CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180798_s0_p0 (96584)

Formula C₂₂H₂₉N₃O₁₂S

MW 559.54

InChIKey HMXBQEPJKPTEIO-LIGFKLOVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -5.29

logP 0.1264

PSA 258.34

MR 129.346

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -445.43521

PM7_Total_Energy_ev -7371.88594

PM7_Electronic_Energy_ev -71233.43239

PM7_Dipole_Debye 7.07082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -0.579

PM7_COSMO_Area_square_ang 468.62

PM7_COSMO_Volue_cubic_ang 631.67

PM7_Electron_Affinity_ev 0.579

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 8.38

PM7_Global_Hardness_ev 4.19

PM7_Global_Softness_ev 0.2386634844868735

PM7_Chemical_Potential_ev -4.769

PM7_Electronigativity_ev 4.769

PM7_Back_Donation_Energy_ev -1.0475

PM7_Electrophilicity_ev 2.714004892601432

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

SMILES c1c(c(c(c2c1OCO2)OC)OC)C(C(C=O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

Canonical_SMILES O=C[C@@H]([C@H](c1cc2OCOc2c(c1OC)OC)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)O

InChI 1/C22H29N3O12S/c1-34-17-10(5-14-18(19(17)35-2)37-9-36-14)20(13(27)7-26)38-8-12(21(31)24-6-16(29)30)25-15(28)4-3-11(23)22(32)33/h5,7,11-13,20,27H,3-4,6,8-9,23H2,1-2H3,(H,24,31)(H,25,28)(H,29,30)(H,32,33)/f/h24-25,29,32H

InChI_3D 1S/C22H29N3O12S/c1-34-17-10(5-14-18(19(17)35-2)37-9-36-14)20(13(27)7-26)38-8-12(21(31)24-6-16(29)30)25-15(28)4-3-11(23)22(32)33/h5,7,11-13,20,27H,3-4,6,8-9,23H2,1-2H3,(H,24,31)(H,25,28)(H,29,30)(H,32,33)/t11-,12-,13+,20+/m1/s1

AuxInfo 1/1/N:13,14,17,15,1,16,7,18,12,2,22,21,20,3,8,10,5,4,6,19,9,11,23,24,25,26,35,27,29,33,28,30,34,36,37,31,32,38/E:(29,30)(32,33)/F:13,14,17,15,1,16,7,18,12,2,22,21,20,3,8,10,5,4,6,19,9,11,23,24,25,26,35,27,33,29,28,34,30,36,37,31,32,38/rA:67cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;;;;;;;s8;s10;s15;;s2;s7s19;s9s18;s11s17;s22;s9s16;s8s21;d7;d8;d9;d10;d11;s3s12;s4s12;s10;s11;s20;s5s13;s6s14;s18s19;s1;s7;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s25;s33;s34;s35;/rC:.868,.5079,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;-2.6024,1.4924,0;2.357,3.1049,0;-.2425,3.5974,0;-1.9804,5.5923,0;5.4569,2.48,0;3.2858,-.5036,0;-.8639,-2.507,0;1.7328,-3.7542,0;3.2245,2.6075,0;-1.1129,5.0949,0;4.092,2.11,0;.1275,2.2324,0;-.8675,.4975,0;-1.735,.995,0;.625,3.0999,0;4.9594,1.6125,0;5.8269,1.115,0;-.2454,4.5974,0;1.4924,2.6024,0;-3.467,.9899,0;2.3541,4.1049,0;-1.1071,3.0949,0;-2.845,5.0898,0;6.4569,2.4829,0;2.6938,.311,0;2.6938,-1.3184,0;-1.9833,6.5923,0;4.9544,3.3446,0;-2.2324,.1275,0;-.8653,-1.507,0;.867,-3.2537,0;-.37,1.365,0;.868,1.0079,0;-2.6039,1.9924,0;3.6573,-.169,0;3.6574,-.8382,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;1.983,-3.3213,0;1.4825,-4.1871,0;2.1656,-4.0044,0;2.9757,2.1737,0;3.4732,3.0412,0;-1.3616,4.6611,0;-.8642,5.5286,0;4.3407,2.5437,0;3.8432,1.6763,0;-.3063,2.4812,0;.5612,1.9837,0;-1.1162,.0637,0;-1.4862,1.4287,0;.8737,3.5336,0;4.7107,1.1788,0;6.2592,1.3663,0;5.8284,.615,0;.1869,4.8486,0;1.4939,2.1024,0;-2.417,6.8411,0;5.2031,3.7783,0;-2.7324,.126,0;

Duplicates ChEBI180798_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180798_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180798_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180798_s0_p0.sdf

Formula	C₂₂H₂₉N₃O₁₂S
MW	559.54
InChIKey	HMXBQEPJKPTEIO-LIGFKLOVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-5.29
logP	0.1264
PSA	258.34
MR	129.346
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-445.43521
PM7_Total_Energy_ev	-7371.88594
PM7_Electronic_Energy_ev	-71233.43239
PM7_Dipole_Debye	7.07082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-0.579
PM7_COSMO_Area_square_ang	468.62
PM7_COSMO_Volue_cubic_ang	631.67
PM7_Electron_Affinity_ev	0.579
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	8.38
PM7_Global_Hardness_ev	4.19
PM7_Global_Softness_ev	0.2386634844868735
PM7_Chemical_Potential_ev	-4.769
PM7_Electronigativity_ev	4.769
PM7_Back_Donation_Energy_ev	-1.0475
PM7_Electrophilicity_ev	2.714004892601432
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{S},2~{S})-1-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-hydroxy-3-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1c(c(c(c2c1OCO2)OC)OC)C(C(C=O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical_SMILES	O=C[C@@H]([C@H](c1cc2OCOc2c(c1OC)OC)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)O
InChI	1/C22H29N3O12S/c1-34-17-10(5-14-18(19(17)35-2)37-9-36-14)20(13(27)7-26)38-8-12(21(31)24-6-16(29)30)25-15(28)4-3-11(23)22(32)33/h5,7,11-13,20,27H,3-4,6,8-9,23H2,1-2H3,(H,24,31)(H,25,28)(H,29,30)(H,32,33)/f/h24-25,29,32H
InChI_3D	1S/C22H29N3O12S/c1-34-17-10(5-14-18(19(17)35-2)37-9-36-14)20(13(27)7-26)38-8-12(21(31)24-6-16(29)30)25-15(28)4-3-11(23)22(32)33/h5,7,11-13,20,27H,3-4,6,8-9,23H2,1-2H3,(H,24,31)(H,25,28)(H,29,30)(H,32,33)/t11-,12-,13+,20+/m1/s1
AuxInfo	1/1/N:13,14,17,15,1,16,7,18,12,2,22,21,20,3,8,10,5,4,6,19,9,11,23,24,25,26,35,27,29,33,28,30,34,36,37,31,32,38/E:(29,30)(32,33)/F:13,14,17,15,1,16,7,18,12,2,22,21,20,3,8,10,5,4,6,19,9,11,23,24,25,26,35,27,33,29,28,34,30,36,37,31,32,38/rA:67cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;;;;;;;s8;s10;s15;;s2;s7s19;s9s18;s11s17;s22;s9s16;s8s21;d7;d8;d9;d10;d11;s3s12;s4s12;s10;s11;s20;s5s13;s6s14;s18s19;s1;s7;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s25;s33;s34;s35;/rC:.868,.5079,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;-2.6024,1.4924,0;2.357,3.1049,0;-.2425,3.5974,0;-1.9804,5.5923,0;5.4569,2.48,0;3.2858,-.5036,0;-.8639,-2.507,0;1.7328,-3.7542,0;3.2245,2.6075,0;-1.1129,5.0949,0;4.092,2.11,0;.1275,2.2324,0;-.8675,.4975,0;-1.735,.995,0;.625,3.0999,0;4.9594,1.6125,0;5.8269,1.115,0;-.2454,4.5974,0;1.4924,2.6024,0;-3.467,.9899,0;2.3541,4.1049,0;-1.1071,3.0949,0;-2.845,5.0898,0;6.4569,2.4829,0;2.6938,.311,0;2.6938,-1.3184,0;-1.9833,6.5923,0;4.9544,3.3446,0;-2.2324,.1275,0;-.8653,-1.507,0;.867,-3.2537,0;-.37,1.365,0;.868,1.0079,0;-2.6039,1.9924,0;3.6573,-.169,0;3.6574,-.8382,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;1.983,-3.3213,0;1.4825,-4.1871,0;2.1656,-4.0044,0;2.9757,2.1737,0;3.4732,3.0412,0;-1.3616,4.6611,0;-.8642,5.5286,0;4.3407,2.5437,0;3.8432,1.6763,0;-.3063,2.4812,0;.5612,1.9837,0;-1.1162,.0637,0;-1.4862,1.4287,0;.8737,3.5336,0;4.7107,1.1788,0;6.2592,1.3663,0;5.8284,.615,0;.1869,4.8486,0;1.4939,2.1024,0;-2.417,6.8411,0;5.2031,3.7783,0;-2.7324,.126,0;
Duplicates	ChEBI180798_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180798_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180798_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180798_s0_p0.sdf