CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184900_s0_p0 (99586)

Formula C₂₄H₂₉N₃O₁₁S

MW 567.57

InChIKey BUCCZVGCDKLZPZ-UYEZDQCRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 39

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -5.37

logP 0.8856

PSA 260.86

MR 137.64

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -425.38999

PM7_Total_Energy_ev -7323.77684

PM7_Electronic_Energy_ev -70905.49607

PM7_Dipole_Debye 1.96126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.129

PM7_LUMO_Energy_ev -1.031

PM7_COSMO_Area_square_ang 493.62

PM7_COSMO_Volue_cubic_ang 655.38

PM7_Electron_Affinity_ev 1.031

PM7_Ionization_Energy_ev 9.129

PM7_Energy_Gap_ev 8.098

PM7_Global_Hardness_ev 4.049

PM7_Global_Softness_ev 0.24697456162015313

PM7_Chemical_Potential_ev -5.08

PM7_Electronigativity_ev 5.08

PM7_Back_Donation_Energy_ev -1.01225

PM7_Electrophilicity_ev 3.1867621634971597

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{S},2~{S})-2-hydroxy-1-(7-methoxy-2-oxo-chromen-6-yl)-3-oxo-butyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1c2c(cc(c1C(C(C(=O)C)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)OC)oc(=O)cc2

Canonical_SMILES COc1cc2oc(=O)ccc2cc1[C@@H]([C@H](C(=O)C)O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N

InChI 1/C24H29N3O11S/c1-11(28)21(33)22(13-7-12-3-6-20(32)38-16(12)8-17(13)37-2)39-10-15(23(34)26-9-19(30)31)27-18(29)5-4-14(25)24(35)36/h3,6-8,14-15,21-22,33H,4-5,9-10,25H2,1-2H3,(H,26,34)(H,27,29)(H,30,31)(H,35,36)/f/h26-27,30,35H

InChI_3D 1S/C24H29N3O11S/c1-11(28)21(33)22(13-7-12-3-6-20(32)38-16(12)8-17(13)37-2)39-10-15(23(34)26-9-19(30)31)27-18(29)5-4-14(25)24(35)36/h3,6-8,14-15,21-22,33H,4-5,9-10,25H2,1-2H3,(H,26,34)(H,27,29)(H,30,31)(H,35,36)/t14-,15-,21+,22+/m1/s1

AuxInfo 1/1/N:15,16,7,19,17,8,1,2,18,20,10,3,4,24,23,5,6,11,13,9,22,21,12,14,25,26,27,29,30,32,35,28,37,31,33,36,38,34,39/E:(30,31)(35,36)/F:15,16,7,19,17,8,1,2,18,20,10,3,4,24,23,5,6,11,13,9,22,21,12,14,25,26,27,29,30,35,32,28,37,31,36,33,38,34,39/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;;;;;s10;;s11;s13;s17;;s4;s10s21;s12s20;s14s19;s24;s12s18;s11s23;d9;d10;d11;d12;d13;d14;s5s9;s13;s14;s22;s6s16;s20s21;s1;s2;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s26;s27;s35;s36;s37;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-2.5959,-1.5038,0;2.1397,-3.961,0;-.2268,-3.5984,0;-1.956,-5.6009,0;2.7782,-7.0582,0;-2.5945,-2.5038,0;-.8705,2.5031,0;2.641,-4.8263,0;-1.0907,-5.0997,0;3.1422,-5.6916,0;.1372,-2.2319,0;-.8653,-.5013,0;-1.7306,-1.0025,0;.6385,-3.0972,0;3.6435,-6.5569,0;4.1447,-7.4222,0;-.2254,-4.5984,0;1.1397,-3.9625,0;4.3446,1.5014,0;-3.4627,-1.005,0;2.6384,-3.0943,0;-1.0936,-3.0997,0;-2.8228,-5.1022,0;1.9114,-6.5594,0;2.6052,1.5109,0;-1.9546,-6.6009,0;2.7796,-8.0582,0;-2.2319,-.1372,0;-.8675,1.5031,0;-.3641,-1.3666,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.0945,-2.503,0;-3.0945,-2.5045,0;-2.5937,-3.0038,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;3.0736,-4.5757,0;2.2083,-5.0769,0;-1.3413,-4.667,0;-.8401,-5.5323,0;3.5749,-5.441,0;2.7096,-5.9422,0;.5699,-1.9812,0;-.2955,-2.4825,0;-1.1159,-.0686,0;-1.48,-1.4352,0;1.0711,-2.8465,0;4.0761,-6.3063,0;4.6447,-7.4215,0;3.8953,-7.8556,0;.208,-4.8478,0;.8903,-4.3958,0;-2.3872,-6.8515,0;2.3469,-8.3088,0;-2.7319,-.1379,0;

Duplicates ChEBI184900_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184900_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184900_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184900_s0_p0.sdf

Formula	C₂₄H₂₉N₃O₁₁S
MW	567.57
InChIKey	BUCCZVGCDKLZPZ-UYEZDQCRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	39
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-5.37
logP	0.8856
PSA	260.86
MR	137.64
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-425.38999
PM7_Total_Energy_ev	-7323.77684
PM7_Electronic_Energy_ev	-70905.49607
PM7_Dipole_Debye	1.96126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.129
PM7_LUMO_Energy_ev	-1.031
PM7_COSMO_Area_square_ang	493.62
PM7_COSMO_Volue_cubic_ang	655.38
PM7_Electron_Affinity_ev	1.031
PM7_Ionization_Energy_ev	9.129
PM7_Energy_Gap_ev	8.098
PM7_Global_Hardness_ev	4.049
PM7_Global_Softness_ev	0.24697456162015313
PM7_Chemical_Potential_ev	-5.08
PM7_Electronigativity_ev	5.08
PM7_Back_Donation_Energy_ev	-1.01225
PM7_Electrophilicity_ev	3.1867621634971597
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{S},2~{S})-2-hydroxy-1-(7-methoxy-2-oxo-chromen-6-yl)-3-oxo-butyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1c2c(cc(c1C(C(C(=O)C)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)OC)oc(=O)cc2
Canonical_SMILES	COc1cc2oc(=O)ccc2cc1[C@@H]([C@H](C(=O)C)O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N
InChI	1/C24H29N3O11S/c1-11(28)21(33)22(13-7-12-3-6-20(32)38-16(12)8-17(13)37-2)39-10-15(23(34)26-9-19(30)31)27-18(29)5-4-14(25)24(35)36/h3,6-8,14-15,21-22,33H,4-5,9-10,25H2,1-2H3,(H,26,34)(H,27,29)(H,30,31)(H,35,36)/f/h26-27,30,35H
InChI_3D	1S/C24H29N3O11S/c1-11(28)21(33)22(13-7-12-3-6-20(32)38-16(12)8-17(13)37-2)39-10-15(23(34)26-9-19(30)31)27-18(29)5-4-14(25)24(35)36/h3,6-8,14-15,21-22,33H,4-5,9-10,25H2,1-2H3,(H,26,34)(H,27,29)(H,30,31)(H,35,36)/t14-,15-,21+,22+/m1/s1
AuxInfo	1/1/N:15,16,7,19,17,8,1,2,18,20,10,3,4,24,23,5,6,11,13,9,22,21,12,14,25,26,27,29,30,32,35,28,37,31,33,36,38,34,39/E:(30,31)(35,36)/F:15,16,7,19,17,8,1,2,18,20,10,3,4,24,23,5,6,11,13,9,22,21,12,14,25,26,27,29,30,35,32,28,37,31,36,33,38,34,39/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;;;;;s10;;s11;s13;s17;;s4;s10s21;s12s20;s14s19;s24;s12s18;s11s23;d9;d10;d11;d12;d13;d14;s5s9;s13;s14;s22;s6s16;s20s21;s1;s2;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s26;s27;s35;s36;s37;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-2.5959,-1.5038,0;2.1397,-3.961,0;-.2268,-3.5984,0;-1.956,-5.6009,0;2.7782,-7.0582,0;-2.5945,-2.5038,0;-.8705,2.5031,0;2.641,-4.8263,0;-1.0907,-5.0997,0;3.1422,-5.6916,0;.1372,-2.2319,0;-.8653,-.5013,0;-1.7306,-1.0025,0;.6385,-3.0972,0;3.6435,-6.5569,0;4.1447,-7.4222,0;-.2254,-4.5984,0;1.1397,-3.9625,0;4.3446,1.5014,0;-3.4627,-1.005,0;2.6384,-3.0943,0;-1.0936,-3.0997,0;-2.8228,-5.1022,0;1.9114,-6.5594,0;2.6052,1.5109,0;-1.9546,-6.6009,0;2.7796,-8.0582,0;-2.2319,-.1372,0;-.8675,1.5031,0;-.3641,-1.3666,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.0945,-2.503,0;-3.0945,-2.5045,0;-2.5937,-3.0038,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;3.0736,-4.5757,0;2.2083,-5.0769,0;-1.3413,-4.667,0;-.8401,-5.5323,0;3.5749,-5.441,0;2.7096,-5.9422,0;.5699,-1.9812,0;-.2955,-2.4825,0;-1.1159,-.0686,0;-1.48,-1.4352,0;1.0711,-2.8465,0;4.0761,-6.3063,0;4.6447,-7.4215,0;3.8953,-7.8556,0;.208,-4.8478,0;.8903,-4.3958,0;-2.3872,-6.8515,0;2.3469,-8.3088,0;-2.7319,-.1379,0;
Duplicates	ChEBI184900_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184900_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184900_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184900_s0_p0.sdf