CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189699_m1_s0_t0 (2531801)

Formula C₂₈H₄₅N₄O₁₁S

MW 645.74

InChIKey BAVNQIHLAXIALN-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 -0.17

logP 3.2226

PSA 226.12

MR 164.923

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -536.33314

PM7_Total_Energy_ev -8220.83439

PM7_Electronic_Energy_ev -87450.83899

PM7_Dipole_Debye 30.8636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.289

PM7_LUMO_Energy_ev 2.067

PM7_COSMO_Area_square_ang 591.55

PM7_COSMO_Volue_cubic_ang 765.29

PM7_Electron_Affinity_ev -2.067

PM7_Ionization_Energy_ev 6.289

PM7_Energy_Gap_ev 8.356

PM7_Global_Hardness_ev 4.178

PM7_Global_Softness_ev 0.23934897079942558

PM7_Chemical_Potential_ev -2.111

PM7_Electronigativity_ev 2.111

PM7_Back_Donation_Energy_ev -1.0445

PM7_Electrophilicity_ev 0.5333079224509335

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

SMILES C1(=O)C(CCN1)CC(C(=O)C(O)S(=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(=O)[C@@H](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/h16-20,24,36H,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/h16-20,24,36H,6-15H2,1-5H3,(H,29,34)(H,30,35)(H,31,37)(H,39,40,41)/t17-,19+,20+,24-/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;d2;d3;d4;d5;;;s25;s4s28;s5s15;s25s33d39d40;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;s25;s26;s27;s29;s31;s32;s41;/rC:-.8082,4.7712,0;2.5878,6.5027,0;4.0713,4.3119,0;-1,-.0014,0;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;-3.4988,-.8709,0;-2.5002,.1305,0;-2.4974,-1.8695,0;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;-2.4988,-.8695,0;-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;4.7784,5.019,0;-1.5012,.8639,0;2.9157,1.9319,0;3.2951,8.624,0;4.7092,7.2097,0;2.5879,7.9169,0;-1.4988,-.8681,0;4.1404,.7071,0;4.0022,7.9168,0;.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;-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;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 CHEMBL5189699_m1_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189699_m1_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189699_m1_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189699_m1_s0_t0.sdf

Formula	C₂₈H₄₅N₄O₁₁S
MW	645.74
InChIKey	BAVNQIHLAXIALN-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	-0.17
logP	3.2226
PSA	226.12
MR	164.923
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-536.33314
PM7_Total_Energy_ev	-8220.83439
PM7_Electronic_Energy_ev	-87450.83899
PM7_Dipole_Debye	30.8636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.289
PM7_LUMO_Energy_ev	2.067
PM7_COSMO_Area_square_ang	591.55
PM7_COSMO_Volue_cubic_ang	765.29
PM7_Electron_Affinity_ev	-2.067
PM7_Ionization_Energy_ev	6.289
PM7_Energy_Gap_ev	8.356
PM7_Global_Hardness_ev	4.178
PM7_Global_Softness_ev	0.23934897079942558
PM7_Chemical_Potential_ev	-2.111
PM7_Electronigativity_ev	2.111
PM7_Back_Donation_Energy_ev	-1.0445
PM7_Electrophilicity_ev	0.5333079224509335
OPENEYE_Name	(1~{R},3~{S})-3-[[(2~{S})-2-[(7-~{tert}-butoxycarbonyl-7-azaspiro[3.5]nonan-2-yl)oxycarbonylamino]-4-methyl-pentanoyl]amino]-1-hydroxy-2-oxo-4-[(3~{R})-2-oxopyrrolidin-3-yl]butane-1-sulfonate
SMILES	C1(=O)C(CCN1)CC(C(=O)C(O)S(=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(=O)[C@@H](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/h16-20,24,36H,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/h16-20,24,36H,6-15H2,1-5H3,(H,29,34)(H,30,35)(H,31,37)(H,39,40,41)/t17-,19+,20+,24-/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;d2;d3;d4;d5;;;s25;s4s28;s5s15;s25s33d39d40;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;s25;s26;s27;s29;s31;s32;s41;/rC:-.8082,4.7712,0;2.5878,6.5027,0;4.0713,4.3119,0;-1,-.0014,0;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;-3.4988,-.8709,0;-2.5002,.1305,0;-2.4974,-1.8695,0;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;-2.4988,-.8695,0;-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;4.7784,5.019,0;-1.5012,.8639,0;2.9157,1.9319,0;3.2951,8.624,0;4.7092,7.2097,0;2.5879,7.9169,0;-1.4988,-.8681,0;4.1404,.7071,0;4.0022,7.9168,0;.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;-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;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	CHEMBL5189699_m1_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189699_m1_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189699_m1_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189699_m1_s0_t0.sdf