CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184146_s0_p0 (98872)

Formula C₂₆H₃₃N₃O₇S

MW 531.62

InChIKey ZAUNDIWOHLSQHC-SEIVEJHQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP -2.55

logP 2.6

PSA 204.35

MR 139.276

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.59675

PM7_Total_Energy_ev -6442.52451

PM7_Electronic_Energy_ev -61420.94452

PM7_Dipole_Debye 3.74151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.63

PM7_LUMO_Energy_ev -0.184

PM7_COSMO_Area_square_ang 505.55

PM7_COSMO_Volue_cubic_ang 649.67

PM7_Electron_Affinity_ev 0.184

PM7_Ionization_Energy_ev 8.63

PM7_Energy_Gap_ev 8.446

PM7_Global_Hardness_ev 4.223

PM7_Global_Softness_ev 0.23679848448969926

PM7_Chemical_Potential_ev -4.407

PM7_Electronigativity_ev 4.407

PM7_Back_Donation_Energy_ev -1.05575

PM7_Electrophilicity_ev 2.2995085247454417

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{S})-1-(hydroxymethyl)-1,3-diphenyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1ccc(cc1)CCC(c2ccccc2)(CO)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

Canonical_SMILES OC[C@@](c1ccccc1)(CCc1ccccc1)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N

InChI 1/C26H33N3O7S/c27-20(25(35)36)11-12-22(31)29-21(24(34)28-15-23(32)33)16-37-26(17-30,19-9-5-2-6-10-19)14-13-18-7-3-1-4-8-18/h1-10,20-21,30H,11-17,27H2,(H,28,34)(H,29,31)(H,32,33)(H,35,36)/f/h28-29,32,35H

InChI_3D 1S/C26H33N3O7S/c27-20(25(35)36)11-12-22(31)29-21(24(34)28-15-23(32)33)16-37-26(17-30,19-9-5-2-6-10-19)14-13-18-7-3-1-4-8-18/h1-10,20-21,30H,11-17,27H2,(H,28,34)(H,29,31)(H,32,33)(H,35,36)/t20-,21-,26-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,21,18,17,20,19,23,22,11,12,25,24,13,15,14,16,26,27,28,29,36,30,32,34,31,33,35,37/E:(3,4)(5,6)(7,8)(9,10)(32,33)(35,36)/F:1,2,3,4,5,6,7,8,9,10,21,18,17,20,19,23,22,11,12,25,24,13,15,14,16,26,27,28,29,36,30,34,32,31,35,33,37/E:(3,4)(5,6)(7,8)(9,10)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s11;s13;s15;s17;s18;;;s14s23;s16s21;s12s20s22;s25;s14s19;s13s24;d13;d14;d15;d16;s15;s16;s22;s23s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s27;s28;s29;s34;s35;s36;/rC:;3.7604,5.0104,0;-.8675,.4975,0;.8675,.4975,0;3.2629,4.1429,0;3.2629,5.8779,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,4.1429,0;2.2577,5.8779,0;0,2.0104,0;1.75,5.0104,0;-3.866,3.5104,0;-3,6.0104,0;-3.866,8.5104,0;-3.866,-.4896,0;0,3.0104,0;-3.866,2.5104,0;-3.866,7.5104,0;0,4.0104,0;-3.866,1.5104,0;0,6.0104,0;-2,5.0104,0;-3,5.0104,0;-3.866,.5104,0;0,5.0104,0;-2.866,.5104,0;-3.866,6.5104,0;-3,4.0104,0;-4.7321,4.0104,0;-2.134,6.5104,0;-3,9.0104,0;-3,-.9896,0;-4.7321,9.0104,0;-4.7321,-.9896,0;0,7.0104,0;-1,5.0104,0;0,-.5,0;4.2604,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,3.7103,0;3.5135,6.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,3.7092,0;2.009,6.3116,0;-.5,3.0104,0;.5,3.0104,0;-4.366,2.5104,0;-3.366,2.5104,0;-3.366,7.5104,0;-4.366,7.5104,0;-.5,4.0104,0;.5,4.0104,0;-4.366,1.5104,0;-3.366,1.5104,0;-.5,6.0104,0;.5,6.0104,0;-2,5.5104,0;-2,4.5104,0;-3.5,5.0104,0;-4.366,.5104,0;-2.616,.0774,0;-2.616,.9434,0;-4.299,6.2604,0;-2.567,3.7604,0;-4.7321,9.5104,0;-4.7321,-1.4896,0;-.433,7.2604,0;

Duplicates ChEBI184146_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184146_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184146_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184146_s0_p0.sdf

Formula	C₂₆H₃₃N₃O₇S
MW	531.62
InChIKey	ZAUNDIWOHLSQHC-SEIVEJHQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	-2.55
logP	2.6
PSA	204.35
MR	139.276
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.59675
PM7_Total_Energy_ev	-6442.52451
PM7_Electronic_Energy_ev	-61420.94452
PM7_Dipole_Debye	3.74151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.63
PM7_LUMO_Energy_ev	-0.184
PM7_COSMO_Area_square_ang	505.55
PM7_COSMO_Volue_cubic_ang	649.67
PM7_Electron_Affinity_ev	0.184
PM7_Ionization_Energy_ev	8.63
PM7_Energy_Gap_ev	8.446
PM7_Global_Hardness_ev	4.223
PM7_Global_Softness_ev	0.23679848448969926
PM7_Chemical_Potential_ev	-4.407
PM7_Electronigativity_ev	4.407
PM7_Back_Donation_Energy_ev	-1.05575
PM7_Electrophilicity_ev	2.2995085247454417
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{S})-1-(hydroxymethyl)-1,3-diphenyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc(cc1)CCC(c2ccccc2)(CO)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical_SMILES	OC[C@@](c1ccccc1)(CCc1ccccc1)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N
InChI	1/C26H33N3O7S/c27-20(25(35)36)11-12-22(31)29-21(24(34)28-15-23(32)33)16-37-26(17-30,19-9-5-2-6-10-19)14-13-18-7-3-1-4-8-18/h1-10,20-21,30H,11-17,27H2,(H,28,34)(H,29,31)(H,32,33)(H,35,36)/f/h28-29,32,35H
InChI_3D	1S/C26H33N3O7S/c27-20(25(35)36)11-12-22(31)29-21(24(34)28-15-23(32)33)16-37-26(17-30,19-9-5-2-6-10-19)14-13-18-7-3-1-4-8-18/h1-10,20-21,30H,11-17,27H2,(H,28,34)(H,29,31)(H,32,33)(H,35,36)/t20-,21-,26-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,21,18,17,20,19,23,22,11,12,25,24,13,15,14,16,26,27,28,29,36,30,32,34,31,33,35,37/E:(3,4)(5,6)(7,8)(9,10)(32,33)(35,36)/F:1,2,3,4,5,6,7,8,9,10,21,18,17,20,19,23,22,11,12,25,24,13,15,14,16,26,27,28,29,36,30,34,32,31,35,33,37/E:(3,4)(5,6)(7,8)(9,10)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s11;s13;s15;s17;s18;;;s14s23;s16s21;s12s20s22;s25;s14s19;s13s24;d13;d14;d15;d16;s15;s16;s22;s23s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s27;s28;s29;s34;s35;s36;/rC:;3.7604,5.0104,0;-.8675,.4975,0;.8675,.4975,0;3.2629,4.1429,0;3.2629,5.8779,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,4.1429,0;2.2577,5.8779,0;0,2.0104,0;1.75,5.0104,0;-3.866,3.5104,0;-3,6.0104,0;-3.866,8.5104,0;-3.866,-.4896,0;0,3.0104,0;-3.866,2.5104,0;-3.866,7.5104,0;0,4.0104,0;-3.866,1.5104,0;0,6.0104,0;-2,5.0104,0;-3,5.0104,0;-3.866,.5104,0;0,5.0104,0;-2.866,.5104,0;-3.866,6.5104,0;-3,4.0104,0;-4.7321,4.0104,0;-2.134,6.5104,0;-3,9.0104,0;-3,-.9896,0;-4.7321,9.0104,0;-4.7321,-.9896,0;0,7.0104,0;-1,5.0104,0;0,-.5,0;4.2604,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,3.7103,0;3.5135,6.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,3.7092,0;2.009,6.3116,0;-.5,3.0104,0;.5,3.0104,0;-4.366,2.5104,0;-3.366,2.5104,0;-3.366,7.5104,0;-4.366,7.5104,0;-.5,4.0104,0;.5,4.0104,0;-4.366,1.5104,0;-3.366,1.5104,0;-.5,6.0104,0;.5,6.0104,0;-2,5.5104,0;-2,4.5104,0;-3.5,5.0104,0;-4.366,.5104,0;-2.616,.0774,0;-2.616,.9434,0;-4.299,6.2604,0;-2.567,3.7604,0;-4.7321,9.5104,0;-4.7321,-1.4896,0;-.433,7.2604,0;
Duplicates	ChEBI184146_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184146_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184146_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184146_s0_p0.sdf