CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189699_m1_s0_t1 (2531802)

Formula C₂₈H₄₅N₄O₁₁S

MW 645.74

InChIKey BZSWNNYFWLCWCL-CQGGNWIUNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 90

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 92

Rotat_Bonds 19

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 15

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 0.13

logP 3.2226

PSA 226.12

MR 164.923

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -535.60989

PM7_Total_Energy_ev -8220.94597

PM7_Electronic_Energy_ev -82985.52159

PM7_Dipole_Debye 33.98149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.95

PM7_LUMO_Energy_ev 2.04

PM7_COSMO_Area_square_ang 621.85

PM7_COSMO_Volue_cubic_ang 769.96

PM7_Electron_Affinity_ev -2.04

PM7_Ionization_Energy_ev 5.95

PM7_Energy_Gap_ev 7.99

PM7_Global_Hardness_ev 3.995

PM7_Global_Softness_ev 0.2503128911138924

PM7_Chemical_Potential_ev -1.955

PM7_Electronigativity_ev 1.955

PM7_Back_Donation_Energy_ev -0.99875

PM7_Electrophilicity_ev 0.47835106382978726

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

SMILES C1(=O)C(CCN1)CC(C(C(=O)S(=O)(=O)[O-])O)NC(=O)C(CC(C)C)NC(=O)OC2CC3(C2)CCN(CC3)C(=O)OC(C)(C)C

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

InChI 1/C28H46N4O11S/c1-16(2)12-20(23(35)30-19(13-17-6-9-29-22(17)34)21(33)24(36)44(39,40)41)31-25(37)42-18-14-28(15-18)7-10-32(11-8-28)26(38)43-27(3,4)5/h16-21,33H,6-15H2,1-5H3,(H,29,34)(H,30,35)(H,31,37)(H,39,40,41)/p-1/fC28H45N4O11S/h29-31H/q-1

InChI_3D 1S/C28H46N4O11S/c1-16(2)12-20(23(35)30-19(13-17-6-9-29-22(17)34)21(33)24(36)44(39,40)41)31-25(37)42-18-14-28(15-18)7-10-32(11-8-28)26(38)43-27(3,4)5/h16-21,33H,6-15H2,1-5H3,(H,29,34)(H,30,35)(H,31,37)(H,39,40,41)/t17-,19+,20+,21+/m1/s1

AuxInfo 1/1/N:17,18,19,20,21,6,7,8,11,12,13,23,22,9,10,27,14,15,24,26,2,1,3,25,5,4,28,16,29,31,32,30,35,34,36,41,38,37,33,39,40,43,42,44/E:(1,2)(3,4,5)(7,8)(10,11)(14,15)(39,40,41)/F:m/E:m/CRV:44.6/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNO-OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s7;s8;s1s6;s9s10;s7s8s9s10;;;;;;s14;;s2s22;s2;s3s23;s17s18s23;s19s20s21;s1s11;s4s12s13;s3s24;s5s26;;d1;s2;d3;d4;d5;;;d25;s4s28;s5s15;s25s33d39d40;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s26;s27;s29;s31;s32;s35;/rC:7.8055,-4.1353,0;9.2288,.3785,0;7.7452,.6375,0;-1,-.0014,0;5.1063,.4482,0;9.247,-3.4012,0;1.5112,-.866,0;1.5112,.8716,0;2.7223,-.711,0;2.7223,.7111,0;9.4051,-4.3902,0;.5056,-.866,0;.5056,.8716,0;8.258,-3.2436,0;3.4332,0,0;2.0111,0,0;6.3312,3.087,0;7.556,3.7941,0;-3.4988,-.8709,0;-2.5002,.1305,0;-2.4974,-1.8695,0;8.711,-1.5533,0;7.0382,1.8622,0;8.9699,-.5874,0;9.4877,1.3444,0;6.7793,.8963,0;7.2971,2.8282,0;-2.4988,-.8695,0;8.5098,-4.8458,0;;8.004,-.3285,0;5.8134,1.1552,0;11.4196,1.8619,0;6.8176,-4.2904,0;10.1947,.1196,0;8.4524,1.3445,0;-1.5012,.8639,0;5.365,-.5178,0;10.7124,.6372,0;10.1949,2.5691,0;8.7806,2.0516,0;-1.4988,-.8681,0;4.1404,.7071,0;10.4536,1.6032,0;8.7458,.508,0;9.7463,-3.3747,0;9.2732,-2.9019,0;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;9.5843,-4.857,0;9.888,-4.2604,0;.5932,-1.3583,0;.0363,-1.0385,0;.036,1.0433,0;.5928,1.3639,0;7.791,-3.0648,0;3.7868,-.3536,0;6.2018,2.6041,0;6.4606,3.57,0;5.8482,3.2165,0;7.073,3.9235,0;8.0389,3.6646,0;7.6854,4.277,0;-3.4981,-1.3709,0;-3.4995,-.3709,0;-3.9988,-.8716,0;-2.0002,.1312,0;-3.0002,.1298,0;-2.5009,.6305,0;-1.9974,-1.8688,0;-2.9974,-1.8702,0;-2.4967,-2.3695,0;9.194,-1.6827,0;8.2281,-1.4238,0;6.5553,1.9917,0;7.5212,1.7328,0;9.4528,-.7168,0;6.6499,.4134,0;7.7801,2.6987,0;8.4303,-5.3395,0;7.6504,-.682,0;5.684,1.6382,0;10.3241,-.3633,0;

Duplicates CHEMBL5189699_m1_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189699_m1_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189699_m1_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189699_m1_s0_t1.sdf

Formula	C₂₈H₄₅N₄O₁₁S
MW	645.74
InChIKey	BZSWNNYFWLCWCL-CQGGNWIUNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	90
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	92
Rotat_Bonds	19
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	15
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	0.13
logP	3.2226
PSA	226.12
MR	164.923
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-535.60989
PM7_Total_Energy_ev	-8220.94597
PM7_Electronic_Energy_ev	-82985.52159
PM7_Dipole_Debye	33.98149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.95
PM7_LUMO_Energy_ev	2.04
PM7_COSMO_Area_square_ang	621.85
PM7_COSMO_Volue_cubic_ang	769.96
PM7_Electron_Affinity_ev	-2.04
PM7_Ionization_Energy_ev	5.95
PM7_Energy_Gap_ev	7.99
PM7_Global_Hardness_ev	3.995
PM7_Global_Softness_ev	0.2503128911138924
PM7_Chemical_Potential_ev	-1.955
PM7_Electronigativity_ev	1.955
PM7_Back_Donation_Energy_ev	-0.99875
PM7_Electrophilicity_ev	0.47835106382978726
OPENEYE_Name	(2~{S},3~{S})-3-[[(2~{S})-2-[(7-~{tert}-butoxycarbonyl-7-azaspiro[3.5]nonan-2-yl)oxycarbonylamino]-4-methyl-pentanoyl]amino]-2-hydroxy-1-oxo-4-[(3~{R})-2-oxopyrrolidin-3-yl]butane-1-sulfonate
SMILES	C1(=O)C(CCN1)CC(C(C(=O)S(=O)(=O)[O-])O)NC(=O)C(CC(C)C)NC(=O)OC2CC3(C2)CCN(CC3)C(=O)OC(C)(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H]([C@@H](C(=O)S(=O)(=O)O)O)C[C@H]1CCNC1=O)NC(=O)OC1CC2(C1)CCN(CC2)C(=O)OC(C)(C)C)C
InChI	1/C28H46N4O11S/c1-16(2)12-20(23(35)30-19(13-17-6-9-29-22(17)34)21(33)24(36)44(39,40)41)31-25(37)42-18-14-28(15-18)7-10-32(11-8-28)26(38)43-27(3,4)5/h16-21,33H,6-15H2,1-5H3,(H,29,34)(H,30,35)(H,31,37)(H,39,40,41)/p-1/fC28H45N4O11S/h29-31H/q-1
InChI_3D	1S/C28H46N4O11S/c1-16(2)12-20(23(35)30-19(13-17-6-9-29-22(17)34)21(33)24(36)44(39,40)41)31-25(37)42-18-14-28(15-18)7-10-32(11-8-28)26(38)43-27(3,4)5/h16-21,33H,6-15H2,1-5H3,(H,29,34)(H,30,35)(H,31,37)(H,39,40,41)/t17-,19+,20+,21+/m1/s1
AuxInfo	1/1/N:17,18,19,20,21,6,7,8,11,12,13,23,22,9,10,27,14,15,24,26,2,1,3,25,5,4,28,16,29,31,32,30,35,34,36,41,38,37,33,39,40,43,42,44/E:(1,2)(3,4,5)(7,8)(10,11)(14,15)(39,40,41)/F:m/E:m/CRV:44.6/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNO-OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s7;s8;s1s6;s9s10;s7s8s9s10;;;;;;s14;;s2s22;s2;s3s23;s17s18s23;s19s20s21;s1s11;s4s12s13;s3s24;s5s26;;d1;s2;d3;d4;d5;;;d25;s4s28;s5s15;s25s33d39d40;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s26;s27;s29;s31;s32;s35;/rC:7.8055,-4.1353,0;9.2288,.3785,0;7.7452,.6375,0;-1,-.0014,0;5.1063,.4482,0;9.247,-3.4012,0;1.5112,-.866,0;1.5112,.8716,0;2.7223,-.711,0;2.7223,.7111,0;9.4051,-4.3902,0;.5056,-.866,0;.5056,.8716,0;8.258,-3.2436,0;3.4332,0,0;2.0111,0,0;6.3312,3.087,0;7.556,3.7941,0;-3.4988,-.8709,0;-2.5002,.1305,0;-2.4974,-1.8695,0;8.711,-1.5533,0;7.0382,1.8622,0;8.9699,-.5874,0;9.4877,1.3444,0;6.7793,.8963,0;7.2971,2.8282,0;-2.4988,-.8695,0;8.5098,-4.8458,0;;8.004,-.3285,0;5.8134,1.1552,0;11.4196,1.8619,0;6.8176,-4.2904,0;10.1947,.1196,0;8.4524,1.3445,0;-1.5012,.8639,0;5.365,-.5178,0;10.7124,.6372,0;10.1949,2.5691,0;8.7806,2.0516,0;-1.4988,-.8681,0;4.1404,.7071,0;10.4536,1.6032,0;8.7458,.508,0;9.7463,-3.3747,0;9.2732,-2.9019,0;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;9.5843,-4.857,0;9.888,-4.2604,0;.5932,-1.3583,0;.0363,-1.0385,0;.036,1.0433,0;.5928,1.3639,0;7.791,-3.0648,0;3.7868,-.3536,0;6.2018,2.6041,0;6.4606,3.57,0;5.8482,3.2165,0;7.073,3.9235,0;8.0389,3.6646,0;7.6854,4.277,0;-3.4981,-1.3709,0;-3.4995,-.3709,0;-3.9988,-.8716,0;-2.0002,.1312,0;-3.0002,.1298,0;-2.5009,.6305,0;-1.9974,-1.8688,0;-2.9974,-1.8702,0;-2.4967,-2.3695,0;9.194,-1.6827,0;8.2281,-1.4238,0;6.5553,1.9917,0;7.5212,1.7328,0;9.4528,-.7168,0;6.6499,.4134,0;7.7801,2.6987,0;8.4303,-5.3395,0;7.6504,-.682,0;5.684,1.6382,0;10.3241,-.3633,0;
Duplicates	CHEMBL5189699_m1_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189699_m1_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189699_m1_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189699_m1_s0_t1.sdf