CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184923_s0_p7 (99611)

Formula C₂₉H₃₆N₃O₁₀S

MW 618.68

InChIKey YBJHUZXWQHRPKG-XEZJFPSENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 82

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.82

logP 1.7077

PSA 266.66

MR 162.41

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -442.71708

PM7_Total_Energy_ev -7739.60014

PM7_Electronic_Energy_ev -76656.92791

PM7_Dipole_Debye 28.77267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.698

PM7_LUMO_Energy_ev 0.184

PM7_COSMO_Area_square_ang 580.28

PM7_COSMO_Volue_cubic_ang 725.73

PM7_Electron_Affinity_ev -0.184

PM7_Ionization_Energy_ev 5.698

PM7_Energy_Gap_ev 5.882

PM7_Global_Hardness_ev 2.941

PM7_Global_Softness_ev 0.34002040122407345

PM7_Chemical_Potential_ev -2.757

PM7_Electronigativity_ev 2.757

PM7_Back_Donation_Energy_ev -0.73525

PM7_Electrophilicity_ev 1.2922558653519212

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-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-pentanoate

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-])[NH3+])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)[NH3+]

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)/p-1/fC29H36N3O10S/h30-32H/q-1

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)/p+1/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:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;s30;/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;-2.9979,-5.0222,0;-2.1209,-7.5183,0;-2.9759,-10.0221,0;-2.0111,-2.0178,0;1.8791,-7.5007,0;.8835,-8.5051,0;-3.0023,-4.0222,0;-2.9803,-9.0221,0;-3.0067,-3.0222,0;-1.1253,-6.5139,0;.8703,-5.5051,0;-2.1253,-6.5183,0;-3.0111,-2.0222,0;.8791,-7.5051,0;.8747,-6.5051,0;-3.0155,-1.0222,0;-2.9847,-8.0221,0;-2.1297,-5.5184,0;-3.8617,-5.526,0;-1.2526,-8.0145,0;-2.1077,-10.5183,0;-1.5073,-2.8816,0;0,3.0104,0;2.6032,-4.4988,0;-.8735,-4.5103,0;-3.8397,-10.5259,0;-1.5149,-1.1496,0;-.1297,-5.5095,0;-.1253,-6.5095,0;-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;1.8769,-7.0007,0;1.8813,-8.0007,0;2.3791,-7.4985,0;1.3835,-8.5029,0;.3835,-8.5073,0;.8857,-9.0051,0;-3.5023,-4.0244,0;-2.5023,-4.02,0;-2.4803,-9.0199,0;-3.4803,-9.0243,0;-3.5067,-3.0244,0;-2.5067,-3.02,0;-1.1231,-7.0139,0;-1.1275,-6.0139,0;1.3703,-5.5029,0;-2.6253,-6.5205,0;-3.5111,-2.0244,0;.3791,-7.5073,0;1.3747,-6.5029,0;-2.5155,-1.02,0;-3.5155,-1.0244,0;-3.4188,-7.774,0;-1.6978,-5.2664,0;-.433,3.2604,0;2.6046,-4.9988,0;-1.3069,-4.2609,0;-.3816,-5.0776,0;-3.0177,-.5222,0;

Duplicates ChEBI184923_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184923_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184923_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184923_s0_p7.sdf

Formula	C₂₉H₃₆N₃O₁₀S
MW	618.68
InChIKey	YBJHUZXWQHRPKG-XEZJFPSENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	82
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.82
logP	1.7077
PSA	266.66
MR	162.41
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-442.71708
PM7_Total_Energy_ev	-7739.60014
PM7_Electronic_Energy_ev	-76656.92791
PM7_Dipole_Debye	28.77267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.698
PM7_LUMO_Energy_ev	0.184
PM7_COSMO_Area_square_ang	580.28
PM7_COSMO_Volue_cubic_ang	725.73
PM7_Electron_Affinity_ev	-0.184
PM7_Ionization_Energy_ev	5.698
PM7_Energy_Gap_ev	5.882
PM7_Global_Hardness_ev	2.941
PM7_Global_Softness_ev	0.34002040122407345
PM7_Chemical_Potential_ev	-2.757
PM7_Electronigativity_ev	2.757
PM7_Back_Donation_Energy_ev	-0.73525
PM7_Electrophilicity_ev	1.2922558653519212
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-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-pentanoate
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-])[NH3+])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)[NH3+]
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)/p-1/fC29H36N3O10S/h30-32H/q-1
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)/p+1/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:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;s30;/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;-2.9979,-5.0222,0;-2.1209,-7.5183,0;-2.9759,-10.0221,0;-2.0111,-2.0178,0;1.8791,-7.5007,0;.8835,-8.5051,0;-3.0023,-4.0222,0;-2.9803,-9.0221,0;-3.0067,-3.0222,0;-1.1253,-6.5139,0;.8703,-5.5051,0;-2.1253,-6.5183,0;-3.0111,-2.0222,0;.8791,-7.5051,0;.8747,-6.5051,0;-3.0155,-1.0222,0;-2.9847,-8.0221,0;-2.1297,-5.5184,0;-3.8617,-5.526,0;-1.2526,-8.0145,0;-2.1077,-10.5183,0;-1.5073,-2.8816,0;0,3.0104,0;2.6032,-4.4988,0;-.8735,-4.5103,0;-3.8397,-10.5259,0;-1.5149,-1.1496,0;-.1297,-5.5095,0;-.1253,-6.5095,0;-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;1.8769,-7.0007,0;1.8813,-8.0007,0;2.3791,-7.4985,0;1.3835,-8.5029,0;.3835,-8.5073,0;.8857,-9.0051,0;-3.5023,-4.0244,0;-2.5023,-4.02,0;-2.4803,-9.0199,0;-3.4803,-9.0243,0;-3.5067,-3.0244,0;-2.5067,-3.02,0;-1.1231,-7.0139,0;-1.1275,-6.0139,0;1.3703,-5.5029,0;-2.6253,-6.5205,0;-3.5111,-2.0244,0;.3791,-7.5073,0;1.3747,-6.5029,0;-2.5155,-1.02,0;-3.5155,-1.0244,0;-3.4188,-7.774,0;-1.6978,-5.2664,0;-.433,3.2604,0;2.6046,-4.9988,0;-1.3069,-4.2609,0;-.3816,-5.0776,0;-3.0177,-.5222,0;
Duplicates	ChEBI184923_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184923_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184923_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184923_s0_p7.sdf