CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185373_s0_p0 (100004)

Formula C₂₄H₃₅N₃O₁₂S

MW 589.61

InChIKey RZQHGPRGZNSTOU-VUPWMDOQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 40

Number_Rings 1

Number_Bonds 75

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 15

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -6.62

logP 0.5085

PSA 291.34

MR 141.834

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -531.7992

PM7_Total_Energy_ev -7701.67242

PM7_Electronic_Energy_ev -77697.12354

PM7_Dipole_Debye 3.96103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.426

PM7_LUMO_Energy_ev -0.201

PM7_COSMO_Area_square_ang 509.69

PM7_COSMO_Volue_cubic_ang 679.22

PM7_Electron_Affinity_ev 0.201

PM7_Ionization_Energy_ev 8.426

PM7_Energy_Gap_ev 8.225

PM7_Global_Hardness_ev 4.1125

PM7_Global_Softness_ev 0.24316109422492402

PM7_Chemical_Potential_ev -4.3135

PM7_Electronigativity_ev 4.3135

PM7_Back_Donation_Energy_ev -1.028125

PM7_Electrophilicity_ev 2.2621619756838904

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(2~{S})-3-[3-(carboxymethyl)-4,6-dihydroxy-2-methoxy-phenyl]-2-hydroxy-1,1-dimethyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1c(c(c(c(c1O)CC(C(C)(C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)OC)CC(=O)O)O

Canonical_SMILES COc1c(C[C@@H](C(SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)(C)C)O)c(O)cc(c1CC(=O)O)O

InChI 1/C24H35N3O12S/c1-24(2,17(30)6-11-15(28)8-16(29)12(7-19(32)33)21(11)39-3)40-10-14(22(36)26-9-20(34)35)27-18(31)5-4-13(25)23(37)38/h8,13-14,17,28-30H,4-7,9-10,25H2,1-3H3,(H,26,36)(H,27,31)(H,32,33)(H,34,35)(H,37,38)/f/h26-27,32,34,37H

InChI_3D 1S/C24H35N3O12S/c1-24(2,17(30)6-11-15(28)8-16(29)12(7-19(32)33)21(11)39-3)40-10-14(22(36)26-9-20(34)35)27-18(31)5-4-13(25)23(37)38/h8,13-14,17,28-30H,4-7,9-10,25H2,1-3H3,(H,26,36)(H,27,31)(H,32,33)(H,34,35)(H,37,38)/t13-,14-,17+/m1/s1

AuxInfo 1/1/N:12,13,14,19,17,16,15,1,18,20,3,2,22,21,5,4,23,7,9,10,6,8,11,24,25,26,27,34,33,38,28,30,35,31,36,29,32,37,39,40/E:(1,2)(32,33)(34,35)(37,38)/F:12,13,14,19,17,16,15,1,18,20,3,2,22,21,5,4,23,7,9,10,6,8,11,24,25,26,27,34,33,38,28,35,30,36,31,29,37,32,39,40/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;;;;;s2s9;s3;s7;s10;s17;;s8s20;s11s19;s16;s12s13s23;s22;s8s18;s7s21;d7;d8;d9;d10;d11;s4;s5;s9;s10;s11;s23;s6s14;s20s24;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s25;s25;s26;s27;s33;s34;s35;s36;s37;s38;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;6.6944,.3874,0;4.0948,-.1049,0;-3.2531,2.8707,0;2.3569,-2.0998,0;8.7994,2.7473,0;2.9725,3.8625,0;4.3375,3.4925,0;-.866,3.5104,0;-2.3856,2.3732,0;1.735,2.0001,0;7.5619,.8849,0;3.2244,-1.6023,0;8.4294,1.3823,0;4.4649,1.26,0;4.9623,.3925,0;9.2969,1.8798,0;2.6025,2.4976,0;3.47,2.995,0;10.1644,2.3772,0;4.0919,-1.1049,0;5.8298,.89,0;6.6914,-.6126,0;3.2303,.3976,0;-3.2561,3.8707,0;1.4923,-1.5972,0;9.302,3.6118,0;-1.7328,-.0038,0;1.7328,-.0038,0;-4.1177,2.3681,0;2.3539,-3.0998,0;7.7994,2.7502,0;2.1051,3.3651,0;0,3.0104,0;3.9674,2.1275,0;0,-.5,0;3.4063,4.1112,0;2.5388,3.6138,0;2.7238,4.2963,0;4.5862,3.0587,0;4.0888,3.9262,0;4.7712,3.7412,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-2.6343,1.9395,0;-2.1369,2.807,0;1.4863,2.4339,0;1.9837,1.5664,0;7.3131,1.3186,0;7.8106,.4511,0;2.9757,-1.1686,0;3.4731,-2.0361,0;8.1806,1.8161,0;8.6781,.9486,0;4.0311,1.0113,0;4.8986,1.5088,0;5.211,-.0412,0;9.5456,1.446,0;2.8512,2.0638,0;10.1658,2.8772,0;10.5966,2.1259,0;4.5241,-1.3562,0;5.8313,1.39,0;-1.7321,-.5038,0;2.1662,.2456,0;-4.5514,2.6168,0;1.9202,-3.3485,0;7.5507,3.184,0;1.6051,3.3666,0;

Duplicates ChEBI185373_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185373_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185373_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185373_s0_p0.sdf

Formula	C₂₄H₃₅N₃O₁₂S
MW	589.61
InChIKey	RZQHGPRGZNSTOU-VUPWMDOQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	40
Number_Rings	1
Number_Bonds	75
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	15
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-6.62
logP	0.5085
PSA	291.34
MR	141.834
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-531.7992
PM7_Total_Energy_ev	-7701.67242
PM7_Electronic_Energy_ev	-77697.12354
PM7_Dipole_Debye	3.96103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.426
PM7_LUMO_Energy_ev	-0.201
PM7_COSMO_Area_square_ang	509.69
PM7_COSMO_Volue_cubic_ang	679.22
PM7_Electron_Affinity_ev	0.201
PM7_Ionization_Energy_ev	8.426
PM7_Energy_Gap_ev	8.225
PM7_Global_Hardness_ev	4.1125
PM7_Global_Softness_ev	0.24316109422492402
PM7_Chemical_Potential_ev	-4.3135
PM7_Electronigativity_ev	4.3135
PM7_Back_Donation_Energy_ev	-1.028125
PM7_Electrophilicity_ev	2.2621619756838904
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(2~{S})-3-[3-(carboxymethyl)-4,6-dihydroxy-2-methoxy-phenyl]-2-hydroxy-1,1-dimethyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1c(c(c(c(c1O)CC(C(C)(C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)OC)CC(=O)O)O
Canonical_SMILES	COc1c(C[C@@H](C(SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)(C)C)O)c(O)cc(c1CC(=O)O)O
InChI	1/C24H35N3O12S/c1-24(2,17(30)6-11-15(28)8-16(29)12(7-19(32)33)21(11)39-3)40-10-14(22(36)26-9-20(34)35)27-18(31)5-4-13(25)23(37)38/h8,13-14,17,28-30H,4-7,9-10,25H2,1-3H3,(H,26,36)(H,27,31)(H,32,33)(H,34,35)(H,37,38)/f/h26-27,32,34,37H
InChI_3D	1S/C24H35N3O12S/c1-24(2,17(30)6-11-15(28)8-16(29)12(7-19(32)33)21(11)39-3)40-10-14(22(36)26-9-20(34)35)27-18(31)5-4-13(25)23(37)38/h8,13-14,17,28-30H,4-7,9-10,25H2,1-3H3,(H,26,36)(H,27,31)(H,32,33)(H,34,35)(H,37,38)/t13-,14-,17+/m1/s1
AuxInfo	1/1/N:12,13,14,19,17,16,15,1,18,20,3,2,22,21,5,4,23,7,9,10,6,8,11,24,25,26,27,34,33,38,28,30,35,31,36,29,32,37,39,40/E:(1,2)(32,33)(34,35)(37,38)/F:12,13,14,19,17,16,15,1,18,20,3,2,22,21,5,4,23,7,9,10,6,8,11,24,25,26,27,34,33,38,28,35,30,36,31,29,37,32,39,40/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;;;;;s2s9;s3;s7;s10;s17;;s8s20;s11s19;s16;s12s13s23;s22;s8s18;s7s21;d7;d8;d9;d10;d11;s4;s5;s9;s10;s11;s23;s6s14;s20s24;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s25;s25;s26;s27;s33;s34;s35;s36;s37;s38;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;6.6944,.3874,0;4.0948,-.1049,0;-3.2531,2.8707,0;2.3569,-2.0998,0;8.7994,2.7473,0;2.9725,3.8625,0;4.3375,3.4925,0;-.866,3.5104,0;-2.3856,2.3732,0;1.735,2.0001,0;7.5619,.8849,0;3.2244,-1.6023,0;8.4294,1.3823,0;4.4649,1.26,0;4.9623,.3925,0;9.2969,1.8798,0;2.6025,2.4976,0;3.47,2.995,0;10.1644,2.3772,0;4.0919,-1.1049,0;5.8298,.89,0;6.6914,-.6126,0;3.2303,.3976,0;-3.2561,3.8707,0;1.4923,-1.5972,0;9.302,3.6118,0;-1.7328,-.0038,0;1.7328,-.0038,0;-4.1177,2.3681,0;2.3539,-3.0998,0;7.7994,2.7502,0;2.1051,3.3651,0;0,3.0104,0;3.9674,2.1275,0;0,-.5,0;3.4063,4.1112,0;2.5388,3.6138,0;2.7238,4.2963,0;4.5862,3.0587,0;4.0888,3.9262,0;4.7712,3.7412,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-2.6343,1.9395,0;-2.1369,2.807,0;1.4863,2.4339,0;1.9837,1.5664,0;7.3131,1.3186,0;7.8106,.4511,0;2.9757,-1.1686,0;3.4731,-2.0361,0;8.1806,1.8161,0;8.6781,.9486,0;4.0311,1.0113,0;4.8986,1.5088,0;5.211,-.0412,0;9.5456,1.446,0;2.8512,2.0638,0;10.1658,2.8772,0;10.5966,2.1259,0;4.5241,-1.3562,0;5.8313,1.39,0;-1.7321,-.5038,0;2.1662,.2456,0;-4.5514,2.6168,0;1.9202,-3.3485,0;7.5507,3.184,0;1.6051,3.3666,0;
Duplicates	ChEBI185373_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185373_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185373_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185373_s0_p0.sdf