CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187608_s0_p0 (102019)

Formula C₂₂H₃₁N₃O₁₂S

MW 561.56

InChIKey PNTIIBAMLNEWME-JDHFUPESNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 2

Number_Bonds 70

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -5.44

logP -0.0802

PSA 261.5

MR 130.308

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -468.30015

PM7_Total_Energy_ev -7399.34225

PM7_Electronic_Energy_ev -73575.96273

PM7_Dipole_Debye 5.19559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.777

PM7_LUMO_Energy_ev -0.273

PM7_COSMO_Area_square_ang 444.75

PM7_COSMO_Volue_cubic_ang 633.58

PM7_Electron_Affinity_ev 0.273

PM7_Ionization_Energy_ev 8.777

PM7_Energy_Gap_ev 8.504

PM7_Global_Hardness_ev 4.252

PM7_Global_Softness_ev 0.23518344308560676

PM7_Chemical_Potential_ev -4.525

PM7_Electronigativity_ev 4.525

PM7_Back_Donation_Energy_ev -1.063

PM7_Electrophilicity_ev 2.407763993414864

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

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

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

InChI 1/C22H31N3O12S/c1-34-18-10(5-13-19(20(18)35-2)37-9-36-13)17(30)14(7-26)38-8-12(21(31)24-6-16(28)29)25-15(27)4-3-11(23)22(32)33/h5,11-12,14,17,26,30H,3-4,6-9,23H2,1-2H3,(H,24,31)(H,25,27)(H,28,29)(H,32,33)/f/h24-25,28,32H

InChI_3D 1S/C22H31N3O12S/c1-34-18-10(5-13-19(20(18)35-2)37-9-36-13)17(30)14(7-26)38-8-12(21(31)24-6-16(28)29)25-15(27)4-3-11(23)22(32)33/h5,11-12,14,17,26,30H,3-4,6-9,23H2,1-2H3,(H,24,31)(H,25,27)(H,28,29)(H,32,33)/t11-,12-,14-,17+/m1/s1

AuxInfo 1/1/N:12,13,16,14,1,15,17,18,11,2,21,20,3,22,7,9,19,5,4,6,8,10,23,24,25,34,26,28,32,35,27,29,33,36,37,30,31,38/E:(28,29)(32,33)/F:12,13,16,14,1,15,17,18,11,2,21,20,3,22,7,9,19,5,4,6,8,10,23,24,25,34,26,32,28,35,27,33,29,36,37,30,31,38/rA:69cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;;;;;;s7;s9;s14;;;s2;s8s18;s10s16;s17s19;s21;s8s15;s7s20;d7;d8;d9;d10;s3s11;s4s11;s9;s10;s17;s19;s5s12;s6s13;s18s22;s1;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s25;s32;s33;s34;s35;/rC:.868,.5079,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;-.2476,5.3294,0;.625,3.0999,0;3.2245,2.6075,0;2.1123,7.4344,0;3.2858,-.5036,0;-.8639,-2.507,0;1.7328,-3.7542,0;.2499,6.1969,0;2.357,3.105,0;.7474,7.0644,0;-2.6024,1.4924,0;-.74,2.7299,0;-.8675,.4975,0;-.2425,3.5974,0;1.2449,7.9319,0;-1.735,.995,0;1.7423,8.7993,0;1.4895,3.6024,0;.255,4.4649,0;-1.2476,5.3265,0;.6279,2.0999,0;3.2274,1.6075,0;2.9769,7.9369,0;2.6938,.311,0;2.6938,-1.3184,0;4.089,3.11,0;2.1153,6.4344,0;-3.4699,1.9899,0;-1.365,-.37,0;-.8653,-1.507,0;.867,-3.2537,0;-1.2375,1.8624,0;.868,1.0079,0;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;-.1838,6.4456,0;.6837,5.9482,0;2.1083,2.6712,0;2.6057,3.5387,0;1.1811,6.8156,0;.3137,7.3131,0;-2.8512,1.0587,0;-2.3537,1.9262,0;-.3063,2.4812,0;-1.1737,2.9786,0;-.6187,.9312,0;-.6763,3.8461,0;.8111,8.1806,0;-1.9837,.5612,0;2.2423,8.8008,0;1.4911,9.2316,0;1.4881,4.1024,0;.755,4.4663,0;4.5228,2.8613,0;2.549,6.1857,0;-3.9022,1.7386,0;-1.865,-.3715,0;

Duplicates ChEBI187608_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187608_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187608_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187608_s0_p0.sdf

Formula	C₂₂H₃₁N₃O₁₂S
MW	561.56
InChIKey	PNTIIBAMLNEWME-JDHFUPESNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	2
Number_Bonds	70
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-5.44
logP	-0.0802
PSA	261.5
MR	130.308
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-468.30015
PM7_Total_Energy_ev	-7399.34225
PM7_Electronic_Energy_ev	-73575.96273
PM7_Dipole_Debye	5.19559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.777
PM7_LUMO_Energy_ev	-0.273
PM7_COSMO_Area_square_ang	444.75
PM7_COSMO_Volue_cubic_ang	633.58
PM7_Electron_Affinity_ev	0.273
PM7_Ionization_Energy_ev	8.777
PM7_Energy_Gap_ev	8.504
PM7_Global_Hardness_ev	4.252
PM7_Global_Softness_ev	0.23518344308560676
PM7_Chemical_Potential_ev	-4.525
PM7_Electronigativity_ev	4.525
PM7_Back_Donation_Energy_ev	-1.063
PM7_Electrophilicity_ev	2.407763993414864
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R},2~{S})-2-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-hydroxy-1-(hydroxymethyl)ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1c(c(c(c2c1OCO2)OC)OC)C(C(CO)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O
Canonical_SMILES	OC[C@H]([C@H](c1cc2OCOc2c(c1OC)OC)O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N
InChI	1/C22H31N3O12S/c1-34-18-10(5-13-19(20(18)35-2)37-9-36-13)17(30)14(7-26)38-8-12(21(31)24-6-16(28)29)25-15(27)4-3-11(23)22(32)33/h5,11-12,14,17,26,30H,3-4,6-9,23H2,1-2H3,(H,24,31)(H,25,27)(H,28,29)(H,32,33)/f/h24-25,28,32H
InChI_3D	1S/C22H31N3O12S/c1-34-18-10(5-13-19(20(18)35-2)37-9-36-13)17(30)14(7-26)38-8-12(21(31)24-6-16(28)29)25-15(27)4-3-11(23)22(32)33/h5,11-12,14,17,26,30H,3-4,6-9,23H2,1-2H3,(H,24,31)(H,25,27)(H,28,29)(H,32,33)/t11-,12-,14-,17+/m1/s1
AuxInfo	1/1/N:12,13,16,14,1,15,17,18,11,2,21,20,3,22,7,9,19,5,4,6,8,10,23,24,25,34,26,28,32,35,27,29,33,36,37,30,31,38/E:(28,29)(32,33)/F:12,13,16,14,1,15,17,18,11,2,21,20,3,22,7,9,19,5,4,6,8,10,23,24,25,34,26,32,28,35,27,33,29,36,37,30,31,38/rA:69cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;;;;;;s7;s9;s14;;;s2;s8s18;s10s16;s17s19;s21;s8s15;s7s20;d7;d8;d9;d10;s3s11;s4s11;s9;s10;s17;s19;s5s12;s6s13;s18s22;s1;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s25;s32;s33;s34;s35;/rC:.868,.5079,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;-.2476,5.3294,0;.625,3.0999,0;3.2245,2.6075,0;2.1123,7.4344,0;3.2858,-.5036,0;-.8639,-2.507,0;1.7328,-3.7542,0;.2499,6.1969,0;2.357,3.105,0;.7474,7.0644,0;-2.6024,1.4924,0;-.74,2.7299,0;-.8675,.4975,0;-.2425,3.5974,0;1.2449,7.9319,0;-1.735,.995,0;1.7423,8.7993,0;1.4895,3.6024,0;.255,4.4649,0;-1.2476,5.3265,0;.6279,2.0999,0;3.2274,1.6075,0;2.9769,7.9369,0;2.6938,.311,0;2.6938,-1.3184,0;4.089,3.11,0;2.1153,6.4344,0;-3.4699,1.9899,0;-1.365,-.37,0;-.8653,-1.507,0;.867,-3.2537,0;-1.2375,1.8624,0;.868,1.0079,0;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;-.1838,6.4456,0;.6837,5.9482,0;2.1083,2.6712,0;2.6057,3.5387,0;1.1811,6.8156,0;.3137,7.3131,0;-2.8512,1.0587,0;-2.3537,1.9262,0;-.3063,2.4812,0;-1.1737,2.9786,0;-.6187,.9312,0;-.6763,3.8461,0;.8111,8.1806,0;-1.9837,.5612,0;2.2423,8.8008,0;1.4911,9.2316,0;1.4881,4.1024,0;.755,4.4663,0;4.5228,2.8613,0;2.549,6.1857,0;-3.9022,1.7386,0;-1.865,-.3715,0;
Duplicates	ChEBI187608_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187608_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187608_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187608_s0_p0.sdf