CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199683_t1 (2542673)

Formula C₃₀H₃₇N₄O₉S

MW 629.7

InChIKey VCBKSIYDNNIJGF-WUSLAWIHNA-N

Entry_Date 2023-10-01

Net_Charge -1

Number_Atoms 82

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 13

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.7

logP 5.9962

PSA 199.18

MR 173.782

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.40816

PM7_Total_Energy_ev -7761.33466

PM7_Electronic_Energy_ev -87963.13324

PM7_Dipole_Debye 10.09798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.862

PM7_LUMO_Energy_ev 1.935

PM7_COSMO_Area_square_ang 515.72

PM7_COSMO_Volue_cubic_ang 767.12

PM7_Electron_Affinity_ev -1.935

PM7_Ionization_Energy_ev 3.862

PM7_Energy_Gap_ev 5.797

PM7_Global_Hardness_ev 2.8985

PM7_Global_Softness_ev 0.3450060376056581

PM7_Chemical_Potential_ev -0.9635

PM7_Electronigativity_ev 0.9635

PM7_Back_Donation_Energy_ev -0.724625

PM7_Electrophilicity_ev 0.1601401155770226

OPENEYE_Name [2-[(1~{S})-1-[1,4-dimethoxy-8-nitroso-5-(oxidoamino)-2-naphthyl]-4-methyl-pent-3-enoxy]-2-oxo-ethyl] 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxo-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

SMILES c1c(c(c2c(c1OC)c(ccc2N=O)N[O-])OC)C(CC=C(C)C)OC(=O)COC(=O)CCCCC3C4C(CS3)NC(=O)N4

Canonical_SMILES O=Nc1ccc(c2c1c(OC)c(cc2OC)[C@@H](OC(=O)COC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)CC=C(C)C)NO

InChI 1/C30H37N4O9S/c1-16(2)9-12-21(17-13-22(40-3)26-18(33-38)10-11-19(34-39)27(26)29(17)41-4)43-25(36)14-42-24(35)8-6-5-7-23-28-20(15-44-23)31-30(37)32-28/h9-11,13,20-21,23,28,33H,5-8,12,14-15H2,1-4H3,(H2,31,32,37)/q-1/f/h31-32H

InChI_3D 1S/C30H38N4O9S/c1-16(2)9-12-21(17-13-22(40-3)26-18(33-38)10-11-19(34-39)27(26)29(17)41-4)43-25(36)14-42-24(35)8-6-5-7-23-28-20(15-44-23)31-30(37)32-28/h9-11,13,20-21,23,28,33,38H,5-8,12,14-15H2,1-4H3,(H2,31,32,37)/t20-,21-,23-,28-/m0/s1

AuxInfo 1/1/N:20,21,22,23,29,28,27,25,12,7,8,24,1,26,16,13,4,9,10,17,30,5,19,14,15,2,3,18,6,11,33,34,31,32,36,37,35,38,39,40,41,42,43,44/E:(1,2)/F:m/E:m/CRV:38-1/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOO-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;s1d2;d3s4;;s7;s2d7;s3d8;;;d12;;;;s16;s17;s18;s13;s13;;;s12;s14;s15;s19;s25;s27s28;s4s24;s9;s10;s11s17;s11s18;d11;d14;d15;s31;d32;s5s22;s6s23;s14s26;s15s30;s16s19;s1;s7;s8;s12;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s34;/rC:9.8952,-5.7484,0;9.8812,-7.4855,0;10.8869,-7.4922,0;10.9009,-5.7565,0;9.3904,-6.6123,0;11.4017,-6.6284,0;9.8695,-9.2231,0;10.8752,-9.2299,0;9.3754,-8.3481,0;11.3867,-8.3617,0;;12.7925,-2.5186,0;13.7925,-2.5237,0;7.4561,-3.7232,0;10.0516,-4.2366,0;2.4996,.8041,0;1.5413,.4928,0;1.5367,-.5072,0;2.4913,-.8227,0;14.2969,-1.6602,0;14.288,-3.3923,0;7.1477,-5.7275,0;12.9086,-5.7745,0;12.2881,-3.382,0;6.5927,-3.2188,0;9.1881,-3.7321,0;4.0023,-1.7055,0;5.7292,-2.7143,0;4.8658,-2.2099,0;11.7836,-4.2455,0;8.3754,-8.34,0;12.3866,-8.367,0;.5916,.8063,0;.5842,-.8118,0;-1,.0046,0;7.451,-4.7232,0;10.0465,-5.2365,0;7.8684,-9.2019,0;12.8913,-7.5037,0;7.6405,-6.5977,0;12.4016,-6.6365,0;8.3247,-3.2277,0;10.9202,-3.741,0;3.0866,-.0122,0;9.6481,-5.3138,0;9.616,-9.6541,0;11.1218,-9.6648,0;12.5447,-2.0843,0;2.297,1.2612,0;2.9334,1.0527,0;1.5425,.9928,0;1.5343,-1.0072,0;2.2856,-1.2784,0;13.8652,-1.408,0;14.7287,-1.9125,0;14.5492,-1.2285,0;14.7223,-3.1445,0;13.8537,-3.64,0;14.5358,-3.8266,0;7.5828,-5.4811,0;6.7127,-5.9739,0;6.9014,-5.2924,0;12.4776,-5.521,0;13.3396,-6.0279,0;13.162,-5.3435,0;12.7198,-3.6342,0;11.8563,-3.1298,0;6.8449,-2.7871,0;6.3405,-3.6505,0;8.9359,-4.1638,0;9.4404,-3.3004,0;4.2546,-1.2737,0;3.7501,-2.1372,0;5.477,-3.1461,0;5.9814,-2.2826,0;5.118,-1.7782,0;4.6136,-2.6416,0;12.2153,-4.4977,0;8.129,-7.9049,0;.4393,1.2825,0;.4275,-1.2866,0;

Duplicates CHEMBL5199683_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199683_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199683_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199683_t1.sdf

Formula	C₃₀H₃₇N₄O₉S
MW	629.7
InChIKey	VCBKSIYDNNIJGF-WUSLAWIHNA-N
Entry_Date	2023-10-01
Net_Charge	-1
Number_Atoms	82
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	13
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.7
logP	5.9962
PSA	199.18
MR	173.782
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.40816
PM7_Total_Energy_ev	-7761.33466
PM7_Electronic_Energy_ev	-87963.13324
PM7_Dipole_Debye	10.09798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.862
PM7_LUMO_Energy_ev	1.935
PM7_COSMO_Area_square_ang	515.72
PM7_COSMO_Volue_cubic_ang	767.12
PM7_Electron_Affinity_ev	-1.935
PM7_Ionization_Energy_ev	3.862
PM7_Energy_Gap_ev	5.797
PM7_Global_Hardness_ev	2.8985
PM7_Global_Softness_ev	0.3450060376056581
PM7_Chemical_Potential_ev	-0.9635
PM7_Electronigativity_ev	0.9635
PM7_Back_Donation_Energy_ev	-0.724625
PM7_Electrophilicity_ev	0.1601401155770226
OPENEYE_Name	[2-[(1~{S})-1-[1,4-dimethoxy-8-nitroso-5-(oxidoamino)-2-naphthyl]-4-methyl-pent-3-enoxy]-2-oxo-ethyl] 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxo-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILES	c1c(c(c2c(c1OC)c(ccc2N=O)N[O-])OC)C(CC=C(C)C)OC(=O)COC(=O)CCCCC3C4C(CS3)NC(=O)N4
Canonical_SMILES	O=Nc1ccc(c2c1c(OC)c(cc2OC)[C@@H](OC(=O)COC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)CC=C(C)C)NO
InChI	1/C30H37N4O9S/c1-16(2)9-12-21(17-13-22(40-3)26-18(33-38)10-11-19(34-39)27(26)29(17)41-4)43-25(36)14-42-24(35)8-6-5-7-23-28-20(15-44-23)31-30(37)32-28/h9-11,13,20-21,23,28,33H,5-8,12,14-15H2,1-4H3,(H2,31,32,37)/q-1/f/h31-32H
InChI_3D	1S/C30H38N4O9S/c1-16(2)9-12-21(17-13-22(40-3)26-18(33-38)10-11-19(34-39)27(26)29(17)41-4)43-25(36)14-42-24(35)8-6-5-7-23-28-20(15-44-23)31-30(37)32-28/h9-11,13,20-21,23,28,33,38H,5-8,12,14-15H2,1-4H3,(H2,31,32,37)/t20-,21-,23-,28-/m0/s1
AuxInfo	1/1/N:20,21,22,23,29,28,27,25,12,7,8,24,1,26,16,13,4,9,10,17,30,5,19,14,15,2,3,18,6,11,33,34,31,32,36,37,35,38,39,40,41,42,43,44/E:(1,2)/F:m/E:m/CRV:38-1/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOO-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;s1d2;d3s4;;s7;s2d7;s3d8;;;d12;;;;s16;s17;s18;s13;s13;;;s12;s14;s15;s19;s25;s27s28;s4s24;s9;s10;s11s17;s11s18;d11;d14;d15;s31;d32;s5s22;s6s23;s14s26;s15s30;s16s19;s1;s7;s8;s12;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s34;/rC:9.8952,-5.7484,0;9.8812,-7.4855,0;10.8869,-7.4922,0;10.9009,-5.7565,0;9.3904,-6.6123,0;11.4017,-6.6284,0;9.8695,-9.2231,0;10.8752,-9.2299,0;9.3754,-8.3481,0;11.3867,-8.3617,0;;12.7925,-2.5186,0;13.7925,-2.5237,0;7.4561,-3.7232,0;10.0516,-4.2366,0;2.4996,.8041,0;1.5413,.4928,0;1.5367,-.5072,0;2.4913,-.8227,0;14.2969,-1.6602,0;14.288,-3.3923,0;7.1477,-5.7275,0;12.9086,-5.7745,0;12.2881,-3.382,0;6.5927,-3.2188,0;9.1881,-3.7321,0;4.0023,-1.7055,0;5.7292,-2.7143,0;4.8658,-2.2099,0;11.7836,-4.2455,0;8.3754,-8.34,0;12.3866,-8.367,0;.5916,.8063,0;.5842,-.8118,0;-1,.0046,0;7.451,-4.7232,0;10.0465,-5.2365,0;7.8684,-9.2019,0;12.8913,-7.5037,0;7.6405,-6.5977,0;12.4016,-6.6365,0;8.3247,-3.2277,0;10.9202,-3.741,0;3.0866,-.0122,0;9.6481,-5.3138,0;9.616,-9.6541,0;11.1218,-9.6648,0;12.5447,-2.0843,0;2.297,1.2612,0;2.9334,1.0527,0;1.5425,.9928,0;1.5343,-1.0072,0;2.2856,-1.2784,0;13.8652,-1.408,0;14.7287,-1.9125,0;14.5492,-1.2285,0;14.7223,-3.1445,0;13.8537,-3.64,0;14.5358,-3.8266,0;7.5828,-5.4811,0;6.7127,-5.9739,0;6.9014,-5.2924,0;12.4776,-5.521,0;13.3396,-6.0279,0;13.162,-5.3435,0;12.7198,-3.6342,0;11.8563,-3.1298,0;6.8449,-2.7871,0;6.3405,-3.6505,0;8.9359,-4.1638,0;9.4404,-3.3004,0;4.2546,-1.2737,0;3.7501,-2.1372,0;5.477,-3.1461,0;5.9814,-2.2826,0;5.118,-1.7782,0;4.6136,-2.6416,0;12.2153,-4.4977,0;8.129,-7.9049,0;.4393,1.2825,0;.4275,-1.2866,0;
Duplicates	CHEMBL5199683_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199683_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199683_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199683_t1.sdf