CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109602_s0_p7 (10329)

Formula C₁₉H₂₆N₆O₆S

MW 466.51

InChIKey ZCBOGFQZYMUMCO-OYSUDCQKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 61

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 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -1.72

logP 1.5874

PSA 187.75

MR 126.048

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.21063

PM7_Total_Energy_ev -5747.50727

PM7_Electronic_Energy_ev -48940.08764

PM7_Dipole_Debye 33.6147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.48

PM7_LUMO_Energy_ev -2.164

PM7_COSMO_Area_square_ang 448.88

PM7_COSMO_Volue_cubic_ang 525.96

PM7_Electron_Affinity_ev 2.164

PM7_Ionization_Energy_ev 7.48

PM7_Energy_Gap_ev 5.316

PM7_Global_Hardness_ev 2.658

PM7_Global_Softness_ev 0.3762227238525207

PM7_Chemical_Potential_ev -4.822

PM7_Electronigativity_ev 4.822

PM7_Back_Donation_Energy_ev -0.6645

PM7_Electrophilicity_ev 4.373905944319037

OPENEYE_Name (2~{S},3~{R})-3-[3-[[amino(azaniumylidene)methyl]amino]propyl]-1-[4-(benzenesulfonyl)piperazine-1-carbonyl]-4-oxo-azetidine-2-carboxylate

SMILES c1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)N3C(=O)C(C3C(=O)[O-])CCCNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])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/h22H,20-21H2

InChI_3D 1S/C19H27N6O6S/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/h1-3,5-6,14-15,22H,4,7-12,20-21H2,(H,27,28)/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:m/E:m/CRV:32.6/rA:58cCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s11;s12;s7;s8s15;s15;s17;s18;d9;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;s20;/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;-1.4822,-4.1882,0;1.7334,-1.9976,0;1.8674,2.5126,0;-.1326,2.5126,0;.1909,-4.6365,0;.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;-5.8888,-3.696,0;-7.1136,-2.4712,0;-6.8894,-1.6347,0;-5.2164,-1.1864,0;-5.0523,-3.4718,0;

Duplicates CHEMBL109602_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109602_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109602_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109602_s0_p7.sdf

Formula	C₁₉H₂₆N₆O₆S
MW	466.51
InChIKey	ZCBOGFQZYMUMCO-OYSUDCQKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	61
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	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-1.72
logP	1.5874
PSA	187.75
MR	126.048
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.21063
PM7_Total_Energy_ev	-5747.50727
PM7_Electronic_Energy_ev	-48940.08764
PM7_Dipole_Debye	33.6147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.48
PM7_LUMO_Energy_ev	-2.164
PM7_COSMO_Area_square_ang	448.88
PM7_COSMO_Volue_cubic_ang	525.96
PM7_Electron_Affinity_ev	2.164
PM7_Ionization_Energy_ev	7.48
PM7_Energy_Gap_ev	5.316
PM7_Global_Hardness_ev	2.658
PM7_Global_Softness_ev	0.3762227238525207
PM7_Chemical_Potential_ev	-4.822
PM7_Electronigativity_ev	4.822
PM7_Back_Donation_Energy_ev	-0.6645
PM7_Electrophilicity_ev	4.373905944319037
OPENEYE_Name	(2~{S},3~{R})-3-[3-[[amino(azaniumylidene)methyl]amino]propyl]-1-[4-(benzenesulfonyl)piperazine-1-carbonyl]-4-oxo-azetidine-2-carboxylate
SMILES	c1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)N3C(=O)C(C3C(=O)[O-])CCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])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/h22H,20-21H2
InChI_3D	1S/C19H27N6O6S/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/h1-3,5-6,14-15,22H,4,7-12,20-21H2,(H,27,28)/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:m/E:m/CRV:32.6/rA:58cCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s11;s12;s7;s8s15;s15;s17;s18;d9;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;s20;/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;-1.4822,-4.1882,0;1.7334,-1.9976,0;1.8674,2.5126,0;-.1326,2.5126,0;.1909,-4.6365,0;.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;-5.8888,-3.696,0;-7.1136,-2.4712,0;-6.8894,-1.6347,0;-5.2164,-1.1864,0;-5.0523,-3.4718,0;
Duplicates	CHEMBL109602_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109602_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109602_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109602_s0_p7.sdf