CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197848_m1_s0_t0 (2540749)

Formula C₃₁H₄₃N₄O₁₀S

MW 663.76

InChIKey STSLPALDHZRKOZ-DPLNVVLGNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 90

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 93

Rotat_Bonds 19

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 14

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -0.03

logP 3.0568

PSA 216.89

MR 173.477

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -453.44973

PM7_Total_Energy_ev -8266.47388

PM7_Electronic_Energy_ev -85328.65277

PM7_Dipole_Debye 29.8136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.649

PM7_LUMO_Energy_ev 1.22

PM7_COSMO_Area_square_ang 637.17

PM7_COSMO_Volue_cubic_ang 784.03

PM7_Electron_Affinity_ev -1.22

PM7_Ionization_Energy_ev 6.649

PM7_Energy_Gap_ev 7.869

PM7_Global_Hardness_ev 3.9345

PM7_Global_Softness_ev 0.25416190113102044

PM7_Chemical_Potential_ev -2.7145

PM7_Electronigativity_ev 2.7145

PM7_Back_Donation_Energy_ev -0.983625

PM7_Electrophilicity_ev 0.9363972868217054

OPENEYE_Name (1~{R},3~{S})-1-hydroxy-3-[[(2~{S})-4-methyl-2-[[7-(2-phenylacetyl)-7-azaspiro[3.5]nonan-2-yl]oxycarbonylamino]pentanoyl]amino]-2-oxo-4-[(3~{S})-2-oxopyrrolidin-3-yl]butane-1-sulfonate

SMILES c1ccc(cc1)CC(=O)N2CCC3(CC2)CC(C3)OC(=O)NC(C(=O)NC(C(=O)C(O)S(=O)(=O)[O-])CC4C(=O)NCC4)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)[C@@H](S(=O)(=O)O)O)C[C@@H]1CCNC1=O)NC(=O)OC1CC2(C1)CCN(CC2)C(=O)Cc1ccccc1)C

InChI 1/C31H44N4O10S/c1-19(2)14-24(28(39)33-23(16-21-8-11-32-27(21)38)26(37)29(40)46(42,43)44)34-30(41)45-22-17-31(18-22)9-12-35(13-10-31)25(36)15-20-6-4-3-5-7-20/h3-7,19,21-24,29,40H,8-18H2,1-2H3,(H,32,38)(H,33,39)(H,34,41)(H,42,43,44)/p-1/fC31H43N4O10S/h32-34H/q-1

InChI_3D 1S/C31H44N4O10S/c1-19(2)14-24(28(39)33-23(16-21-8-11-32-27(21)38)26(37)29(40)46(42,43)44)34-30(41)45-22-17-31(18-22)9-12-35(13-10-31)25(36)15-20-6-4-3-5-7-20/h3-7,19,21-24,29,40H,8-18H2,1-2H3,(H,32,38)(H,33,39)(H,34,41)(H,42,43,44)/t21-,23-,24-,29+/m0/s1

AuxInfo 1/1/N:23,24,1,2,3,4,5,12,13,14,17,18,19,27,25,26,15,16,31,6,20,21,28,30,9,8,7,10,29,11,22,32,34,35,33,39,38,37,40,44,41,36,42,43,45,46/E:(1,2)(4,5)(6,7)(9,10)(12,13)(17,18)(42,43,44)/F:m/E:m/CRV:46.6/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNO-OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;s12;s13;s14;s7s12;s15s16;s13s14s15s16;;;s6s9;s20;;s8s26;s8;s10s27;s23s24s27;s7s17;s9s18s19;s10s28;s11s30;;d7;d8;d9;d10;d11;;;s29;s11s21;s29s36d42d43;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s34;s35;s44;/rC:-3.0003,-3.4773,0;-2.0003,-3.4788,0;-3.5041,-2.6134,0;-1.4989,-2.6076,0;-3.0027,-1.7422,0;-1.9976,-1.7349,0;-.8082,4.7712,0;2.5878,6.5027,0;-1,-.0014,0;4.0713,4.3119,0;3.8816,1.673,0;.5483,3.8899,0;1.5112,-.866,0;1.5112,.8716,0;2.7223,-.711,0;2.7223,.7111,0;-.2292,3.2584,0;.5056,-.866,0;.5056,.8716,0;.1903,4.8252,0;3.4332,0,0;2.0111,0,0;6.5206,2.8976,0;6.0031,4.8295,0;-1.4988,-.8681,0;1.8807,5.278,0;5.296,3.6048,0;2.8466,5.5368,0;3.295,7.2098,0;4.33,3.346,0;6.2619,3.8635,0;-1.0714,3.806,0;;3.1054,4.5708,0;4.5888,2.3801,0;4.7093,8.6239,0;-1.4365,5.5492,0;1.6219,6.7616,0;-1.5012,.8639,0;4.7784,5.019,0;2.9157,1.9319,0;3.2951,8.624,0;4.7092,7.2097,0;2.5879,7.9169,0;4.1404,.7071,0;4.0022,7.9168,0;-3.2497,-3.9107,0;-1.7503,-3.9118,0;-4.0041,-2.6148,0;-.9989,-2.6084,0;-3.2546,-1.3103,0;.8209,3.4707,0;.9938,4.1168,0;1.9811,-1.037,0;1.4244,-1.3584,0;1.4248,1.3641,0;1.9814,1.0417,0;3.0759,-1.0645,0;2.3688,-1.0646,0;2.3688,1.0647,0;3.0759,1.0646,0;-.5438,2.8698,0;.1247,2.9052,0;.5932,-1.3583,0;.0363,-1.0385,0;.036,1.0433,0;.5928,1.3639,0;.1116,5.319,0;3.7868,-.3536,0;6.0377,2.7682,0;7.0036,3.0269,0;6.65,2.4146,0;6.4861,4.9588,0;5.5202,4.7001,0;5.8738,5.3124,0;-1.0654,-1.1175,0;-1.9321,-.6187,0;2.01,4.7951,0;1.7513,5.761,0;5.4253,3.1218,0;5.1666,4.0877,0;3.3296,5.6662,0;3.6485,6.8562,0;3.847,3.2166,0;6.7449,3.9929,0;-1.5386,3.628,0;2.7518,4.2173,0;5.0717,2.2506,0;2.105,7.7876,0;

Duplicates CHEMBL5197848_m1_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197848_m1_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197848_m1_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197848_m1_s0_t0.sdf

Formula	C₃₁H₄₃N₄O₁₀S
MW	663.76
InChIKey	STSLPALDHZRKOZ-DPLNVVLGNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	90
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	93
Rotat_Bonds	19
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	14
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-0.03
logP	3.0568
PSA	216.89
MR	173.477
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-453.44973
PM7_Total_Energy_ev	-8266.47388
PM7_Electronic_Energy_ev	-85328.65277
PM7_Dipole_Debye	29.8136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.649
PM7_LUMO_Energy_ev	1.22
PM7_COSMO_Area_square_ang	637.17
PM7_COSMO_Volue_cubic_ang	784.03
PM7_Electron_Affinity_ev	-1.22
PM7_Ionization_Energy_ev	6.649
PM7_Energy_Gap_ev	7.869
PM7_Global_Hardness_ev	3.9345
PM7_Global_Softness_ev	0.25416190113102044
PM7_Chemical_Potential_ev	-2.7145
PM7_Electronigativity_ev	2.7145
PM7_Back_Donation_Energy_ev	-0.983625
PM7_Electrophilicity_ev	0.9363972868217054
OPENEYE_Name	(1~{R},3~{S})-1-hydroxy-3-[[(2~{S})-4-methyl-2-[[7-(2-phenylacetyl)-7-azaspiro[3.5]nonan-2-yl]oxycarbonylamino]pentanoyl]amino]-2-oxo-4-[(3~{S})-2-oxopyrrolidin-3-yl]butane-1-sulfonate
SMILES	c1ccc(cc1)CC(=O)N2CCC3(CC2)CC(C3)OC(=O)NC(C(=O)NC(C(=O)C(O)S(=O)(=O)[O-])CC4C(=O)NCC4)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)[C@@H](S(=O)(=O)O)O)C[C@@H]1CCNC1=O)NC(=O)OC1CC2(C1)CCN(CC2)C(=O)Cc1ccccc1)C
InChI	1/C31H44N4O10S/c1-19(2)14-24(28(39)33-23(16-21-8-11-32-27(21)38)26(37)29(40)46(42,43)44)34-30(41)45-22-17-31(18-22)9-12-35(13-10-31)25(36)15-20-6-4-3-5-7-20/h3-7,19,21-24,29,40H,8-18H2,1-2H3,(H,32,38)(H,33,39)(H,34,41)(H,42,43,44)/p-1/fC31H43N4O10S/h32-34H/q-1
InChI_3D	1S/C31H44N4O10S/c1-19(2)14-24(28(39)33-23(16-21-8-11-32-27(21)38)26(37)29(40)46(42,43)44)34-30(41)45-22-17-31(18-22)9-12-35(13-10-31)25(36)15-20-6-4-3-5-7-20/h3-7,19,21-24,29,40H,8-18H2,1-2H3,(H,32,38)(H,33,39)(H,34,41)(H,42,43,44)/t21-,23-,24-,29+/m0/s1
AuxInfo	1/1/N:23,24,1,2,3,4,5,12,13,14,17,18,19,27,25,26,15,16,31,6,20,21,28,30,9,8,7,10,29,11,22,32,34,35,33,39,38,37,40,44,41,36,42,43,45,46/E:(1,2)(4,5)(6,7)(9,10)(12,13)(17,18)(42,43,44)/F:m/E:m/CRV:46.6/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNO-OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;s12;s13;s14;s7s12;s15s16;s13s14s15s16;;;s6s9;s20;;s8s26;s8;s10s27;s23s24s27;s7s17;s9s18s19;s10s28;s11s30;;d7;d8;d9;d10;d11;;;s29;s11s21;s29s36d42d43;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s34;s35;s44;/rC:-3.0003,-3.4773,0;-2.0003,-3.4788,0;-3.5041,-2.6134,0;-1.4989,-2.6076,0;-3.0027,-1.7422,0;-1.9976,-1.7349,0;-.8082,4.7712,0;2.5878,6.5027,0;-1,-.0014,0;4.0713,4.3119,0;3.8816,1.673,0;.5483,3.8899,0;1.5112,-.866,0;1.5112,.8716,0;2.7223,-.711,0;2.7223,.7111,0;-.2292,3.2584,0;.5056,-.866,0;.5056,.8716,0;.1903,4.8252,0;3.4332,0,0;2.0111,0,0;6.5206,2.8976,0;6.0031,4.8295,0;-1.4988,-.8681,0;1.8807,5.278,0;5.296,3.6048,0;2.8466,5.5368,0;3.295,7.2098,0;4.33,3.346,0;6.2619,3.8635,0;-1.0714,3.806,0;;3.1054,4.5708,0;4.5888,2.3801,0;4.7093,8.6239,0;-1.4365,5.5492,0;1.6219,6.7616,0;-1.5012,.8639,0;4.7784,5.019,0;2.9157,1.9319,0;3.2951,8.624,0;4.7092,7.2097,0;2.5879,7.9169,0;4.1404,.7071,0;4.0022,7.9168,0;-3.2497,-3.9107,0;-1.7503,-3.9118,0;-4.0041,-2.6148,0;-.9989,-2.6084,0;-3.2546,-1.3103,0;.8209,3.4707,0;.9938,4.1168,0;1.9811,-1.037,0;1.4244,-1.3584,0;1.4248,1.3641,0;1.9814,1.0417,0;3.0759,-1.0645,0;2.3688,-1.0646,0;2.3688,1.0647,0;3.0759,1.0646,0;-.5438,2.8698,0;.1247,2.9052,0;.5932,-1.3583,0;.0363,-1.0385,0;.036,1.0433,0;.5928,1.3639,0;.1116,5.319,0;3.7868,-.3536,0;6.0377,2.7682,0;7.0036,3.0269,0;6.65,2.4146,0;6.4861,4.9588,0;5.5202,4.7001,0;5.8738,5.3124,0;-1.0654,-1.1175,0;-1.9321,-.6187,0;2.01,4.7951,0;1.7513,5.761,0;5.4253,3.1218,0;5.1666,4.0877,0;3.3296,5.6662,0;3.6485,6.8562,0;3.847,3.2166,0;6.7449,3.9929,0;-1.5386,3.628,0;2.7518,4.2173,0;5.0717,2.2506,0;2.105,7.7876,0;
Duplicates	CHEMBL5197848_m1_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197848_m1_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197848_m1_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197848_m1_s0_t0.sdf