CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194685_p0 (2537318)

Formula C₃₀H₃₆ClN₇O₉S₂

MW 738.23

InChIKey JDQWRXWUVFESIF-MRAGWXOKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 16

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -0.63

logP 2.8861

PSA 290.54

MR 191.198

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.70169

PM7_Total_Energy_ev -8747.92

PM7_Electronic_Energy_ev -103747.06042

PM7_Dipole_Debye 9.63712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.237

PM7_LUMO_Energy_ev -0.957

PM7_COSMO_Area_square_ang 559.5

PM7_COSMO_Volue_cubic_ang 820.31

PM7_Electron_Affinity_ev 0.957

PM7_Ionization_Energy_ev 8.237

PM7_Energy_Gap_ev 7.28

PM7_Global_Hardness_ev 3.64

PM7_Global_Softness_ev 0.27472527472527475

PM7_Chemical_Potential_ev -4.597

PM7_Electronigativity_ev 4.597

PM7_Back_Donation_Energy_ev -0.91

PM7_Electrophilicity_ev 2.902803434065934

OPENEYE_Name (1~{R},6~{R},7~{R})-7-[[(2~{E})-2-(2-aminothiazol-4-yl)-2-(1-carboxy-1-methyl-ethoxy)imino-acetyl]amino]-3-[[1-[2-[(2-chloro-3,4-dihydroxy-benzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES c1cc(c(c(c1C(=O)NCC[N+]2(CCCC2)CC3=C(N4CC(C4SC3)NC(=O)C(=NOC(C(=O)O)(C)C)c5csc(n5)N)C(=O)[O-])Cl)O)O

Canonical_SMILES Nc1scc(n1)/C(=NOC(C(=O)O)(C)C)/C(=O)N[C@@H]1CN2[C@@H]1SCC(=C2C(=O)O)C[N+]1(CCCC1)CCNC(=O)c1ccc(c(c1Cl)O)O

InChI 1/C30H36ClN7O9S2/c1-30(2,28(45)46)47-36-21(18-14-49-29(32)35-18)25(42)34-17-11-37-22(27(43)44)15(13-48-26(17)37)12-38(8-3-4-9-38)10-7-33-24(41)16-5-6-19(39)23(40)20(16)31/h5-6,14,17,26H,3-4,7-13H2,1-2H3,(H7-,32,33,34,35,36,39,40,41,42,43,44,45,46)/f/h33-34,39-40,45H,32H2

InChI_3D 1S/C30H36ClN7O9S2/c1-30(2,28(45)46)47-36-21(18-14-49-29(32)35-18)25(42)34-17-11-37-22(27(43)44)15(13-48-26(17)37)12-38(8-3-4-9-38)10-7-33-24(41)16-5-6-19(39)23(40)20(16)31/h5-6,14,17,26H,3-4,7-13H2,1-2H3,(H7-,32,33,34,35,36,39,40,41,42,43,44,45,46)/p+1/t17-,26-/m1/s1

AuxInfo 1/2/N:25,26,18,19,1,2,28,21,22,29,20,27,17,3,11,4,23,8,5,7,13,10,6,12,15,24,14,16,9,30,49,34,35,36,31,32,33,37,43,44,39,41,38,40,42,45,46,48,47/E:(1,2)(3,4)(8,9)(43,44)(45,46)/F:25,26,18,19,1,2,28,21,22,29,20,27,17,3,11,4,23,8,5,7,13,10,6,12,15,24,14,16,9,30,49,34,35,36,31,32,33,37,43,44,39,41,38,40,45,42,46,48,47/E:(1,2)(3,4)(8,9)(43,44)/CRV:38+1,43-1/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d5;d4s6;d3;;;d10;s4;s8;s10;s13;;s11;;s18;;s18;s19;s20;s23;;;s11;;s28;s16s25s26;s8d9;w13;s10s20s24;s9;s12s28;s15s23;s21s22s27s29;s14;d12;d14;d15;d16;s5;s6;s16;s30s32;s3s9;s17s24;s7;s1;s2;s3;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s34;s34;s35;s36;s43;s44;s45;/rC:4.7384,3.8653,0;5.1477,4.7777,0;-7.4873,.8999,0;3.7381,3.7659,0;4.567,5.5918,0;3.5667,5.4925,0;3.1472,4.579,0;-6.4929,1.0058,0;-6.8305,-.5805,0;-.8716,-.4998,0;;3.3288,2.8535,0;-5.9929,1.8718,0;-.8731,-1.4998,0;-4.9929,1.8718,0;-8.4929,4.4699,0;.0001,1.0055,0;2.3739,-3.0005,0;3.3275,-2.6945,0;-2.7429,.0003,0;1.7913,-2.1878,0;3.3336,-1.693,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-7.1269,4.1039,0;-8.8589,3.1039,0;.8653,-.5013,0;3.505,1.1305,0;3.0957,.2181,0;-7.9929,3.6039,0;-6.0868,.0904,0;-6.4929,2.7379,0;-1.7375,.0003,0;-6.726,-1.575,0;3.9143,2.0429,0;-4.4929,1.0058,0;2.3795,-1.3786,0;-.0079,-2.0011,0;2.334,2.7518,0;-1.7399,-1.9985,0;-4.4929,2.7379,0;-7.9929,5.3359,0;4.9803,6.5024,0;2.986,6.3066,0;-9.4929,4.4699,0;-7.4929,2.7379,0;-7.6999,-.0774,0;-.8713,1.5112,0;2.1521,4.4802,0;5.0305,3.4595,0;5.6453,4.8271,0;-7.8212,1.2721,0;.1718,1.4751,0;.4924,.9183,0;2.5752,-3.4582,0;1.9395,-3.2481,0;3.825,-2.6449,0;3.4293,-3.184,0;-2.7429,-.4997,0;-3.2429,.0003,0;1.4183,-2.5208,0;1.4204,-1.8524,0;3.4399,-1.2044,0;3.8306,-1.7479,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-7.3769,4.5369,0;-6.8769,3.6709,0;-6.6939,4.3539,0;-9.1089,3.5369,0;-8.6089,2.6709,0;-9.2919,2.8539,0;1.1159,-.0687,0;.6146,-.9339,0;3.0488,1.3351,0;3.9612,.9258,0;3.5519,.0134,0;2.6395,.4227,0;-7.1305,-1.8689,0;-6.2692,-1.7784,0;4.4117,2.0938,0;-4.7429,.5728,0;4.6893,6.909,0;2.4883,6.2586,0;-9.7429,4.9029,0;

Duplicates CHEMBL5194685_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194685_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194685_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194685_p0.sdf

Formula	C₃₀H₃₆ClN₇O₉S₂
MW	738.23
InChIKey	JDQWRXWUVFESIF-MRAGWXOKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	16
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-0.63
logP	2.8861
PSA	290.54
MR	191.198
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.70169
PM7_Total_Energy_ev	-8747.92
PM7_Electronic_Energy_ev	-103747.06042
PM7_Dipole_Debye	9.63712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.237
PM7_LUMO_Energy_ev	-0.957
PM7_COSMO_Area_square_ang	559.5
PM7_COSMO_Volue_cubic_ang	820.31
PM7_Electron_Affinity_ev	0.957
PM7_Ionization_Energy_ev	8.237
PM7_Energy_Gap_ev	7.28
PM7_Global_Hardness_ev	3.64
PM7_Global_Softness_ev	0.27472527472527475
PM7_Chemical_Potential_ev	-4.597
PM7_Electronigativity_ev	4.597
PM7_Back_Donation_Energy_ev	-0.91
PM7_Electrophilicity_ev	2.902803434065934
OPENEYE_Name	(1~{R},6~{R},7~{R})-7-[[(2~{E})-2-(2-aminothiazol-4-yl)-2-(1-carboxy-1-methyl-ethoxy)imino-acetyl]amino]-3-[[1-[2-[(2-chloro-3,4-dihydroxy-benzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1cc(c(c(c1C(=O)NCC[N+]2(CCCC2)CC3=C(N4CC(C4SC3)NC(=O)C(=NOC(C(=O)O)(C)C)c5csc(n5)N)C(=O)[O-])Cl)O)O
Canonical_SMILES	Nc1scc(n1)/C(=NOC(C(=O)O)(C)C)/C(=O)N[C@@H]1CN2[C@@H]1SCC(=C2C(=O)O)C[N+]1(CCCC1)CCNC(=O)c1ccc(c(c1Cl)O)O
InChI	1/C30H36ClN7O9S2/c1-30(2,28(45)46)47-36-21(18-14-49-29(32)35-18)25(42)34-17-11-37-22(27(43)44)15(13-48-26(17)37)12-38(8-3-4-9-38)10-7-33-24(41)16-5-6-19(39)23(40)20(16)31/h5-6,14,17,26H,3-4,7-13H2,1-2H3,(H7-,32,33,34,35,36,39,40,41,42,43,44,45,46)/f/h33-34,39-40,45H,32H2
InChI_3D	1S/C30H36ClN7O9S2/c1-30(2,28(45)46)47-36-21(18-14-49-29(32)35-18)25(42)34-17-11-37-22(27(43)44)15(13-48-26(17)37)12-38(8-3-4-9-38)10-7-33-24(41)16-5-6-19(39)23(40)20(16)31/h5-6,14,17,26H,3-4,7-13H2,1-2H3,(H7-,32,33,34,35,36,39,40,41,42,43,44,45,46)/p+1/t17-,26-/m1/s1
AuxInfo	1/2/N:25,26,18,19,1,2,28,21,22,29,20,27,17,3,11,4,23,8,5,7,13,10,6,12,15,24,14,16,9,30,49,34,35,36,31,32,33,37,43,44,39,41,38,40,42,45,46,48,47/E:(1,2)(3,4)(8,9)(43,44)(45,46)/F:25,26,18,19,1,2,28,21,22,29,20,27,17,3,11,4,23,8,5,7,13,10,6,12,15,24,14,16,9,30,49,34,35,36,31,32,33,37,43,44,39,41,38,40,45,42,46,48,47/E:(1,2)(3,4)(8,9)(43,44)/CRV:38+1,43-1/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d5;d4s6;d3;;;d10;s4;s8;s10;s13;;s11;;s18;;s18;s19;s20;s23;;;s11;;s28;s16s25s26;s8d9;w13;s10s20s24;s9;s12s28;s15s23;s21s22s27s29;s14;d12;d14;d15;d16;s5;s6;s16;s30s32;s3s9;s17s24;s7;s1;s2;s3;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s34;s34;s35;s36;s43;s44;s45;/rC:4.7384,3.8653,0;5.1477,4.7777,0;-7.4873,.8999,0;3.7381,3.7659,0;4.567,5.5918,0;3.5667,5.4925,0;3.1472,4.579,0;-6.4929,1.0058,0;-6.8305,-.5805,0;-.8716,-.4998,0;;3.3288,2.8535,0;-5.9929,1.8718,0;-.8731,-1.4998,0;-4.9929,1.8718,0;-8.4929,4.4699,0;.0001,1.0055,0;2.3739,-3.0005,0;3.3275,-2.6945,0;-2.7429,.0003,0;1.7913,-2.1878,0;3.3336,-1.693,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-7.1269,4.1039,0;-8.8589,3.1039,0;.8653,-.5013,0;3.505,1.1305,0;3.0957,.2181,0;-7.9929,3.6039,0;-6.0868,.0904,0;-6.4929,2.7379,0;-1.7375,.0003,0;-6.726,-1.575,0;3.9143,2.0429,0;-4.4929,1.0058,0;2.3795,-1.3786,0;-.0079,-2.0011,0;2.334,2.7518,0;-1.7399,-1.9985,0;-4.4929,2.7379,0;-7.9929,5.3359,0;4.9803,6.5024,0;2.986,6.3066,0;-9.4929,4.4699,0;-7.4929,2.7379,0;-7.6999,-.0774,0;-.8713,1.5112,0;2.1521,4.4802,0;5.0305,3.4595,0;5.6453,4.8271,0;-7.8212,1.2721,0;.1718,1.4751,0;.4924,.9183,0;2.5752,-3.4582,0;1.9395,-3.2481,0;3.825,-2.6449,0;3.4293,-3.184,0;-2.7429,-.4997,0;-3.2429,.0003,0;1.4183,-2.5208,0;1.4204,-1.8524,0;3.4399,-1.2044,0;3.8306,-1.7479,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-7.3769,4.5369,0;-6.8769,3.6709,0;-6.6939,4.3539,0;-9.1089,3.5369,0;-8.6089,2.6709,0;-9.2919,2.8539,0;1.1159,-.0687,0;.6146,-.9339,0;3.0488,1.3351,0;3.9612,.9258,0;3.5519,.0134,0;2.6395,.4227,0;-7.1305,-1.8689,0;-6.2692,-1.7784,0;4.4117,2.0938,0;-4.7429,.5728,0;4.6893,6.909,0;2.4883,6.2586,0;-9.7429,4.9029,0;
Duplicates	CHEMBL5194685_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194685_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194685_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194685_p0.sdf