CN1CCN(CC1)Cc1cnc(s1)NC(=O)C
InChI	1/C18H29N5O2S/c1-14(24)20-18-19-11-16(26-18)12-22-7-9-23(10-8-22)13-17(25)21-15-5-3-2-4-6-15/h11,15H,2-10,12-13H2,1H3,(H,21,25)(H,19,20,24)/f/h20-21H
InChI_3D	1S/C18H29N5O2S/c1-14(24)20-18-19-11-16(26-18)12-22-7-9-23(10-8-22)13-17(25)21-15-5-3-2-4-6-15/h11,15H,2-10,12-13H2,1H3,(H,21,25)(H,19,20,24)
AuxInfo	1/1/N:16,6,7,8,9,10,11,12,13,14,1,17,18,4,15,2,5,3,19,22,23,20,21,24,25,26/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;s6;s7;s8;;;s11;s12;s9s10;s4;s2;s5;s1d3;s11s12s17;s13s14s18;s3s4;s5s15;d4;d5;s2s3;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s22;s23;/rC:.0566,-3.0829,0;.8674,-2.4976,0;1.3673,-4.0381,0;1.5454,-5.761,0;.8674,3.5126,0;-1.2939,7.3001,0;-1.6368,6.3607,0;-.3099,7.4786,0;-.9892,5.592,0;.3377,6.7098,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,5.7626,0;2.1318,-6.571,0;.8674,-1.4976,0;.8674,2.5126,0;.3657,-4.0354,0;.8674,-.4976,0;.8674,1.5126,0;1.9537,-4.8481,0;.0014,4.0126,0;.5507,-5.8638,0;1.7334,4.0126,0;1.6784,-3.0831,0;-.4187,-2.9276,0;-1.2954,7.8001,0;-1.7864,7.3864,0;-2.0698,6.6107,0;-1.9578,5.9774,0;.1223,7.7298,0;-.4828,7.9477,0;-1.4222,5.342,0;-.8191,5.1218,0;.7722,6.4624,0;.6576,7.0941,0;-.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;.4941,5.6777,0;1.7268,-6.8642,0;2.5368,-6.2778,0;2.425,-6.976,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;2.451,-4.7967,0;-.4316,3.7626,0;
Duplicates	CHEMBL5199134_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199134_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199134_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199134_p0.sdf