CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199536_p7 (2542514)

Formula C₃₅H₅₃N₅O₆S

MW 671.89

InChIKey NBGUCOVFEAKNNN-VDOKTNEVNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 47

Number_Rings 3

Number_Bonds 103

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.88

logP 5.714

PSA 190.4

MR 190.582

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.69982

PM7_Total_Energy_ev -7895.48339

PM7_Electronic_Energy_ev -99231.62711

PM7_Dipole_Debye 14.05098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.425

PM7_LUMO_Energy_ev -0.906

PM7_COSMO_Area_square_ang 594.91

PM7_COSMO_Volue_cubic_ang 855.07

PM7_Electron_Affinity_ev 0.906

PM7_Ionization_Energy_ev 8.425

PM7_Energy_Gap_ev 7.519

PM7_Global_Hardness_ev 3.7595

PM7_Global_Softness_ev 0.26599281819390874

PM7_Chemical_Potential_ev -4.6655

PM7_Electronigativity_ev 4.6655

PM7_Back_Donation_Energy_ev -0.939875

PM7_Electrophilicity_ev 2.894918240457508

OPENEYE_Name (2~{S},4~{R})-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(3~{R})-4-methyl-3-[[(2~{S},3~{S})-3-methyl-2-[[(1~{S},2~{R})-1-methylpiperidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentyl]thiazole-4-carbonyl]amino]pentanoate

SMILES c1cc(ccc1CC(CC(C(=O)[O-])C)NC(=O)c2csc(n2)CCC(C(C)C)NC(=O)C(C(C)CC)NC(=O)C3CCCC[NH+]3C)O

Canonical_SMILES CC[C@@H]([C@@H](C(=O)N[C@@H](C(C)C)CCc1scc(n1)C(=O)N[C@H](C[C@@H](C(=O)O)C)Cc1ccc(cc1)O)NC(=O)[C@H]1CCCC[N@@H+]1C)C

InChI 1/C35H53N5O6S/c1-7-22(4)31(39-33(43)29-10-8-9-17-40(29)6)34(44)38-27(21(2)3)15-16-30-37-28(20-47-30)32(42)36-25(18-23(5)35(45)46)19-24-11-13-26(41)14-12-24/h11-14,20-23,25,27,29,31,41H,7-10,15-19H2,1-6H3,(H,36,42)(H,38,44)(H,39,43)(H,45,46)/f/h36,38-40H

InChI_3D 1S/C35H53N5O6S/c1-7-22(4)31(39-33(43)29-10-8-9-17-40(29)6)34(44)38-27(21(2)3)15-16-30-37-28(20-47-30)32(42)36-25(18-23(5)35(45)46)19-24-11-13-26(41)14-12-24/h11-14,20-23,25,27,29,31,41H,7-10,15-19H2,1-6H3,(H,36,42)(H,38,44)(H,39,43)(H,45,46)/p+1/t22-,23-,25+,27+,29+,31-/m0/s1

AuxInfo 1/1/N:19,21,22,23,20,24,27,14,15,16,1,2,3,4,28,26,17,29,25,5,32,33,31,6,34,7,35,8,18,9,30,10,11,12,13,38,36,40,39,37,45,41,42,43,44,46,47/E:(2,3)(11,12)(13,14)(45,46)/F:m/E:m/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s8;;;;;s14;s14;s15;s11s16;;;;;;;s6;s9;s19;s26;;s12;s13s20s29;s21s22;s23s27s30;s25s29;s28s32;s8d9;s17s18s24;s10s34;s11s30;s12s35;d10;d11;d12;d13;s7;s13;s5s9;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s38;s39;s40;s45;s37;/rC:5.1105,-6.6685,0;3.4408,-7.1402,0;5.3838,-7.6359,0;3.7141,-8.1075,0;2.8126,-1.5127,0;4.1404,-6.4256,0;4.6869,-8.3603,0;3.7505,-1.8597,0;3.813,-.239,0;4.0223,-2.822,0;1.4725,3.1448,0;3.742,3.9072,0;1.4002,-4.0823,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0113,5.2901,0;.7097,-5.3165,0;6.1342,3.1686,0;5.5416,4.4527,0;2.2111,5.537,0;-1.1275,3.3488,0;3.8686,-5.4633,0;4.1587,.6993,0;.927,4.9443,0;4.5044,1.6377,0;2.6344,-4.7728,0;2.8037,4.2529,0;1.672,-5.0446,0;5.1959,3.5143,0;1.8654,4.5986,0;3.5967,-4.5009,0;4.8501,2.576,0;4.369,-1.0721,0;0,2.0104,0;3.3248,-3.5386,0;2.458,3.3146,0;3.9118,2.9217,0;4.9917,-3.0677,0;.8327,3.9134,0;4.5106,4.547,0;.4308,-3.8366,0;4.9588,-9.3226,0;2.0976,-3.3657,0;2.8467,-.513,0;5.4587,-6.3097,0;2.9563,-7.0166,0;5.8688,-7.7573,0;3.3643,-8.4648,0;2.3974,-1.7914,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;.1615,5.7592,0;-.1842,4.8209,0;-.4805,5.4629,0;.5738,-4.8353,0;.8456,-5.7977,0;.2285,-5.4524,0;5.9613,2.6995,0;6.3071,3.6378,0;6.6034,2.9958,0;5.0724,4.6255,0;6.0107,4.2798,0;5.7144,4.9218,0;1.7419,5.7098,0;2.6802,5.3641,0;2.3839,6.0061,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;3.3874,-5.5992,0;4.3497,-5.3273,0;3.6896,.8722,0;4.6279,.5265,0;1.0999,5.4135,0;.7542,4.4752,0;4.0353,1.8105,0;4.9736,1.4648,0;2.4984,-4.2916,0;2.7703,-5.254,0;2.9766,4.7221,0;1.8079,-5.5258,0;4.7267,3.6872,0;1.6925,4.1295,0;4.0779,-4.365,0;5.3193,2.4031,0;2.8402,-3.4157,0;2.7779,2.9303,0;3.5275,2.6018,0;5.4435,-9.4455,0;.3221,2.3928,0;

Duplicates CHEMBL5199536_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199536_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199536_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199536_p7.sdf

Formula	C₃₅H₅₃N₅O₆S
MW	671.89
InChIKey	NBGUCOVFEAKNNN-VDOKTNEVNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	47
Number_Rings	3
Number_Bonds	103
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.88
logP	5.714
PSA	190.4
MR	190.582
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.69982
PM7_Total_Energy_ev	-7895.48339
PM7_Electronic_Energy_ev	-99231.62711
PM7_Dipole_Debye	14.05098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.425
PM7_LUMO_Energy_ev	-0.906
PM7_COSMO_Area_square_ang	594.91
PM7_COSMO_Volue_cubic_ang	855.07
PM7_Electron_Affinity_ev	0.906
PM7_Ionization_Energy_ev	8.425
PM7_Energy_Gap_ev	7.519
PM7_Global_Hardness_ev	3.7595
PM7_Global_Softness_ev	0.26599281819390874
PM7_Chemical_Potential_ev	-4.6655
PM7_Electronigativity_ev	4.6655
PM7_Back_Donation_Energy_ev	-0.939875
PM7_Electrophilicity_ev	2.894918240457508
OPENEYE_Name	(2~{S},4~{R})-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(3~{R})-4-methyl-3-[[(2~{S},3~{S})-3-methyl-2-[[(1~{S},2~{R})-1-methylpiperidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentyl]thiazole-4-carbonyl]amino]pentanoate
SMILES	c1cc(ccc1CC(CC(C(=O)[O-])C)NC(=O)c2csc(n2)CCC(C(C)C)NC(=O)C(C(C)CC)NC(=O)C3CCCC[NH+]3C)O
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)N[C@@H](C(C)C)CCc1scc(n1)C(=O)N[C@H](C[C@@H](C(=O)O)C)Cc1ccc(cc1)O)NC(=O)[C@H]1CCCC[N@@H+]1C)C
InChI	1/C35H53N5O6S/c1-7-22(4)31(39-33(43)29-10-8-9-17-40(29)6)34(44)38-27(21(2)3)15-16-30-37-28(20-47-30)32(42)36-25(18-23(5)35(45)46)19-24-11-13-26(41)14-12-24/h11-14,20-23,25,27,29,31,41H,7-10,15-19H2,1-6H3,(H,36,42)(H,38,44)(H,39,43)(H,45,46)/f/h36,38-40H
InChI_3D	1S/C35H53N5O6S/c1-7-22(4)31(39-33(43)29-10-8-9-17-40(29)6)34(44)38-27(21(2)3)15-16-30-37-28(20-47-30)32(42)36-25(18-23(5)35(45)46)19-24-11-13-26(41)14-12-24/h11-14,20-23,25,27,29,31,41H,7-10,15-19H2,1-6H3,(H,36,42)(H,38,44)(H,39,43)(H,45,46)/p+1/t22-,23-,25+,27+,29+,31-/m0/s1
AuxInfo	1/1/N:19,21,22,23,20,24,27,14,15,16,1,2,3,4,28,26,17,29,25,5,32,33,31,6,34,7,35,8,18,9,30,10,11,12,13,38,36,40,39,37,45,41,42,43,44,46,47/E:(2,3)(11,12)(13,14)(45,46)/F:m/E:m/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s8;;;;;s14;s14;s15;s11s16;;;;;;;s6;s9;s19;s26;;s12;s13s20s29;s21s22;s23s27s30;s25s29;s28s32;s8d9;s17s18s24;s10s34;s11s30;s12s35;d10;d11;d12;d13;s7;s13;s5s9;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s38;s39;s40;s45;s37;/rC:5.1105,-6.6685,0;3.4408,-7.1402,0;5.3838,-7.6359,0;3.7141,-8.1075,0;2.8126,-1.5127,0;4.1404,-6.4256,0;4.6869,-8.3603,0;3.7505,-1.8597,0;3.813,-.239,0;4.0223,-2.822,0;1.4725,3.1448,0;3.742,3.9072,0;1.4002,-4.0823,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0113,5.2901,0;.7097,-5.3165,0;6.1342,3.1686,0;5.5416,4.4527,0;2.2111,5.537,0;-1.1275,3.3488,0;3.8686,-5.4633,0;4.1587,.6993,0;.927,4.9443,0;4.5044,1.6377,0;2.6344,-4.7728,0;2.8037,4.2529,0;1.672,-5.0446,0;5.1959,3.5143,0;1.8654,4.5986,0;3.5967,-4.5009,0;4.8501,2.576,0;4.369,-1.0721,0;0,2.0104,0;3.3248,-3.5386,0;2.458,3.3146,0;3.9118,2.9217,0;4.9917,-3.0677,0;.8327,3.9134,0;4.5106,4.547,0;.4308,-3.8366,0;4.9588,-9.3226,0;2.0976,-3.3657,0;2.8467,-.513,0;5.4587,-6.3097,0;2.9563,-7.0166,0;5.8688,-7.7573,0;3.3643,-8.4648,0;2.3974,-1.7914,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;.1615,5.7592,0;-.1842,4.8209,0;-.4805,5.4629,0;.5738,-4.8353,0;.8456,-5.7977,0;.2285,-5.4524,0;5.9613,2.6995,0;6.3071,3.6378,0;6.6034,2.9958,0;5.0724,4.6255,0;6.0107,4.2798,0;5.7144,4.9218,0;1.7419,5.7098,0;2.6802,5.3641,0;2.3839,6.0061,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;3.3874,-5.5992,0;4.3497,-5.3273,0;3.6896,.8722,0;4.6279,.5265,0;1.0999,5.4135,0;.7542,4.4752,0;4.0353,1.8105,0;4.9736,1.4648,0;2.4984,-4.2916,0;2.7703,-5.254,0;2.9766,4.7221,0;1.8079,-5.5258,0;4.7267,3.6872,0;1.6925,4.1295,0;4.0779,-4.365,0;5.3193,2.4031,0;2.8402,-3.4157,0;2.7779,2.9303,0;3.5275,2.6018,0;5.4435,-9.4455,0;.3221,2.3928,0;
Duplicates	CHEMBL5199536_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199536_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199536_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199536_p7.sdf