CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190394_m2_s0 (2532612)

Formula C₂₀H₃₄N₃O₈S

MW 476.56

InChIKey ORKNIPZHPCWIDI-JLYLGULYNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 15

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.15

logP 2.8686

PSA 179.51

MR 120.118

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -424.4947

PM7_Total_Energy_ev -6017.72749

PM7_Electronic_Energy_ev -56695.41413

PM7_Dipole_Debye 23.10319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.048

PM7_LUMO_Energy_ev 2.721

PM7_COSMO_Area_square_ang 443.92

PM7_COSMO_Volue_cubic_ang 575.4

PM7_Electron_Affinity_ev -2.721

PM7_Ionization_Energy_ev 6.048

PM7_Energy_Gap_ev 8.769

PM7_Global_Hardness_ev 4.3845

PM7_Global_Softness_ev 0.22807617744326605

PM7_Chemical_Potential_ev -1.6635

PM7_Electronigativity_ev 1.6635

PM7_Back_Donation_Energy_ev -1.096125

PM7_Electrophilicity_ev 0.31556987683886417

OPENEYE_Name (1~{R},2~{S})-2-[[(2~{S})-2-(cyclohexoxycarbonylamino)-4-methyl-pentanoyl]amino]-1-hydroxy-3-[(3~{R})-2-oxopyrrolidin-3-yl]propane-1-sulfonate

SMILES C1(=O)C(CCN1)CC(C(O)S(=O)(=O)[O-])NC(=O)C(CC(C)C)NC(=O)OC2CCCCC2

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H]([C@@H](S(=O)(=O)O)O)C[C@H]1CCNC1=O)NC(=O)OC1CCCCC1)C

InChI 1/C20H35N3O8S/c1-12(2)10-15(23-20(27)31-14-6-4-3-5-7-14)18(25)22-16(19(26)32(28,29)30)11-13-8-9-21-17(13)24/h12-16,19,26H,3-11H2,1-2H3,(H,21,24)(H,22,25)(H,23,27)(H,28,29,30)/p-1/fC20H34N3O8S/h21-23H/q-1

InChI_3D 1S/C20H35N3O8S/c1-12(2)10-15(23-20(27)31-14-6-4-3-5-7-14)18(25)22-16(19(26)32(28,29)30)11-13-8-9-21-17(13)24/h12-16,19,26H,3-11H2,1-2H3,(H,21,24)(H,22,25)(H,23,27)(H,28,29,30)/t13-,15+,16+,19-/m1/s1

AuxInfo 1/1/N:13,14,4,5,6,7,8,9,10,16,15,18,11,12,17,19,1,2,20,3,21,22,23,25,26,30,27,24,28,29,31,32/E:(1,2)(4,5)(6,7)(28,29,30)/F:m/E:m/CRV:32.6/rA:66cCCCCCCCCCCCCCCCCCCCCNNNO-OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;;s9;s1s9;s7s8;;;s11;;s2s16;s13s14s16;s15;s19;s1s10;s2s19;s3s17;;d1;d2;d3;;;s20;s3s12;s20s24d28d29;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s30;/rC:-1.308,.9518,0;-4.1152,.8768,0;-3.7833,3.5016,0;-2.4076,7.6397,0;-3.3358,7.2676,0;-1.6177,7.0265,0;-3.4755,6.2722,0;-1.7573,6.0311,0;;.3118,.9518,0;-1.0015,0,0;-2.687,5.6489,0;-6.0723,.4644,0;-7.257,1.2367,0;-1.98,-.2062,0;-5.2999,1.6491,0;-4.3214,1.8553,0;-6.2785,1.4429,0;-2.9585,-.4124,0;-2.7523,-1.3909,0;-.5007,1.5426,0;-3.1647,.5661,0;-4.5276,2.8338,0;-2.3399,-3.3479,0;-2.2592,1.2604,0;-4.8595,.209,0;-2.8328,3.191,0;-3.5246,-2.5756,0;-1.5676,-2.1632,0;-3.7308,-1.5971,0;-3.9895,4.4801,0;-2.5461,-2.3694,0;-2.0364,7.9748,0;-2.6723,8.064,0;-3.4389,7.7569,0;-3.8355,7.2505,0;-1.1419,6.8726,0;-1.3839,7.4685,0;-3.9508,6.4275,0;-3.7119,5.8316,0;-1.6514,5.5424,0;-1.2577,6.0496,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-.9497,-.4973,0;-2.4211,5.2254,0;-5.583,.5675,0;-5.9692,-.0249,0;-6.5615,.3613,0;-7.1539,.7474,0;-7.3601,1.726,0;-7.7462,1.1336,0;-2.0831,.2831,0;-1.8769,-.6955,0;-5.403,2.1384,0;-5.1968,1.1598,0;-3.8322,1.9584,0;-6.3816,1.9322,0;-3.4478,-.5155,0;-2.2631,-1.2878,0;-.5015,2.0426,0;-2.7926,.9,0;-5.0029,2.9891,0;-4.0647,-1.225,0;

Duplicates CHEMBL5190394_m2_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190394_m2_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190394_m2_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190394_m2_s0.sdf

Formula	C₂₀H₃₄N₃O₈S
MW	476.56
InChIKey	ORKNIPZHPCWIDI-JLYLGULYNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	15
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.15
logP	2.8686
PSA	179.51
MR	120.118
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-424.4947
PM7_Total_Energy_ev	-6017.72749
PM7_Electronic_Energy_ev	-56695.41413
PM7_Dipole_Debye	23.10319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.048
PM7_LUMO_Energy_ev	2.721
PM7_COSMO_Area_square_ang	443.92
PM7_COSMO_Volue_cubic_ang	575.4
PM7_Electron_Affinity_ev	-2.721
PM7_Ionization_Energy_ev	6.048
PM7_Energy_Gap_ev	8.769
PM7_Global_Hardness_ev	4.3845
PM7_Global_Softness_ev	0.22807617744326605
PM7_Chemical_Potential_ev	-1.6635
PM7_Electronigativity_ev	1.6635
PM7_Back_Donation_Energy_ev	-1.096125
PM7_Electrophilicity_ev	0.31556987683886417
OPENEYE_Name	(1~{R},2~{S})-2-[[(2~{S})-2-(cyclohexoxycarbonylamino)-4-methyl-pentanoyl]amino]-1-hydroxy-3-[(3~{R})-2-oxopyrrolidin-3-yl]propane-1-sulfonate
SMILES	C1(=O)C(CCN1)CC(C(O)S(=O)(=O)[O-])NC(=O)C(CC(C)C)NC(=O)OC2CCCCC2
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H]([C@@H](S(=O)(=O)O)O)C[C@H]1CCNC1=O)NC(=O)OC1CCCCC1)C
InChI	1/C20H35N3O8S/c1-12(2)10-15(23-20(27)31-14-6-4-3-5-7-14)18(25)22-16(19(26)32(28,29)30)11-13-8-9-21-17(13)24/h12-16,19,26H,3-11H2,1-2H3,(H,21,24)(H,22,25)(H,23,27)(H,28,29,30)/p-1/fC20H34N3O8S/h21-23H/q-1
InChI_3D	1S/C20H35N3O8S/c1-12(2)10-15(23-20(27)31-14-6-4-3-5-7-14)18(25)22-16(19(26)32(28,29)30)11-13-8-9-21-17(13)24/h12-16,19,26H,3-11H2,1-2H3,(H,21,24)(H,22,25)(H,23,27)(H,28,29,30)/t13-,15+,16+,19-/m1/s1
AuxInfo	1/1/N:13,14,4,5,6,7,8,9,10,16,15,18,11,12,17,19,1,2,20,3,21,22,23,25,26,30,27,24,28,29,31,32/E:(1,2)(4,5)(6,7)(28,29,30)/F:m/E:m/CRV:32.6/rA:66cCCCCCCCCCCCCCCCCCCCCNNNO-OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;;s9;s1s9;s7s8;;;s11;;s2s16;s13s14s16;s15;s19;s1s10;s2s19;s3s17;;d1;d2;d3;;;s20;s3s12;s20s24d28d29;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s30;/rC:-1.308,.9518,0;-4.1152,.8768,0;-3.7833,3.5016,0;-2.4076,7.6397,0;-3.3358,7.2676,0;-1.6177,7.0265,0;-3.4755,6.2722,0;-1.7573,6.0311,0;;.3118,.9518,0;-1.0015,0,0;-2.687,5.6489,0;-6.0723,.4644,0;-7.257,1.2367,0;-1.98,-.2062,0;-5.2999,1.6491,0;-4.3214,1.8553,0;-6.2785,1.4429,0;-2.9585,-.4124,0;-2.7523,-1.3909,0;-.5007,1.5426,0;-3.1647,.5661,0;-4.5276,2.8338,0;-2.3399,-3.3479,0;-2.2592,1.2604,0;-4.8595,.209,0;-2.8328,3.191,0;-3.5246,-2.5756,0;-1.5676,-2.1632,0;-3.7308,-1.5971,0;-3.9895,4.4801,0;-2.5461,-2.3694,0;-2.0364,7.9748,0;-2.6723,8.064,0;-3.4389,7.7569,0;-3.8355,7.2505,0;-1.1419,6.8726,0;-1.3839,7.4685,0;-3.9508,6.4275,0;-3.7119,5.8316,0;-1.6514,5.5424,0;-1.2577,6.0496,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-.9497,-.4973,0;-2.4211,5.2254,0;-5.583,.5675,0;-5.9692,-.0249,0;-6.5615,.3613,0;-7.1539,.7474,0;-7.3601,1.726,0;-7.7462,1.1336,0;-2.0831,.2831,0;-1.8769,-.6955,0;-5.403,2.1384,0;-5.1968,1.1598,0;-3.8322,1.9584,0;-6.3816,1.9322,0;-3.4478,-.5155,0;-2.2631,-1.2878,0;-.5015,2.0426,0;-2.7926,.9,0;-5.0029,2.9891,0;-4.0647,-1.225,0;
Duplicates	CHEMBL5190394_m2_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190394_m2_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190394_m2_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190394_m2_s0.sdf