CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199134_p7 (2542074)

Formula C₁₈H₃₀N₅O₂S

MW 380.53

InChIKey VXSBPUHYZOSXTM-YWBQTANHNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 2.2219

PSA 107.01

MR 112.435

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.7865

PM7_Total_Energy_ev -4308.23503

PM7_Electronic_Energy_ev -34779.75252

PM7_Dipole_Debye 14.39594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.197

PM7_LUMO_Energy_ev -3.832

PM7_COSMO_Area_square_ang 416.41

PM7_COSMO_Volue_cubic_ang 469.03

PM7_Electron_Affinity_ev 3.832

PM7_Ionization_Energy_ev 11.197

PM7_Energy_Gap_ev 7.365

PM7_Global_Hardness_ev 3.6825

PM7_Global_Softness_ev 0.27155465037338766

PM7_Chemical_Potential_ev -7.5145

PM7_Electronigativity_ev 7.5145

PM7_Back_Donation_Energy_ev -0.920625

PM7_Electrophilicity_ev 7.667034657162254

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

SMILES c1c(sc(n1)NC(=O)C)CN2CC[NH+](CC2)CC(=O)NC3CCCCC3

Canonical_SMILES O=C(NC1CCCCC1)C[NH+]1CCN(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)/p+1/fC18H30N5O2S/h20-21,23H/q+1

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)/p+1

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:56nCCCCCCCCCCCCCCCCCCNNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:.0566,-3.0829,0;.8674,-2.4976,0;1.3673,-4.0381,0;1.5454,-5.761,0;-.9043,3.6158,0;-4.9975,5.1201,0;-4.6545,4.1807,0;-4.3599,5.8905,0;-3.6639,4.01,0;-3.3693,5.7198,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.0163,4.7787,0;2.1318,-6.571,0;.8674,-1.4976,0;-.2601,2.851,0;.3657,-4.0354,0;.8674,-.4976,0;.8674,1.5126,0;1.9537,-4.8481,0;-1.8888,3.4403,0;.5507,-5.8638,0;-.5641,4.5562,0;1.6784,-3.0831,0;-.4187,-2.9276,0;-5.3207,5.5015,0;-5.4297,4.8688,0;-5.1467,4.0929,0;-4.653,3.6807,0;-4.1911,6.3612,0;-4.7943,6.138,0;-3.834,3.5398,0;-3.2309,3.76,0;-2.8776,5.8105,0;-3.3722,6.2198,0;-.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;-2.5847,5.0312,0;1.7268,-6.8642,0;2.5368,-6.2778,0;2.425,-6.976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;2.451,-4.7967,0;-2.0589,2.9701,0;1.1895,1.895,0;

Duplicates CHEMBL5199134_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199134_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199134_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199134_p7.sdf

Formula	C₁₈H₃₀N₅O₂S
MW	380.53
InChIKey	VXSBPUHYZOSXTM-YWBQTANHNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	2.2219
PSA	107.01
MR	112.435
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.7865
PM7_Total_Energy_ev	-4308.23503
PM7_Electronic_Energy_ev	-34779.75252
PM7_Dipole_Debye	14.39594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.197
PM7_LUMO_Energy_ev	-3.832
PM7_COSMO_Area_square_ang	416.41
PM7_COSMO_Volue_cubic_ang	469.03
PM7_Electron_Affinity_ev	3.832
PM7_Ionization_Energy_ev	11.197
PM7_Energy_Gap_ev	7.365
PM7_Global_Hardness_ev	3.6825
PM7_Global_Softness_ev	0.27155465037338766
PM7_Chemical_Potential_ev	-7.5145
PM7_Electronigativity_ev	7.5145
PM7_Back_Donation_Energy_ev	-0.920625
PM7_Electrophilicity_ev	7.667034657162254
OPENEYE_Name	2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-ium-1-yl]-~{N}-cyclohexyl-acetamide
SMILES	c1c(sc(n1)NC(=O)C)CN2CC[NH+](CC2)CC(=O)NC3CCCCC3
Canonical_SMILES	O=C(NC1CCCCC1)C[NH+]1CCN(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)/p+1/fC18H30N5O2S/h20-21,23H/q+1
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)/p+1
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:56nCCCCCCCCCCCCCCCCCCNNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:.0566,-3.0829,0;.8674,-2.4976,0;1.3673,-4.0381,0;1.5454,-5.761,0;-.9043,3.6158,0;-4.9975,5.1201,0;-4.6545,4.1807,0;-4.3599,5.8905,0;-3.6639,4.01,0;-3.3693,5.7198,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.0163,4.7787,0;2.1318,-6.571,0;.8674,-1.4976,0;-.2601,2.851,0;.3657,-4.0354,0;.8674,-.4976,0;.8674,1.5126,0;1.9537,-4.8481,0;-1.8888,3.4403,0;.5507,-5.8638,0;-.5641,4.5562,0;1.6784,-3.0831,0;-.4187,-2.9276,0;-5.3207,5.5015,0;-5.4297,4.8688,0;-5.1467,4.0929,0;-4.653,3.6807,0;-4.1911,6.3612,0;-4.7943,6.138,0;-3.834,3.5398,0;-3.2309,3.76,0;-2.8776,5.8105,0;-3.3722,6.2198,0;-.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;-2.5847,5.0312,0;1.7268,-6.8642,0;2.5368,-6.2778,0;2.425,-6.976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;2.451,-4.7967,0;-2.0589,2.9701,0;1.1895,1.895,0;
Duplicates	CHEMBL5199134_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199134_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199134_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199134_p7.sdf