CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193917_s0_p0 (107257)

Formula C₂₉H₃₇N₃O₁₀S

MW 619.69

InChIKey HBODFLSOLXFTIF-SPFYBDKCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 81

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -3.82

logP 3.3403

PSA 265.04

MR 160.36

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -401.50758

PM7_Total_Energy_ev -7751.30478

PM7_Electronic_Energy_ev -78914.56004

PM7_Dipole_Debye 3.5353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.821

PM7_LUMO_Energy_ev -0.466

PM7_COSMO_Area_square_ang 584.95

PM7_COSMO_Volue_cubic_ang 741.97

PM7_Electron_Affinity_ev 0.466

PM7_Ionization_Energy_ev 8.821

PM7_Energy_Gap_ev 8.355

PM7_Global_Hardness_ev 4.1775

PM7_Global_Softness_ev 0.23937761819269898

PM7_Chemical_Potential_ev -4.6435

PM7_Electronigativity_ev 4.6435

PM7_Back_Donation_Energy_ev -1.044375

PM7_Electrophilicity_ev 2.580741143028127

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R},2~{S})-1-[3,5-dihydroxy-4-[(~{E})-3-methylbut-1-enyl]phenyl]-2-hydroxy-2-(4-hydroxyphenyl)ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1cc(ccc1C(C(c2cc(c(c(c2)O)C=CC(C)C)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)O

Canonical_SMILES O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@@H]([C@H](c1ccc(cc1)O)O)c1cc(O)c(c(c1)O)/C=C/C(C)C)CC[C@H](C(=O)O)N

InChI 1/C29H37N3O10S/c1-15(2)3-8-19-22(34)11-17(12-23(19)35)27(26(39)16-4-6-18(33)7-5-16)43-14-21(28(40)31-13-25(37)38)32-24(36)10-9-20(30)29(41)42/h3-8,11-12,15,20-21,26-27,33-35,39H,9-10,13-14,30H2,1-2H3,(H,31,40)(H,32,36)(H,37,38)(H,41,42)/f/h31-32,37,41H

InChI_3D 1S/C29H37N3O10S/c1-15(2)3-8-19-22(34)11-17(12-23(19)35)27(26(39)16-4-6-18(33)7-5-16)43-14-21(28(40)31-13-25(37)38)32-24(36)10-9-20(30)29(41)42/h3-8,11-12,15,20-21,26-27,33-35,39H,9-10,13-14,30H2,1-2H3,(H,31,40)(H,32,36)(H,37,38)(H,41,42)/b8-3+/t20-,21-,26+,27-/m1/s1

AuxInfo 1/1/N:19,20,14,1,2,3,4,13,23,21,5,6,22,24,27,8,9,10,7,29,28,11,12,15,17,25,26,16,18,30,31,32,37,38,39,33,35,40,42,34,36,41,43/E:(1,2)(4,5)(6,7)(11,12)(22,23)(34,35)(37,38)(41,42)/F:19,20,14,1,2,3,4,13,23,21,5,6,22,24,27,8,9,10,7,29,28,11,12,15,17,25,26,16,18,30,31,32,37,38,39,33,40,35,42,34,41,36,43/E:(1,2)(4,5)(6,7)(11,12)(22,23)(34,35)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s7;w13;;;;;;;s15;s17;s21;;s8;s9s25;s14s19s20;s16s24;s18s23;s29;s16s22;s15s28;d15;d16;d17;d18;s10;s11;s12;s17;s18;s25;s24s26;s1;s2;s3;s4;s5;s6;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s37;s38;s39;s40;s41;s42;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5013,-2.6153,0;2.5039,-.8802,0;4.0052,-1.7499,0;;2,-1.75,0;0,2.0104,0;3.5013,-2.6197,0;3.509,-.8757,0;5.0051,-1.7543,0;5.509,-.8905,0;1.866,-6.25,0;0,-4.75,0;-2.5,-5.616,0;.866,-9.25,0;6.5133,.1051,0;6.5045,-1.8949,0;1.866,-7.25,0;-1.5,-5.616,0;1.866,-8.25,0;1,-3.75,0;0,-1.75,0;1,-1.75,0;6.5089,-.8949,0;1,-4.75,0;1.866,-9.25,0;1.866,-10.25,0;-.5,-5.616,0;1,-5.75,0;2.7321,-5.75,0;-.5,-3.884,0;-3,-4.75,0;.366,-8.384,0;0,3.0104,0;3.9988,-3.4872,0;4.0103,-.0104,0;-3,-6.4821,0;.366,-10.116,0;0,-2.75,0;1,-2.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.2506,-3.048,0;2.2532,-.4476,0;5.2532,-2.1884,0;5.2609,-.4564,0;6.0134,.1073,0;7.0133,.1029,0;6.5155,.6051,0;7.0045,-1.8971,0;6.0045,-1.8927,0;6.5023,-2.3949,0;2.366,-7.25,0;1.366,-7.25,0;-1.5,-5.116,0;-1.5,-6.116,0;2.366,-8.25,0;1.366,-8.25,0;.5,-3.75,0;1.5,-3.75,0;-.5,-1.75,0;1,-1.25,0;7.0089,-.8971,0;1.5,-4.75,0;2.366,-9.25,0;2.299,-10.5,0;1.433,-10.5,0;-.25,-6.049,0;.567,-6,0;-.433,3.2604,0;4.4988,-3.4886,0;3.7609,.4229,0;-3.5,-6.4821,0;-.134,-10.116,0;-.433,-3,0;

Duplicates ChEBI193917_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193917_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193917_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193917_s0_p0.sdf

Formula	C₂₉H₃₇N₃O₁₀S
MW	619.69
InChIKey	HBODFLSOLXFTIF-SPFYBDKCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	81
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-3.82
logP	3.3403
PSA	265.04
MR	160.36
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-401.50758
PM7_Total_Energy_ev	-7751.30478
PM7_Electronic_Energy_ev	-78914.56004
PM7_Dipole_Debye	3.5353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.821
PM7_LUMO_Energy_ev	-0.466
PM7_COSMO_Area_square_ang	584.95
PM7_COSMO_Volue_cubic_ang	741.97
PM7_Electron_Affinity_ev	0.466
PM7_Ionization_Energy_ev	8.821
PM7_Energy_Gap_ev	8.355
PM7_Global_Hardness_ev	4.1775
PM7_Global_Softness_ev	0.23937761819269898
PM7_Chemical_Potential_ev	-4.6435
PM7_Electronigativity_ev	4.6435
PM7_Back_Donation_Energy_ev	-1.044375
PM7_Electrophilicity_ev	2.580741143028127
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R},2~{S})-1-[3,5-dihydroxy-4-[(~{E})-3-methylbut-1-enyl]phenyl]-2-hydroxy-2-(4-hydroxyphenyl)ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1cc(ccc1C(C(c2cc(c(c(c2)O)C=CC(C)C)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)O
Canonical_SMILES	O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@@H]([C@H](c1ccc(cc1)O)O)c1cc(O)c(c(c1)O)/C=C/C(C)C)CC[C@H](C(=O)O)N
InChI	1/C29H37N3O10S/c1-15(2)3-8-19-22(34)11-17(12-23(19)35)27(26(39)16-4-6-18(33)7-5-16)43-14-21(28(40)31-13-25(37)38)32-24(36)10-9-20(30)29(41)42/h3-8,11-12,15,20-21,26-27,33-35,39H,9-10,13-14,30H2,1-2H3,(H,31,40)(H,32,36)(H,37,38)(H,41,42)/f/h31-32,37,41H
InChI_3D	1S/C29H37N3O10S/c1-15(2)3-8-19-22(34)11-17(12-23(19)35)27(26(39)16-4-6-18(33)7-5-16)43-14-21(28(40)31-13-25(37)38)32-24(36)10-9-20(30)29(41)42/h3-8,11-12,15,20-21,26-27,33-35,39H,9-10,13-14,30H2,1-2H3,(H,31,40)(H,32,36)(H,37,38)(H,41,42)/b8-3+/t20-,21-,26+,27-/m1/s1
AuxInfo	1/1/N:19,20,14,1,2,3,4,13,23,21,5,6,22,24,27,8,9,10,7,29,28,11,12,15,17,25,26,16,18,30,31,32,37,38,39,33,35,40,42,34,36,41,43/E:(1,2)(4,5)(6,7)(11,12)(22,23)(34,35)(37,38)(41,42)/F:19,20,14,1,2,3,4,13,23,21,5,6,22,24,27,8,9,10,7,29,28,11,12,15,17,25,26,16,18,30,31,32,37,38,39,33,40,35,42,34,41,36,43/E:(1,2)(4,5)(6,7)(11,12)(22,23)(34,35)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s7;w13;;;;;;;s15;s17;s21;;s8;s9s25;s14s19s20;s16s24;s18s23;s29;s16s22;s15s28;d15;d16;d17;d18;s10;s11;s12;s17;s18;s25;s24s26;s1;s2;s3;s4;s5;s6;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s37;s38;s39;s40;s41;s42;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5013,-2.6153,0;2.5039,-.8802,0;4.0052,-1.7499,0;;2,-1.75,0;0,2.0104,0;3.5013,-2.6197,0;3.509,-.8757,0;5.0051,-1.7543,0;5.509,-.8905,0;1.866,-6.25,0;0,-4.75,0;-2.5,-5.616,0;.866,-9.25,0;6.5133,.1051,0;6.5045,-1.8949,0;1.866,-7.25,0;-1.5,-5.616,0;1.866,-8.25,0;1,-3.75,0;0,-1.75,0;1,-1.75,0;6.5089,-.8949,0;1,-4.75,0;1.866,-9.25,0;1.866,-10.25,0;-.5,-5.616,0;1,-5.75,0;2.7321,-5.75,0;-.5,-3.884,0;-3,-4.75,0;.366,-8.384,0;0,3.0104,0;3.9988,-3.4872,0;4.0103,-.0104,0;-3,-6.4821,0;.366,-10.116,0;0,-2.75,0;1,-2.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.2506,-3.048,0;2.2532,-.4476,0;5.2532,-2.1884,0;5.2609,-.4564,0;6.0134,.1073,0;7.0133,.1029,0;6.5155,.6051,0;7.0045,-1.8971,0;6.0045,-1.8927,0;6.5023,-2.3949,0;2.366,-7.25,0;1.366,-7.25,0;-1.5,-5.116,0;-1.5,-6.116,0;2.366,-8.25,0;1.366,-8.25,0;.5,-3.75,0;1.5,-3.75,0;-.5,-1.75,0;1,-1.25,0;7.0089,-.8971,0;1.5,-4.75,0;2.366,-9.25,0;2.299,-10.5,0;1.433,-10.5,0;-.25,-6.049,0;.567,-6,0;-.433,3.2604,0;4.4988,-3.4886,0;3.7609,.4229,0;-3.5,-6.4821,0;-.134,-10.116,0;-.433,-3,0;
Duplicates	ChEBI193917_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193917_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193917_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193917_s0_p0.sdf