CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197848_m1_s0_t1 (2540750)

Formula C₃₁H₄₃N₄O₁₀S

MW 663.76

InChIKey OJFCIEGTHGQCIG-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 0.27

logP 3.0568

PSA 216.89

MR 173.477

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -457.67354

PM7_Total_Energy_ev -8266.63249

PM7_Electronic_Energy_ev -85356.48481

PM7_Dipole_Debye 28.32788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.253

PM7_LUMO_Energy_ev 1.241

PM7_COSMO_Area_square_ang 636.5

PM7_COSMO_Volue_cubic_ang 788.97

PM7_Electron_Affinity_ev -1.241

PM7_Ionization_Energy_ev 6.253

PM7_Energy_Gap_ev 7.494

PM7_Global_Hardness_ev 3.747

PM7_Global_Softness_ev 0.26688017080330934

PM7_Chemical_Potential_ev -2.506

PM7_Electronigativity_ev 2.506

PM7_Back_Donation_Energy_ev -0.93675

PM7_Electrophilicity_ev 0.8380085401654657

OPENEYE_Name (2~{S},3~{S})-2-hydroxy-3-[[(2~{S})-4-methyl-2-[[7-(2-phenylacetyl)-7-azaspiro[3.5]nonan-2-yl]oxycarbonylamino]pentanoyl]amino]-1-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(C(=O)S(=O)(=O)[O-])O)CC4C(=O)NCC4)CC(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)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/h3-7,19,21-24,26,37H,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/h3-7,19,21-24,26,37H,8-18H2,1-2H3,(H,32,38)(H,33,39)(H,34,41)(H,42,43,44)/t21-,23-,24-,26-/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;s8;d9;d10;d11;;;d29;s11s21;s29s36d42d43;s1;s2;s3;s4;s5;s8;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;s30;s31;s32;s34;s35;s38;/rC:-3.0101,3.4689,0;-2.01,3.4732,0;-3.5114,2.6036,0;-1.5062,2.6034,0;-3.0076,1.7338,0;-2.0024,1.7292,0;7.8055,-4.1353,0;9.2288,.3785,0;-1,-.0014,0;7.7452,.6375,0;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;-1.5012,.8639,0;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;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;-1.4988,-.8681,0;8.4524,1.3445,0;5.365,-.5178,0;10.7124,.6372,0;10.1949,2.5691,0;8.7806,2.0516,0;4.1404,.7071,0;10.4536,1.6032,0;-3.2607,3.9016,0;-1.7613,3.9069,0;-4.0114,2.6036,0;-1.0062,2.6055,0;-3.2582,1.3011,0;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;-1.0685,1.1145,0;-1.9339,.6133,0;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 CHEMBL5197848_m1_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197848_m1_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197848_m1_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197848_m1_s0_t1.sdf

Formula	C₃₁H₄₃N₄O₁₀S
MW	663.76
InChIKey	OJFCIEGTHGQCIG-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	0.27
logP	3.0568
PSA	216.89
MR	173.477
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-457.67354
PM7_Total_Energy_ev	-8266.63249
PM7_Electronic_Energy_ev	-85356.48481
PM7_Dipole_Debye	28.32788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.253
PM7_LUMO_Energy_ev	1.241
PM7_COSMO_Area_square_ang	636.5
PM7_COSMO_Volue_cubic_ang	788.97
PM7_Electron_Affinity_ev	-1.241
PM7_Ionization_Energy_ev	6.253
PM7_Energy_Gap_ev	7.494
PM7_Global_Hardness_ev	3.747
PM7_Global_Softness_ev	0.26688017080330934
PM7_Chemical_Potential_ev	-2.506
PM7_Electronigativity_ev	2.506
PM7_Back_Donation_Energy_ev	-0.93675
PM7_Electrophilicity_ev	0.8380085401654657
OPENEYE_Name	(2~{S},3~{S})-2-hydroxy-3-[[(2~{S})-4-methyl-2-[[7-(2-phenylacetyl)-7-azaspiro[3.5]nonan-2-yl]oxycarbonylamino]pentanoyl]amino]-1-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(C(=O)S(=O)(=O)[O-])O)CC4C(=O)NCC4)CC(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)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/h3-7,19,21-24,26,37H,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/h3-7,19,21-24,26,37H,8-18H2,1-2H3,(H,32,38)(H,33,39)(H,34,41)(H,42,43,44)/t21-,23-,24-,26-/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;s8;d9;d10;d11;;;d29;s11s21;s29s36d42d43;s1;s2;s3;s4;s5;s8;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;s30;s31;s32;s34;s35;s38;/rC:-3.0101,3.4689,0;-2.01,3.4732,0;-3.5114,2.6036,0;-1.5062,2.6034,0;-3.0076,1.7338,0;-2.0024,1.7292,0;7.8055,-4.1353,0;9.2288,.3785,0;-1,-.0014,0;7.7452,.6375,0;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;-1.5012,.8639,0;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;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;-1.4988,-.8681,0;8.4524,1.3445,0;5.365,-.5178,0;10.7124,.6372,0;10.1949,2.5691,0;8.7806,2.0516,0;4.1404,.7071,0;10.4536,1.6032,0;-3.2607,3.9016,0;-1.7613,3.9069,0;-4.0114,2.6036,0;-1.0062,2.6055,0;-3.2582,1.3011,0;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;-1.0685,1.1145,0;-1.9339,.6133,0;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	CHEMBL5197848_m1_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197848_m1_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197848_m1_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197848_m1_s0_t1.sdf