CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109888_s0_p7 (10665)

Formula C₂₀H₂₂N₄O₅S

MW 430.48

InChIKey DBMMRUFZHANFAD-UGZUOPARNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 3.641

PSA 164.2

MR 115.352

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.95723

PM7_Total_Energy_ev -5148.75529

PM7_Electronic_Energy_ev -45406.93854

PM7_Dipole_Debye 29.18568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.874

PM7_LUMO_Energy_ev -1.413

PM7_COSMO_Area_square_ang 375.75

PM7_COSMO_Volue_cubic_ang 489.99

PM7_Electron_Affinity_ev 1.413

PM7_Ionization_Energy_ev 7.874

PM7_Energy_Gap_ev 6.461

PM7_Global_Hardness_ev 3.2305

PM7_Global_Softness_ev 0.3095496053242532

PM7_Chemical_Potential_ev -4.6435

PM7_Electronigativity_ev 4.6435

PM7_Back_Donation_Energy_ev -0.807625

PM7_Electrophilicity_ev 3.3372685729763196

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

SMILES c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N3C(=O)C(C3C(=O)[O-])CCCNC(=[NH2+])N

Canonical_SMILES OC(=O)[C@@H]1[C@@H](CCCNC(=[NH2])N)C(=O)N1S(=O)(=O)c1ccc(cc1)c1ccccc1

InChI 1/C20H22N4O5S/c21-20(22)23-12-4-7-16-17(19(26)27)24(18(16)25)30(28,29)15-10-8-14(9-11-15)13-5-2-1-3-6-13/h1-3,5-6,8-11,16-17H,4,7,12H2,(H,26,27)(H4,21,22,23)/f/h23H,21-22H2

InChI_3D 1S/C20H23N4O5S/c21-20(22)23-12-4-7-16-17(19(26)27)24(18(16)25)30(28,29)15-10-8-14(9-11-15)13-5-2-1-3-6-13/h1-3,5-6,8-11,16-17,23H,4,7,12,21-22H2,(H,26,27)/t16-,17+/m1/s1

AuxInfo 1/1/N:1,2,3,19,4,5,18,6,7,8,9,20,10,11,12,16,17,13,14,15,21,23,24,22,25,26,29,27,28,30/E:(2,3)(5,6)(8,9)(10,11)(21,22)(26,27)(28,29)/F:m/E:m/CRV:30.6/rA:52cCCCCCCCCCCCCCCCCCCCCN+NNNOOOOO-SHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;;s13;s14s16;s16;s18;s19;d15;s13s17;s15;s15s20;d13;d14;;;s14;s12s22d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s24;s21;/rC:5.9947,5.9339,0;6.2514,4.9673,0;5.0309,6.2004,0;5.537,4.2602,0;4.3165,5.4933,0;4.1119,2.8496,0;2.8914,4.0826,0;3.3975,2.1424,0;2.177,3.3755,0;4.5659,4.5196,0;3.8552,3.8161,0;2.4264,2.4018,0;.0051,.9999,0;.9948,-1.0051,0;-4.5044,-.8431,0;;.9999,-.0051,0;-1,.0051,0;-2,.0102,0;-3,.0153,0;-5.5043,-.838,0;1.005,.9948,0;-4.0088,-1.7116,0;-3.9999,.0204,0;-.6984,1.7106,0;.1262,-1.5007,0;2.4192,.9876,0;1.0122,2.409,0;1.8583,-1.5095,0;1.7157,1.6983,0;6.3501,6.2856,0;6.7339,4.8362,0;4.9046,6.6842,0;5.6654,3.777,0;3.8346,5.6266,0;4.5944,2.7184,0;2.7651,4.5664,0;3.5259,1.6592,0;1.695,3.5088,0;-.0026,-.5,0;1.4999,-.0077,0;-1.0025,-.4949,0;-.9974,.5051,0;-2.0025,-.4898,0;-1.9974,.5102,0;-3.0025,-.4847,0;-2.9974,.5153,0;-5.7521,-.4037,0;-4.261,-2.1434,0;-3.5088,-1.7142,0;-4.2477,.4547,0;-5.7566,-1.2697,0;

Duplicates CHEMBL109888_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109888_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109888_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109888_s0_p7.sdf

Formula	C₂₀H₂₂N₄O₅S
MW	430.48
InChIKey	DBMMRUFZHANFAD-UGZUOPARNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	3.641
PSA	164.2
MR	115.352
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.95723
PM7_Total_Energy_ev	-5148.75529
PM7_Electronic_Energy_ev	-45406.93854
PM7_Dipole_Debye	29.18568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.874
PM7_LUMO_Energy_ev	-1.413
PM7_COSMO_Area_square_ang	375.75
PM7_COSMO_Volue_cubic_ang	489.99
PM7_Electron_Affinity_ev	1.413
PM7_Ionization_Energy_ev	7.874
PM7_Energy_Gap_ev	6.461
PM7_Global_Hardness_ev	3.2305
PM7_Global_Softness_ev	0.3095496053242532
PM7_Chemical_Potential_ev	-4.6435
PM7_Electronigativity_ev	4.6435
PM7_Back_Donation_Energy_ev	-0.807625
PM7_Electrophilicity_ev	3.3372685729763196
OPENEYE_Name	(2~{S},3~{R})-3-[3-[[amino(azaniumylidene)methyl]amino]propyl]-4-oxo-1-(4-phenylphenyl)sulfonyl-azetidine-2-carboxylate
SMILES	c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N3C(=O)C(C3C(=O)[O-])CCCNC(=[NH2+])N
Canonical_SMILES	OC(=O)[C@@H]1[C@@H](CCCNC(=[NH2])N)C(=O)N1S(=O)(=O)c1ccc(cc1)c1ccccc1
InChI	1/C20H22N4O5S/c21-20(22)23-12-4-7-16-17(19(26)27)24(18(16)25)30(28,29)15-10-8-14(9-11-15)13-5-2-1-3-6-13/h1-3,5-6,8-11,16-17H,4,7,12H2,(H,26,27)(H4,21,22,23)/f/h23H,21-22H2
InChI_3D	1S/C20H23N4O5S/c21-20(22)23-12-4-7-16-17(19(26)27)24(18(16)25)30(28,29)15-10-8-14(9-11-15)13-5-2-1-3-6-13/h1-3,5-6,8-11,16-17,23H,4,7,12,21-22H2,(H,26,27)/t16-,17+/m1/s1
AuxInfo	1/1/N:1,2,3,19,4,5,18,6,7,8,9,20,10,11,12,16,17,13,14,15,21,23,24,22,25,26,29,27,28,30/E:(2,3)(5,6)(8,9)(10,11)(21,22)(26,27)(28,29)/F:m/E:m/CRV:30.6/rA:52cCCCCCCCCCCCCCCCCCCCCN+NNNOOOOO-SHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;;s13;s14s16;s16;s18;s19;d15;s13s17;s15;s15s20;d13;d14;;;s14;s12s22d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s24;s21;/rC:5.9947,5.9339,0;6.2514,4.9673,0;5.0309,6.2004,0;5.537,4.2602,0;4.3165,5.4933,0;4.1119,2.8496,0;2.8914,4.0826,0;3.3975,2.1424,0;2.177,3.3755,0;4.5659,4.5196,0;3.8552,3.8161,0;2.4264,2.4018,0;.0051,.9999,0;.9948,-1.0051,0;-4.5044,-.8431,0;;.9999,-.0051,0;-1,.0051,0;-2,.0102,0;-3,.0153,0;-5.5043,-.838,0;1.005,.9948,0;-4.0088,-1.7116,0;-3.9999,.0204,0;-.6984,1.7106,0;.1262,-1.5007,0;2.4192,.9876,0;1.0122,2.409,0;1.8583,-1.5095,0;1.7157,1.6983,0;6.3501,6.2856,0;6.7339,4.8362,0;4.9046,6.6842,0;5.6654,3.777,0;3.8346,5.6266,0;4.5944,2.7184,0;2.7651,4.5664,0;3.5259,1.6592,0;1.695,3.5088,0;-.0026,-.5,0;1.4999,-.0077,0;-1.0025,-.4949,0;-.9974,.5051,0;-2.0025,-.4898,0;-1.9974,.5102,0;-3.0025,-.4847,0;-2.9974,.5153,0;-5.7521,-.4037,0;-4.261,-2.1434,0;-3.5088,-1.7142,0;-4.2477,.4547,0;-5.7566,-1.2697,0;
Duplicates	CHEMBL109888_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109888_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109888_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109888_s0_p7.sdf