CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184923_s0_p0 (99610)

Formula C₂₉H₃₇N₃O₁₀S

MW 619.69

InChIKey YBJHUZXWQHRPKG-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 -3.24

logP 3.1248

PSA 265.04

MR 161.152

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -397.74584

PM7_Total_Energy_ev -7751.25252

PM7_Electronic_Energy_ev -76716.03982

PM7_Dipole_Debye 8.32039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.4

PM7_LUMO_Energy_ev -0.824

PM7_COSMO_Area_square_ang 573.25

PM7_COSMO_Volue_cubic_ang 742.33

PM7_Electron_Affinity_ev 0.824

PM7_Ionization_Energy_ev 8.4

PM7_Energy_Gap_ev 7.576

PM7_Global_Hardness_ev 3.788

PM7_Global_Softness_ev 0.26399155227032733

PM7_Chemical_Potential_ev -4.612

PM7_Electronigativity_ev 4.612

PM7_Back_Donation_Energy_ev -0.947

PM7_Electrophilicity_ev 2.807621964097149

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{S})-1-[(~{S})-[2,6-dihydroxy-4-[(~{E})-2-(4-hydroxyphenyl)vinyl]phenyl]-hydroxy-methyl]-2-methyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1cc(ccc1C=Cc2cc(c(c(c2)O)C(C(C(C)C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)O)O

Canonical_SMILES O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@H]([C@H](c1c(O)cc(cc1O)/C=C/c1ccc(cc1)O)O)C(C)C)CC[C@H](C(=O)O)N

InChI 1/C29H37N3O10S/c1-15(2)27(43-14-20(28(40)31-13-24(37)38)32-23(36)10-9-19(30)29(41)42)26(39)25-21(34)11-17(12-22(25)35)4-3-16-5-7-18(33)8-6-16/h3-8,11-12,15,19-20,26-27,33-35,39H,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)27(43-14-20(28(40)31-13-24(37)38)32-23(36)10-9-19(30)29(41)42)26(39)25-21(34)11-17(12-22(25)35)4-3-16-5-7-18(33)8-6-16/h3-8,11-12,15,19-20,26-27,33-35,39H,9-10,13-14,30H2,1-2H3,(H,31,40)(H,32,36)(H,37,38)(H,41,42)/b4-3+/t19-,20-,26+,27+/m1/s1

AuxInfo 1/1/N:19,20,13,14,1,2,3,4,23,21,5,6,22,24,28,7,8,10,27,26,11,12,15,17,9,25,29,16,18,30,31,32,37,38,39,33,35,40,42,34,36,41,43/E:(1,2)(5,6)(7,8)(11,12)(21,22)(34,35)(37,38)(41,42)/F:19,20,13,14,1,2,3,4,23,21,5,6,22,24,28,7,8,10,27,26,11,12,15,17,9,25,29,16,18,30,31,32,37,38,39,33,40,35,42,34,41,36,43/E:(1,2)(5,6)(7,8)(11,12)(21,22)(34,35)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;;s3d4;s5d9;d6s9;s7;s8w13;;;;;;;s15;s17;s21;;s9;s16s24;s18s23;s19s20;s25s28;s27;s16s22;s15s26;d15;d16;d17;d18;s10;s11;s12;s17;s18;s25;s24s29;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;1.7314,-3.0013,0;-.0038,-3.0039,0;;.866,-2.5,0;.8659,-4.5052,0;0,2.0104,0;1.7357,-4.0013,0;-.0082,-4.009,0;0,-1,0;.866,-1.5,0;-2.9946,-5.7722,0;-2.1176,-8.2683,0;-2.9726,-10.7721,0;-4.0078,-2.7766,0;1.8824,-8.2507,0;.8868,-9.2551,0;-2.999,-4.7722,0;-2.977,-9.7721,0;-3.0034,-3.7722,0;-1.122,-7.2639,0;.8736,-6.2551,0;-2.122,-7.2683,0;-3.0078,-2.7722,0;.8824,-8.2551,0;.878,-7.2551,0;-3.0122,-1.7722,0;-2.9814,-8.7721,0;-2.1264,-6.2683,0;-3.8584,-6.276,0;-1.2493,-8.7645,0;-2.1044,-11.2683,0;-4.5116,-1.9128,0;0,3.0104,0;2.6032,-4.4988,0;-.8735,-4.5103,0;-3.8364,-11.2759,0;-4.504,-3.6448,0;-.1264,-6.2595,0;-.122,-7.2595,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.164,-2.7506,0;-.4364,-2.7532,0;-.433,-1.25,0;1.299,-1.25,0;1.8802,-7.7507,0;1.8846,-8.7507,0;2.3824,-8.2485,0;1.3868,-9.2529,0;.3868,-9.2573,0;.889,-9.7551,0;-3.499,-4.7744,0;-2.499,-4.77,0;-2.477,-9.7699,0;-3.477,-9.7743,0;-3.5034,-3.7744,0;-2.5034,-3.77,0;-1.1198,-7.7639,0;-1.1242,-6.7639,0;1.3736,-6.2529,0;-2.622,-7.2705,0;-2.5078,-2.77,0;.3824,-8.2573,0;1.378,-7.2529,0;-3.4463,-1.5241,0;-2.5803,-1.5203,0;-3.4155,-8.524,0;-1.6945,-6.0164,0;-.433,3.2604,0;2.6046,-4.9988,0;-1.3069,-4.2609,0;-3.8342,-11.7759,0;-5.004,-3.647,0;-.3783,-5.8276,0;

Duplicates ChEBI184923_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184923_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184923_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184923_s0_p0.sdf

Formula	C₂₉H₃₇N₃O₁₀S
MW	619.69
InChIKey	YBJHUZXWQHRPKG-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	-3.24
logP	3.1248
PSA	265.04
MR	161.152
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-397.74584
PM7_Total_Energy_ev	-7751.25252
PM7_Electronic_Energy_ev	-76716.03982
PM7_Dipole_Debye	8.32039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.4
PM7_LUMO_Energy_ev	-0.824
PM7_COSMO_Area_square_ang	573.25
PM7_COSMO_Volue_cubic_ang	742.33
PM7_Electron_Affinity_ev	0.824
PM7_Ionization_Energy_ev	8.4
PM7_Energy_Gap_ev	7.576
PM7_Global_Hardness_ev	3.788
PM7_Global_Softness_ev	0.26399155227032733
PM7_Chemical_Potential_ev	-4.612
PM7_Electronigativity_ev	4.612
PM7_Back_Donation_Energy_ev	-0.947
PM7_Electrophilicity_ev	2.807621964097149
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{S})-1-[(~{S})-[2,6-dihydroxy-4-[(~{E})-2-(4-hydroxyphenyl)vinyl]phenyl]-hydroxy-methyl]-2-methyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1cc(ccc1C=Cc2cc(c(c(c2)O)C(C(C(C)C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)O)O
Canonical_SMILES	O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@H]([C@H](c1c(O)cc(cc1O)/C=C/c1ccc(cc1)O)O)C(C)C)CC[C@H](C(=O)O)N
InChI	1/C29H37N3O10S/c1-15(2)27(43-14-20(28(40)31-13-24(37)38)32-23(36)10-9-19(30)29(41)42)26(39)25-21(34)11-17(12-22(25)35)4-3-16-5-7-18(33)8-6-16/h3-8,11-12,15,19-20,26-27,33-35,39H,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)27(43-14-20(28(40)31-13-24(37)38)32-23(36)10-9-19(30)29(41)42)26(39)25-21(34)11-17(12-22(25)35)4-3-16-5-7-18(33)8-6-16/h3-8,11-12,15,19-20,26-27,33-35,39H,9-10,13-14,30H2,1-2H3,(H,31,40)(H,32,36)(H,37,38)(H,41,42)/b4-3+/t19-,20-,26+,27+/m1/s1
AuxInfo	1/1/N:19,20,13,14,1,2,3,4,23,21,5,6,22,24,28,7,8,10,27,26,11,12,15,17,9,25,29,16,18,30,31,32,37,38,39,33,35,40,42,34,36,41,43/E:(1,2)(5,6)(7,8)(11,12)(21,22)(34,35)(37,38)(41,42)/F:19,20,13,14,1,2,3,4,23,21,5,6,22,24,28,7,8,10,27,26,11,12,15,17,9,25,29,16,18,30,31,32,37,38,39,33,40,35,42,34,41,36,43/E:(1,2)(5,6)(7,8)(11,12)(21,22)(34,35)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;;s3d4;s5d9;d6s9;s7;s8w13;;;;;;;s15;s17;s21;;s9;s16s24;s18s23;s19s20;s25s28;s27;s16s22;s15s26;d15;d16;d17;d18;s10;s11;s12;s17;s18;s25;s24s29;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;1.7314,-3.0013,0;-.0038,-3.0039,0;;.866,-2.5,0;.8659,-4.5052,0;0,2.0104,0;1.7357,-4.0013,0;-.0082,-4.009,0;0,-1,0;.866,-1.5,0;-2.9946,-5.7722,0;-2.1176,-8.2683,0;-2.9726,-10.7721,0;-4.0078,-2.7766,0;1.8824,-8.2507,0;.8868,-9.2551,0;-2.999,-4.7722,0;-2.977,-9.7721,0;-3.0034,-3.7722,0;-1.122,-7.2639,0;.8736,-6.2551,0;-2.122,-7.2683,0;-3.0078,-2.7722,0;.8824,-8.2551,0;.878,-7.2551,0;-3.0122,-1.7722,0;-2.9814,-8.7721,0;-2.1264,-6.2683,0;-3.8584,-6.276,0;-1.2493,-8.7645,0;-2.1044,-11.2683,0;-4.5116,-1.9128,0;0,3.0104,0;2.6032,-4.4988,0;-.8735,-4.5103,0;-3.8364,-11.2759,0;-4.504,-3.6448,0;-.1264,-6.2595,0;-.122,-7.2595,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.164,-2.7506,0;-.4364,-2.7532,0;-.433,-1.25,0;1.299,-1.25,0;1.8802,-7.7507,0;1.8846,-8.7507,0;2.3824,-8.2485,0;1.3868,-9.2529,0;.3868,-9.2573,0;.889,-9.7551,0;-3.499,-4.7744,0;-2.499,-4.77,0;-2.477,-9.7699,0;-3.477,-9.7743,0;-3.5034,-3.7744,0;-2.5034,-3.77,0;-1.1198,-7.7639,0;-1.1242,-6.7639,0;1.3736,-6.2529,0;-2.622,-7.2705,0;-2.5078,-2.77,0;.3824,-8.2573,0;1.378,-7.2529,0;-3.4463,-1.5241,0;-2.5803,-1.5203,0;-3.4155,-8.524,0;-1.6945,-6.0164,0;-.433,3.2604,0;2.6046,-4.9988,0;-1.3069,-4.2609,0;-3.8342,-11.7759,0;-5.004,-3.647,0;-.3783,-5.8276,0;
Duplicates	ChEBI184923_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184923_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184923_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184923_s0_p0.sdf