CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109602_s0_p0 (10328)

Formula C₁₉H₂₆N₆O₆S

MW 466.51

InChIKey ZCBOGFQZYMUMCO-AYNZOHTRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 12

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -2.43

logP 1.3732

PSA 185.58

MR 125.086

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.35691

PM7_Total_Energy_ev -5749.18678

PM7_Electronic_Energy_ev -48787.78096

PM7_Dipole_Debye 3.41096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.194

PM7_LUMO_Energy_ev -0.706

PM7_COSMO_Area_square_ang 449.95

PM7_COSMO_Volue_cubic_ang 526.86

PM7_Electron_Affinity_ev 0.706

PM7_Ionization_Energy_ev 9.194

PM7_Energy_Gap_ev 8.488

PM7_Global_Hardness_ev 4.244

PM7_Global_Softness_ev 0.235626767200754

PM7_Chemical_Potential_ev -4.95

PM7_Electronigativity_ev 4.95

PM7_Back_Donation_Energy_ev -1.061

PM7_Electrophilicity_ev 2.8867224316682374

OPENEYE_Name (2~{S},3~{R})-1-[4-(benzenesulfonyl)piperazine-1-carbonyl]-3-(3-guanidinopropyl)-4-oxo-azetidine-2-carboxylic acid

SMILES c1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)N3C(=O)C(C3C(=O)O)CCCNC(=N)N

Canonical_SMILES NC(=N)NCCC[C@H]1C(=O)N([C@@H]1C(=O)O)C(=O)N1CCN(CC1)S(=O)(=O)c1ccccc1

InChI 1/C19H26N6O6S/c20-18(21)22-8-4-7-14-15(17(27)28)25(16(14)26)19(29)23-9-11-24(12-10-23)32(30,31)13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,27,28)(H4,20,21,22)/f/h20,22,27H,21H2

InChI_3D 1S/C19H26N6O6S/c20-18(21)22-8-4-7-14-15(17(27)28)25(16(14)26)19(29)23-9-11-24(12-10-23)32(30,31)13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,27,28)(H4,20,21,22)/t14-,15+/m1/s1

AuxInfo 1/1/N:1,2,3,18,4,5,17,19,11,12,13,14,6,15,16,7,8,9,10,20,24,25,22,23,21,26,27,31,28,29,30,32/E:(2,3)(5,6)(9,10)(11,12)(20,21)(27,28)(30,31)/F:1,2,3,18,4,5,17,19,11,12,13,14,6,15,16,7,8,9,10,20,24,25,22,23,21,26,31,27,28,29,30,32/E:(2,3)(5,6)(9,10)(11,12)(30,31)/CRV:32.6/rA:58cCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s11;s12;s7;s8s15;s15;s17;s18;w9;s7s10s16;s10s11s12;s13s14;s9;s9s19;d7;d8;d10;;;s8;s6s23d29d30;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s24;s24;s25;s31;/rC:.8674,5.523,0;1.7349,5.0255,0;-.0001,5.0255,0;1.7349,4.0203,0;-.0001,4.0203,0;.8674,3.5126,0;-.9645,-1.7388,0;-.5162,-3.9294,0;-5.7941,-2.3765,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.2233,-2.7046,0;-.2574,-2.9634,0;-2.1892,-2.4458,0;-3.1551,-2.187,0;-4.121,-1.9282,0;-5.5353,-3.3424,0;.0014,-1.9976,0;.8674,-.4976,0;.8674,1.5126,0;-6.76,-2.1177,0;-5.087,-1.6694,0;-1.4645,-.8728,0;.1909,-4.6365,0;1.7334,-1.9976,0;1.8674,2.5126,0;-.1326,2.5126,0;-1.4822,-4.1882,0;.8674,2.5126,0;.8674,6.023,0;2.1676,5.2761,0;-.4327,5.2761,0;2.1686,3.7716,0;-.4338,3.7716,0;-.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;-1.3527,-3.1876,0;.2255,-3.0929,0;-2.3186,-2.9288,0;-2.0598,-1.9629,0;-3.2845,-2.67,0;-3.0257,-1.704,0;-4.2505,-2.4111,0;-3.9916,-1.4452,0;-5.0523,-3.4718,0;-7.1136,-2.4712,0;-6.8894,-1.6347,0;-5.2164,-1.1864,0;-1.6116,-4.6711,0;

Duplicates CHEMBL109602_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109602_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109602_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109602_s0_p0.sdf

Formula	C₁₉H₂₆N₆O₆S
MW	466.51
InChIKey	ZCBOGFQZYMUMCO-AYNZOHTRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	12
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-2.43
logP	1.3732
PSA	185.58
MR	125.086
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.35691
PM7_Total_Energy_ev	-5749.18678
PM7_Electronic_Energy_ev	-48787.78096
PM7_Dipole_Debye	3.41096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.194
PM7_LUMO_Energy_ev	-0.706
PM7_COSMO_Area_square_ang	449.95
PM7_COSMO_Volue_cubic_ang	526.86
PM7_Electron_Affinity_ev	0.706
PM7_Ionization_Energy_ev	9.194
PM7_Energy_Gap_ev	8.488
PM7_Global_Hardness_ev	4.244
PM7_Global_Softness_ev	0.235626767200754
PM7_Chemical_Potential_ev	-4.95
PM7_Electronigativity_ev	4.95
PM7_Back_Donation_Energy_ev	-1.061
PM7_Electrophilicity_ev	2.8867224316682374
OPENEYE_Name	(2~{S},3~{R})-1-[4-(benzenesulfonyl)piperazine-1-carbonyl]-3-(3-guanidinopropyl)-4-oxo-azetidine-2-carboxylic acid
SMILES	c1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)N3C(=O)C(C3C(=O)O)CCCNC(=N)N
Canonical_SMILES	NC(=N)NCCC[C@H]1C(=O)N([C@@H]1C(=O)O)C(=O)N1CCN(CC1)S(=O)(=O)c1ccccc1
InChI	1/C19H26N6O6S/c20-18(21)22-8-4-7-14-15(17(27)28)25(16(14)26)19(29)23-9-11-24(12-10-23)32(30,31)13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,27,28)(H4,20,21,22)/f/h20,22,27H,21H2
InChI_3D	1S/C19H26N6O6S/c20-18(21)22-8-4-7-14-15(17(27)28)25(16(14)26)19(29)23-9-11-24(12-10-23)32(30,31)13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,27,28)(H4,20,21,22)/t14-,15+/m1/s1
AuxInfo	1/1/N:1,2,3,18,4,5,17,19,11,12,13,14,6,15,16,7,8,9,10,20,24,25,22,23,21,26,27,31,28,29,30,32/E:(2,3)(5,6)(9,10)(11,12)(20,21)(27,28)(30,31)/F:1,2,3,18,4,5,17,19,11,12,13,14,6,15,16,7,8,9,10,20,24,25,22,23,21,26,31,27,28,29,30,32/E:(2,3)(5,6)(9,10)(11,12)(30,31)/CRV:32.6/rA:58cCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s11;s12;s7;s8s15;s15;s17;s18;w9;s7s10s16;s10s11s12;s13s14;s9;s9s19;d7;d8;d10;;;s8;s6s23d29d30;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s24;s24;s25;s31;/rC:.8674,5.523,0;1.7349,5.0255,0;-.0001,5.0255,0;1.7349,4.0203,0;-.0001,4.0203,0;.8674,3.5126,0;-.9645,-1.7388,0;-.5162,-3.9294,0;-5.7941,-2.3765,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.2233,-2.7046,0;-.2574,-2.9634,0;-2.1892,-2.4458,0;-3.1551,-2.187,0;-4.121,-1.9282,0;-5.5353,-3.3424,0;.0014,-1.9976,0;.8674,-.4976,0;.8674,1.5126,0;-6.76,-2.1177,0;-5.087,-1.6694,0;-1.4645,-.8728,0;.1909,-4.6365,0;1.7334,-1.9976,0;1.8674,2.5126,0;-.1326,2.5126,0;-1.4822,-4.1882,0;.8674,2.5126,0;.8674,6.023,0;2.1676,5.2761,0;-.4327,5.2761,0;2.1686,3.7716,0;-.4338,3.7716,0;-.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;-1.3527,-3.1876,0;.2255,-3.0929,0;-2.3186,-2.9288,0;-2.0598,-1.9629,0;-3.2845,-2.67,0;-3.0257,-1.704,0;-4.2505,-2.4111,0;-3.9916,-1.4452,0;-5.0523,-3.4718,0;-7.1136,-2.4712,0;-6.8894,-1.6347,0;-5.2164,-1.1864,0;-1.6116,-4.6711,0;
Duplicates	CHEMBL109602_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109602_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109602_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109602_s0_p0.sdf