CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184862_s0_p7 (99553)

Formula C₃₁H₃₈N₃O₁₄S

MW 708.71

InChIKey USGIWPWJPGCXRJ-POKLLMPQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 89

Number_Heavy_Atoms 49

Number_Rings 3

Number_Bonds 91

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 17

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP -2.68

logP 0.1529

PSA 298.01

MR 172.841

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -613.23095

PM7_Total_Energy_ev -9193.39495

PM7_Electronic_Energy_ev -108059.44947

PM7_Dipole_Debye 12.87844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.102

PM7_LUMO_Energy_ev 0.659

PM7_COSMO_Area_square_ang 527.25

PM7_COSMO_Volue_cubic_ang 813.02

PM7_Electron_Affinity_ev -0.659

PM7_Ionization_Energy_ev 6.102

PM7_Energy_Gap_ev 6.761

PM7_Global_Hardness_ev 3.3805

PM7_Global_Softness_ev 0.29581422866439877

PM7_Chemical_Potential_ev -2.7215

PM7_Electronigativity_ev 2.7215

PM7_Back_Donation_Energy_ev -0.845125

PM7_Electrophilicity_ev 1.0954832495193019

OPENEYE_Name (2~{R})-5-[[(1~{S})-1-[[(1~{R},2~{R})-3-[[(8~{S},9~{R})-8-[(1~{S})-1-acetoxy-2-hydroxy-1-methyl-ethyl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl]oxy]-1,2-dimethyl-3-oxo-propyl]sulfanylmethyl]-2-(carboxylatomethylamino)-2-oxo-ethyl]amino]-2-azaniumyl-5-oxo-pentanoate

SMILES c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(CO)OC(=O)C)OC(=O)C(C)C(C)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES OC[C@@]([C@H]1Oc2c([C@H]1OC(=O)[C@H]([C@H](SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])C)C)c1oc(=O)ccc1cc2)(OC(=O)C)C

InChI 1/C31H39N3O14S/c1-14(15(2)49-12-19(28(41)33-11-22(38)39)34-21(37)9-7-18(32)29(42)43)30(44)47-26-24-20(8-5-17-6-10-23(40)46-25(17)24)45-27(26)31(4,13-35)48-16(3)36/h5-6,8,10,14-15,18-19,26-27,35H,7,9,11-13,32H2,1-4H3,(H,33,41)(H,34,37)(H,38,39)(H,42,43)/p-1/fC31H38N3O14S/h32-34H/q-1

InChI_3D 1S/C31H39N3O14S/c1-14(15(2)49-12-19(28(41)33-11-22(38)39)34-21(37)9-7-18(32)29(42)43)30(44)47-26-24-20(8-5-17-6-10-23(40)46-25(17)24)45-27(26)31(4,13-35)48-16(3)36/h5-6,8,10,14-15,18-19,26-27,35H,7,9,11-13,32H2,1-4H3,(H,33,41)(H,34,37)(H,38,39)(H,42,43)/p+1/t14-,15+,18+,19+,26+,27-,31-/m0/s1

AuxInfo 1/1/N:19,20,18,21,1,7,24,2,22,8,23,26,25,28,30,12,3,29,27,5,10,13,9,4,6,16,17,11,15,14,31,32,33,34,46,38,36,39,44,35,37,41,45,40,43,42,47,48,49/E:(38,39)(42,43)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOOOO-O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;;;;;;s4;s16;s12;;;;s10;s13;s22;;;s11s26;s14s19;s15s24;s20s28;s17s21s25;s29;s11s23;s10s27;d9;d10;d11;d12;d13;d14;d15;s6s9;s5s17;s13;s15;s25;s14s16;s12s31;s26s30;s1;s2;s7;s8;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s32;s32;s33;s34;s46;s32;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,-.4978,0;;0,1.0056,0;-2.3626,4.7021,0;-4.3794,3.4118,0;2.3037,5.6036,0;-6.9581,2.8202,0;.4838,1.879,0;-1.0452,7.5769,0;2.814,2.4976,0;3.817,2.5999,0;2.0989,6.5824,0;-.6181,.9926,0;-.2949,3.9751,0;2.4798,4.108,0;-2.2549,5.6963,0;-5.9639,2.7124,0;-2.1472,6.6904,0;4.4374,4.5176,0;-2.391,3.1964,0;-3.3852,3.3041,0;-.5104,1.9867,0;-2.0394,7.6846,0;-.4027,2.9809,0;3.4586,4.3128,0;-1.9317,8.6788,0;-4.9698,2.6047,0;-3.2775,4.2983,0;-.8675,1.5031,0;-1.5555,4.1117,0;-4.7832,4.3267,0;1.5584,4.9368,0;-7.3619,3.735,0;.8876,.9642,0;-.6415,6.662,0;.8679,1.5134,0;4.224,1.6775,0;-7.5485,2.013,0;-.4549,8.384,0;5.4162,4.7224,0;1.0742,2.6861,0;3.2538,5.2916,0;-1.3968,3.0886,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4327,-.2506,0;2.8156,2.9976,0;4.293,2.7529,0;1.6095,6.48,0;2.5883,6.6848,0;1.9965,7.0718,0;-.121,.9387,0;-1.1152,1.0464,0;-.672,.4955,0;.2022,3.9212,0;-.792,4.029,0;-.2411,4.4722,0;2.3774,4.5974,0;2.5822,3.6186,0;1.9904,4.0056,0;-2.752,5.7501,0;-1.7578,5.6424,0;-5.9101,3.2095,0;-6.0178,2.2153,0;-2.6442,6.7443,0;-1.6501,6.6366,0;4.5398,4.0282,0;4.335,5.007,0;-2.3371,3.6935,0;-2.4449,2.6993,0;-3.4391,2.807,0;-1.0075,2.0406,0;-2.5365,7.7385,0;.0944,2.927,0;-2.4288,8.7327,0;-1.4346,8.6249,0;-4.7679,2.1473,0;-3.681,4.5935,0;5.7496,4.3498,0;-1.8778,9.1759,0;

Duplicates ChEBI184862_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184862_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184862_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184862_s0_p7.sdf

Formula	C₃₁H₃₈N₃O₁₄S
MW	708.71
InChIKey	USGIWPWJPGCXRJ-POKLLMPQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	89
Number_Heavy_Atoms	49
Number_Rings	3
Number_Bonds	91
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	17
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	-2.68
logP	0.1529
PSA	298.01
MR	172.841
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-613.23095
PM7_Total_Energy_ev	-9193.39495
PM7_Electronic_Energy_ev	-108059.44947
PM7_Dipole_Debye	12.87844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.102
PM7_LUMO_Energy_ev	0.659
PM7_COSMO_Area_square_ang	527.25
PM7_COSMO_Volue_cubic_ang	813.02
PM7_Electron_Affinity_ev	-0.659
PM7_Ionization_Energy_ev	6.102
PM7_Energy_Gap_ev	6.761
PM7_Global_Hardness_ev	3.3805
PM7_Global_Softness_ev	0.29581422866439877
PM7_Chemical_Potential_ev	-2.7215
PM7_Electronigativity_ev	2.7215
PM7_Back_Donation_Energy_ev	-0.845125
PM7_Electrophilicity_ev	1.0954832495193019
OPENEYE_Name	(2~{R})-5-[[(1~{S})-1-[[(1~{R},2~{R})-3-[[(8~{S},9~{R})-8-[(1~{S})-1-acetoxy-2-hydroxy-1-methyl-ethyl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl]oxy]-1,2-dimethyl-3-oxo-propyl]sulfanylmethyl]-2-(carboxylatomethylamino)-2-oxo-ethyl]amino]-2-azaniumyl-5-oxo-pentanoate
SMILES	c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(CO)OC(=O)C)OC(=O)C(C)C(C)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC[C@@]([C@H]1Oc2c([C@H]1OC(=O)[C@H]([C@H](SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])C)C)c1oc(=O)ccc1cc2)(OC(=O)C)C
InChI	1/C31H39N3O14S/c1-14(15(2)49-12-19(28(41)33-11-22(38)39)34-21(37)9-7-18(32)29(42)43)30(44)47-26-24-20(8-5-17-6-10-23(40)46-25(17)24)45-27(26)31(4,13-35)48-16(3)36/h5-6,8,10,14-15,18-19,26-27,35H,7,9,11-13,32H2,1-4H3,(H,33,41)(H,34,37)(H,38,39)(H,42,43)/p-1/fC31H38N3O14S/h32-34H/q-1
InChI_3D	1S/C31H39N3O14S/c1-14(15(2)49-12-19(28(41)33-11-22(38)39)34-21(37)9-7-18(32)29(42)43)30(44)47-26-24-20(8-5-17-6-10-23(40)46-25(17)24)45-27(26)31(4,13-35)48-16(3)36/h5-6,8,10,14-15,18-19,26-27,35H,7,9,11-13,32H2,1-4H3,(H,33,41)(H,34,37)(H,38,39)(H,42,43)/p+1/t14-,15+,18+,19+,26+,27-,31-/m0/s1
AuxInfo	1/1/N:19,20,18,21,1,7,24,2,22,8,23,26,25,28,30,12,3,29,27,5,10,13,9,4,6,16,17,11,15,14,31,32,33,34,46,38,36,39,44,35,37,41,45,40,43,42,47,48,49/E:(38,39)(42,43)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOOOO-O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;;;;;;s4;s16;s12;;;;s10;s13;s22;;;s11s26;s14s19;s15s24;s20s28;s17s21s25;s29;s11s23;s10s27;d9;d10;d11;d12;d13;d14;d15;s6s9;s5s17;s13;s15;s25;s14s16;s12s31;s26s30;s1;s2;s7;s8;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s32;s32;s33;s34;s46;s32;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,-.4978,0;;0,1.0056,0;-2.3626,4.7021,0;-4.3794,3.4118,0;2.3037,5.6036,0;-6.9581,2.8202,0;.4838,1.879,0;-1.0452,7.5769,0;2.814,2.4976,0;3.817,2.5999,0;2.0989,6.5824,0;-.6181,.9926,0;-.2949,3.9751,0;2.4798,4.108,0;-2.2549,5.6963,0;-5.9639,2.7124,0;-2.1472,6.6904,0;4.4374,4.5176,0;-2.391,3.1964,0;-3.3852,3.3041,0;-.5104,1.9867,0;-2.0394,7.6846,0;-.4027,2.9809,0;3.4586,4.3128,0;-1.9317,8.6788,0;-4.9698,2.6047,0;-3.2775,4.2983,0;-.8675,1.5031,0;-1.5555,4.1117,0;-4.7832,4.3267,0;1.5584,4.9368,0;-7.3619,3.735,0;.8876,.9642,0;-.6415,6.662,0;.8679,1.5134,0;4.224,1.6775,0;-7.5485,2.013,0;-.4549,8.384,0;5.4162,4.7224,0;1.0742,2.6861,0;3.2538,5.2916,0;-1.3968,3.0886,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4327,-.2506,0;2.8156,2.9976,0;4.293,2.7529,0;1.6095,6.48,0;2.5883,6.6848,0;1.9965,7.0718,0;-.121,.9387,0;-1.1152,1.0464,0;-.672,.4955,0;.2022,3.9212,0;-.792,4.029,0;-.2411,4.4722,0;2.3774,4.5974,0;2.5822,3.6186,0;1.9904,4.0056,0;-2.752,5.7501,0;-1.7578,5.6424,0;-5.9101,3.2095,0;-6.0178,2.2153,0;-2.6442,6.7443,0;-1.6501,6.6366,0;4.5398,4.0282,0;4.335,5.007,0;-2.3371,3.6935,0;-2.4449,2.6993,0;-3.4391,2.807,0;-1.0075,2.0406,0;-2.5365,7.7385,0;.0944,2.927,0;-2.4288,8.7327,0;-1.4346,8.6249,0;-4.7679,2.1473,0;-3.681,4.5935,0;5.7496,4.3498,0;-1.8778,9.1759,0;
Duplicates	ChEBI184862_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184862_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184862_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184862_s0_p7.sdf