CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112434_s0_t0 (13634)

Formula C₂₂H₂₄N₆O₂S

MW 436.53

InChIKey HNILUBWECDHYCN-ULGJOHMYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 4.1579

PSA 147.24

MR 122.961

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.70594

PM7_Total_Energy_ev -4909.62789

PM7_Electronic_Energy_ev -44502.33521

PM7_Dipole_Debye 9.93359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.196

PM7_LUMO_Energy_ev -1.394

PM7_COSMO_Area_square_ang 407.5

PM7_COSMO_Volue_cubic_ang 521.58

PM7_Electron_Affinity_ev 1.394

PM7_Ionization_Energy_ev 9.196

PM7_Energy_Gap_ev 7.802

PM7_Global_Hardness_ev 3.901

PM7_Global_Softness_ev 0.2563445270443476

PM7_Chemical_Potential_ev -5.295

PM7_Electronigativity_ev 5.295

PM7_Back_Donation_Energy_ev -0.97525

PM7_Electrophilicity_ev 3.593568956677775

OPENEYE_Name ~{N}-[2-[[~{N}-[4-[3-(acetamidomethyl)phenyl]thiazol-2-yl]carbamimidoyl]amino]ethyl]benzamide

SMILES c1ccc(cc1)C(=O)NCCNC(=N)Nc2nc(cs2)c3cccc(c3)CNC(=O)C

Canonical_SMILES N=C(Nc1scc(n1)c1cccc(c1)CNC(=O)C)NCCNC(=O)c1ccccc1

InChI 1/C22H24N6O2S/c1-15(29)26-13-16-6-5-9-18(12-16)19-14-31-22(27-19)28-21(23)25-11-10-24-20(30)17-7-3-2-4-8-17/h2-9,12,14H,10-11,13H2,1H3,(H,24,30)(H,26,29)(H3,23,25,27,28)/f/h23-26,28H

InChI_3D 1S/C22H24N6O2S/c1-15(29)26-13-16-6-5-9-18(12-16)19-14-31-22(27-19)28-21(23)25-11-10-24-20(30)17-7-3-2-4-8-17/h2-9,12,14H,10-11,13H2,1H3,(H,24,30)(H,26,29)(H3,23,25,27,28)

AuxInfo 1/1/N:19,1,2,3,4,8,6,7,5,21,22,9,20,10,17,13,12,11,14,16,18,15,24,26,28,27,23,25,30,29,31/E:(3,4)(7,8)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5d9;d6s7;d8s9;d10s11;;s12;;;s17;s13;;s21;s14d15;w18;s15s18;s16s21;s17s20;s18s22;d16;d17;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s26;s27;s28;/rC:9.371,-2.8226,0;8.4204,-3.1331,0;9.5831,-1.8453,0;-.77,-2.5338,0;-.1846,-1.7229,0;7.6743,-2.4595,0;8.8369,-1.1717,0;-1.7697,-2.4288,0;-1.5886,-.7033,0;-.3065,.9519,0;-.5889,-.8082,0;7.8788,-1.4754,0;-2.1841,-1.513,0;;1.3131,.9519,0;7.1365,-.8053,0;-4.7608,-2.1133,0;3.0068,.5895,0;-5.7554,-2.0089,0;-3.1786,-1.4086,0;5.4428,-.4429,0;4.7005,.2272,0;1.0014,0,0;2.7976,-.3883,0;2.2646,1.2597,0;6.1851,-1.1131,0;-4.1731,-1.3042,0;3.9583,.8973,0;7.3457,.1726,0;-4.354,-3.0268,0;.5007,1.5426,0;9.7421,-3.1577,0;8.3165,-3.6222,0;10.059,-1.6921,0;-.5659,-2.9902,0;.3126,-1.7751,0;7.199,-2.6148,0;8.943,-.6831,0;-2.0624,-2.8342,0;-1.7906,-.2459,0;-.7821,1.1062,0;-5.8076,-2.5062,0;-5.7031,-1.5116,0;-6.2526,-1.9567,0;-3.2308,-1.9059,0;-3.1264,-.9114,0;5.7779,-.0718,0;5.1077,-.8141,0;4.3655,-.144,0;5.0356,.5983,0;3.1687,-.7234,0;2.3692,1.7486,0;6.0805,-1.602,0;-4.3766,-.8475,0;4.0629,1.3862,0;

Duplicates CHEMBL112434_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112434_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112434_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112434_s0_t0.sdf

Formula	C₂₂H₂₄N₆O₂S
MW	436.53
InChIKey	HNILUBWECDHYCN-ULGJOHMYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	4.1579
PSA	147.24
MR	122.961
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.70594
PM7_Total_Energy_ev	-4909.62789
PM7_Electronic_Energy_ev	-44502.33521
PM7_Dipole_Debye	9.93359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.196
PM7_LUMO_Energy_ev	-1.394
PM7_COSMO_Area_square_ang	407.5
PM7_COSMO_Volue_cubic_ang	521.58
PM7_Electron_Affinity_ev	1.394
PM7_Ionization_Energy_ev	9.196
PM7_Energy_Gap_ev	7.802
PM7_Global_Hardness_ev	3.901
PM7_Global_Softness_ev	0.2563445270443476
PM7_Chemical_Potential_ev	-5.295
PM7_Electronigativity_ev	5.295
PM7_Back_Donation_Energy_ev	-0.97525
PM7_Electrophilicity_ev	3.593568956677775
OPENEYE_Name	~{N}-[2-[[~{N}-[4-[3-(acetamidomethyl)phenyl]thiazol-2-yl]carbamimidoyl]amino]ethyl]benzamide
SMILES	c1ccc(cc1)C(=O)NCCNC(=N)Nc2nc(cs2)c3cccc(c3)CNC(=O)C
Canonical_SMILES	N=C(Nc1scc(n1)c1cccc(c1)CNC(=O)C)NCCNC(=O)c1ccccc1
InChI	1/C22H24N6O2S/c1-15(29)26-13-16-6-5-9-18(12-16)19-14-31-22(27-19)28-21(23)25-11-10-24-20(30)17-7-3-2-4-8-17/h2-9,12,14H,10-11,13H2,1H3,(H,24,30)(H,26,29)(H3,23,25,27,28)/f/h23-26,28H
InChI_3D	1S/C22H24N6O2S/c1-15(29)26-13-16-6-5-9-18(12-16)19-14-31-22(27-19)28-21(23)25-11-10-24-20(30)17-7-3-2-4-8-17/h2-9,12,14H,10-11,13H2,1H3,(H,24,30)(H,26,29)(H3,23,25,27,28)
AuxInfo	1/1/N:19,1,2,3,4,8,6,7,5,21,22,9,20,10,17,13,12,11,14,16,18,15,24,26,28,27,23,25,30,29,31/E:(3,4)(7,8)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5d9;d6s7;d8s9;d10s11;;s12;;;s17;s13;;s21;s14d15;w18;s15s18;s16s21;s17s20;s18s22;d16;d17;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s26;s27;s28;/rC:9.371,-2.8226,0;8.4204,-3.1331,0;9.5831,-1.8453,0;-.77,-2.5338,0;-.1846,-1.7229,0;7.6743,-2.4595,0;8.8369,-1.1717,0;-1.7697,-2.4288,0;-1.5886,-.7033,0;-.3065,.9519,0;-.5889,-.8082,0;7.8788,-1.4754,0;-2.1841,-1.513,0;;1.3131,.9519,0;7.1365,-.8053,0;-4.7608,-2.1133,0;3.0068,.5895,0;-5.7554,-2.0089,0;-3.1786,-1.4086,0;5.4428,-.4429,0;4.7005,.2272,0;1.0014,0,0;2.7976,-.3883,0;2.2646,1.2597,0;6.1851,-1.1131,0;-4.1731,-1.3042,0;3.9583,.8973,0;7.3457,.1726,0;-4.354,-3.0268,0;.5007,1.5426,0;9.7421,-3.1577,0;8.3165,-3.6222,0;10.059,-1.6921,0;-.5659,-2.9902,0;.3126,-1.7751,0;7.199,-2.6148,0;8.943,-.6831,0;-2.0624,-2.8342,0;-1.7906,-.2459,0;-.7821,1.1062,0;-5.8076,-2.5062,0;-5.7031,-1.5116,0;-6.2526,-1.9567,0;-3.2308,-1.9059,0;-3.1264,-.9114,0;5.7779,-.0718,0;5.1077,-.8141,0;4.3655,-.144,0;5.0356,.5983,0;3.1687,-.7234,0;2.3692,1.7486,0;6.0805,-1.602,0;-4.3766,-.8475,0;4.0629,1.3862,0;
Duplicates	CHEMBL112434_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112434_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112434_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112434_s0_t0.sdf