CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109734_t0 (10475)

Formula C₃₂H₃₀N₆O₁₀S

MW 690.68

InChIKey OLSYLDLHGZSRAM-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 49

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 16

HB_Donor 3

HB_Acceptor 9

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 1.26

logP 4.1003

PSA 236.32

MR 174.746

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.31716

PM7_Total_Energy_ev -8576.4525

PM7_Electronic_Energy_ev -96704.07796

PM7_Dipole_Debye 13.10384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -2.021

PM7_COSMO_Area_square_ang 536.34

PM7_COSMO_Volue_cubic_ang 754.79

PM7_Electron_Affinity_ev 2.021

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 6.895

PM7_Global_Hardness_ev 3.4475

PM7_Global_Softness_ev 0.290065264684554

PM7_Chemical_Potential_ev -5.4685

PM7_Electronigativity_ev 5.4685

PM7_Back_Donation_Energy_ev -0.861875

PM7_Electrophilicity_ev 4.337127229876722

OPENEYE_Name 2-[(~{E})-[(19~{S})-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyleneamino]oxy-~{N}-[3-[(2-nitrophenyl)sulfonylamino]propyl]acetamide

SMILES c1ccc2c(c1)c(c3c(n2)-c4cc5c(c(=O)n4C3)COC(=O)C5(CC)O)C=NOCC(=O)NCCCNS(=O)(=O)c6ccccc6[N+](=O)[O-]

Canonical_SMILES CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)/C=N/OCC(=O)NCCCNS(=O)(=O)c1ccccc1[N](=O)O

InChI 1/C32H30N6O10S/c1-2-32(42)23-14-26-29-21(16-37(26)30(40)22(23)17-47-31(32)41)20(19-8-3-4-9-24(19)36-29)15-34-48-18-28(39)33-12-7-13-35-49(45,46)27-11-6-5-10-25(27)38(43)44/h3-6,8-11,14-15,35,42H,2,7,12-13,16-18H2,1H3,(H,33,39)/f/h33H

InChI_3D 1S/C32H31N6O10S/c1-2-32(42)23-14-26-29-21(16-37(26)30(40)22(23)17-47-31(32)41)20(19-8-3-4-9-24(19)36-29)15-34-48-18-28(39)33-12-7-13-35-49(45,46)27-11-6-5-10-25(27)38(43)44/h3-6,8-11,14-15,35,42H,2,7,12-13,16-18H2,1H3,(H,33,39)(H,43,44)/b34-15+/t32-/m0/s1

AuxInfo 1/1/N:27,29,1,2,3,4,30,5,6,7,8,31,32,16,22,24,25,28,9,10,11,19,18,12,13,17,14,23,15,20,21,26,36,34,37,33,35,38,42,40,41,47,39,43,44,45,46,48,49/E:(43,44)(45,46)/F:m/E:m/CRV:38.5,49.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;s9;d10;d6s9;d7;d8s13;s11;;s15d16;s16;d18;s19;;s10;;s11;s19;s18s21;;s23;s26s27;;s30;s30;s12d15;w22;s17s20s24;s23s31;s32;s13;s38;d20;d21;d23;d38;;;s21s25;s26;s28s34;s14s37d44d45;s1;s2;s3;s4;s5;s6;s7;s8;s16;s22;s24;s24;s25;s25;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s36;s37;s47;/rC:;-.0014,-1.009,0;-7.8098,3.4489,0;-7.8181,4.4489,0;.8682,.5035,0;.8704,-1.5127,0;-6.9426,2.951,0;-6.9502,4.9561,0;1.7408,.0045,0;2.6073,.5096,0;3.4805,.013,0;1.7418,-1.004,0;-6.0747,3.4582,0;-6.0742,4.4633,0;3.4827,-.9957,0;6.0929,-1.4884,0;5.223,-.9888,0;6.9611,-.9837,0;6.9564,.0252,0;6.0859,.5202,0;8.7062,-.9726,0;2.602,1.5096,0;-.0094,3.9957,0;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;.8593,3.5003,0;8.9683,-2.8159,0;-2.6101,4.4818,0;-1.7414,3.9865,0;-3.4788,4.9772,0;2.6142,-1.5052,0;1.7333,2.005,0;5.222,.0166,0;-.8728,3.4911,0;-4.3475,5.4726,0;-4.5571,2.5868,0;-3.6923,3.0889,0;6.0805,1.5202,0;9.576,-1.466,0;-.0147,4.9957,0;-4.5547,1.5868,0;-5.7154,5.8313,0;-4.7062,4.1046,0;8.6966,.0402,0;7.1974,-2.2516,0;1.728,3.0049,0;-5.2108,4.968,0;-.4331,.2499,0;-.4346,-1.2586,0;-8.2415,3.1966,0;-8.2528,4.6959,0;.8667,1.0035,0;.8715,-2.0127,0;-6.9406,2.451,0;-6.9544,5.4561,0;6.0942,-1.9884,0;3.0336,1.7619,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;1.107,3.9347,0;.6116,3.066,0;9.3494,-2.4923,0;8.5871,-3.1395,0;-2.8578,4.0475,0;-2.3624,4.9162,0;-1.4937,4.4208,0;-1.9891,3.5521,0;-3.7265,4.5429,0;-3.2311,5.4115,0;-.8701,2.9911,0;-4.3501,5.9726,0;7.3711,-2.7204,0;

Duplicates CHEMBL109734_t0;CHEMBL109734_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109734_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109734_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109734_t0.sdf

Formula	C₃₂H₃₀N₆O₁₀S
MW	690.68
InChIKey	OLSYLDLHGZSRAM-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	49
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	16
HB_Donor	3
HB_Acceptor	9
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	1.26
logP	4.1003
PSA	236.32
MR	174.746
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.31716
PM7_Total_Energy_ev	-8576.4525
PM7_Electronic_Energy_ev	-96704.07796
PM7_Dipole_Debye	13.10384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-2.021
PM7_COSMO_Area_square_ang	536.34
PM7_COSMO_Volue_cubic_ang	754.79
PM7_Electron_Affinity_ev	2.021
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	6.895
PM7_Global_Hardness_ev	3.4475
PM7_Global_Softness_ev	0.290065264684554
PM7_Chemical_Potential_ev	-5.4685
PM7_Electronigativity_ev	5.4685
PM7_Back_Donation_Energy_ev	-0.861875
PM7_Electrophilicity_ev	4.337127229876722
OPENEYE_Name	2-[(~{E})-[(19~{S})-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyleneamino]oxy-~{N}-[3-[(2-nitrophenyl)sulfonylamino]propyl]acetamide
SMILES	c1ccc2c(c1)c(c3c(n2)-c4cc5c(c(=O)n4C3)COC(=O)C5(CC)O)C=NOCC(=O)NCCCNS(=O)(=O)c6ccccc6[N+](=O)[O-]
Canonical_SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)/C=N/OCC(=O)NCCCNS(=O)(=O)c1ccccc1[N](=O)O
InChI	1/C32H30N6O10S/c1-2-32(42)23-14-26-29-21(16-37(26)30(40)22(23)17-47-31(32)41)20(19-8-3-4-9-24(19)36-29)15-34-48-18-28(39)33-12-7-13-35-49(45,46)27-11-6-5-10-25(27)38(43)44/h3-6,8-11,14-15,35,42H,2,7,12-13,16-18H2,1H3,(H,33,39)/f/h33H
InChI_3D	1S/C32H31N6O10S/c1-2-32(42)23-14-26-29-21(16-37(26)30(40)22(23)17-47-31(32)41)20(19-8-3-4-9-24(19)36-29)15-34-48-18-28(39)33-12-7-13-35-49(45,46)27-11-6-5-10-25(27)38(43)44/h3-6,8-11,14-15,35,42H,2,7,12-13,16-18H2,1H3,(H,33,39)(H,43,44)/b34-15+/t32-/m0/s1
AuxInfo	1/1/N:27,29,1,2,3,4,30,5,6,7,8,31,32,16,22,24,25,28,9,10,11,19,18,12,13,17,14,23,15,20,21,26,36,34,37,33,35,38,42,40,41,47,39,43,44,45,46,48,49/E:(43,44)(45,46)/F:m/E:m/CRV:38.5,49.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;s9;d10;d6s9;d7;d8s13;s11;;s15d16;s16;d18;s19;;s10;;s11;s19;s18s21;;s23;s26s27;;s30;s30;s12d15;w22;s17s20s24;s23s31;s32;s13;s38;d20;d21;d23;d38;;;s21s25;s26;s28s34;s14s37d44d45;s1;s2;s3;s4;s5;s6;s7;s8;s16;s22;s24;s24;s25;s25;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s36;s37;s47;/rC:;-.0014,-1.009,0;-7.8098,3.4489,0;-7.8181,4.4489,0;.8682,.5035,0;.8704,-1.5127,0;-6.9426,2.951,0;-6.9502,4.9561,0;1.7408,.0045,0;2.6073,.5096,0;3.4805,.013,0;1.7418,-1.004,0;-6.0747,3.4582,0;-6.0742,4.4633,0;3.4827,-.9957,0;6.0929,-1.4884,0;5.223,-.9888,0;6.9611,-.9837,0;6.9564,.0252,0;6.0859,.5202,0;8.7062,-.9726,0;2.602,1.5096,0;-.0094,3.9957,0;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;.8593,3.5003,0;8.9683,-2.8159,0;-2.6101,4.4818,0;-1.7414,3.9865,0;-3.4788,4.9772,0;2.6142,-1.5052,0;1.7333,2.005,0;5.222,.0166,0;-.8728,3.4911,0;-4.3475,5.4726,0;-4.5571,2.5868,0;-3.6923,3.0889,0;6.0805,1.5202,0;9.576,-1.466,0;-.0147,4.9957,0;-4.5547,1.5868,0;-5.7154,5.8313,0;-4.7062,4.1046,0;8.6966,.0402,0;7.1974,-2.2516,0;1.728,3.0049,0;-5.2108,4.968,0;-.4331,.2499,0;-.4346,-1.2586,0;-8.2415,3.1966,0;-8.2528,4.6959,0;.8667,1.0035,0;.8715,-2.0127,0;-6.9406,2.451,0;-6.9544,5.4561,0;6.0942,-1.9884,0;3.0336,1.7619,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;1.107,3.9347,0;.6116,3.066,0;9.3494,-2.4923,0;8.5871,-3.1395,0;-2.8578,4.0475,0;-2.3624,4.9162,0;-1.4937,4.4208,0;-1.9891,3.5521,0;-3.7265,4.5429,0;-3.2311,5.4115,0;-.8701,2.9911,0;-4.3501,5.9726,0;7.3711,-2.7204,0;
Duplicates	CHEMBL109734_t0;CHEMBL109734_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109734_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109734_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109734_t0.sdf