CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6618_s0_p7 (2948)

Formula C₂₇H₃₅N₅O₇S

MW 573.66

InChIKey YFGBQHOOROIVKG-VQABPRIWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 77

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 12

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -0.38

logP 0.3912

PSA 226.87

MR 150.551

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.06285

PM7_Total_Energy_ev -6964.04414

PM7_Electronic_Energy_ev -72649.6509

PM7_Dipole_Debye 16.26811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.079

PM7_LUMO_Energy_ev -0.957

PM7_COSMO_Area_square_ang 517.08

PM7_COSMO_Volue_cubic_ang 683.48

PM7_Electron_Affinity_ev 0.957

PM7_Ionization_Energy_ev 8.079

PM7_Energy_Gap_ev 7.122

PM7_Global_Hardness_ev 3.561

PM7_Global_Softness_ev 0.2808199943836001

PM7_Chemical_Potential_ev -4.518

PM7_Electronigativity_ev 4.518

PM7_Back_Donation_Energy_ev -0.89025

PM7_Electrophilicity_ev 2.866094355518113

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[2-[[2-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoate

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)[O-])CCSC)NC(=O)CNC(=O)CNC(=O)C(Cc2ccc(cc2)O)[NH3+]

Canonical_SMILES CSCC[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)[NH3+]

InChI 1/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/f/h28-32H

InChI_3D 1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/p+1/t20-,21-,22-/m0/s1

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,8,9,23,24,20,19,21,22,10,11,12,25,27,26,13,14,15,16,17,28,29,30,31,32,38,33,34,35,36,37,39,40/E:(3,4)(5,6)(7,8)(9,10)(38,39)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;s10;s11;s13;s14;;s23;s15s20;s16s19;s17s23;s25;s13s22;s15s21;s14s26;s16s27;d13;d14;d15;d16;d17;s12;s17;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s29;s30;s31;s32;s38;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.6325,9.106,0;-8.3675,9.106,0;-6.6325,10.1112,0;-8.3675,10.1112,0;0,2.0104,0;-7.5,8.6085,0;-7.5,10.6189,0;-4,5.7425,0;-1.5,4.8764,0;-6.5,6.6085,0;1,4.0104,0;2.5,5.8764,0;6.5,4.8764,0;0,3.0104,0;-7.5,7.6085,0;-5,5.7425,0;-2.5,4.8764,0;3.5,4.8764,0;4.5,4.8764,0;-7.5,6.6085,0;0,4.0104,0;2.5,4.8764,0;-7.5,5.6085,0;-3.5,4.8764,0;-6,5.7425,0;-1,4.0104,0;1.5,4.8764,0;-3.5,6.6085,0;-1,5.7425,0;-6,7.4745,0;1.5,3.1444,0;1.634,6.3764,0;-7.5,11.6189,0;3.366,6.3764,0;5.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.1999,8.8553,0;-8.8001,8.8553,0;-6.1988,10.3599,0;-8.8012,10.3599,0;6.5,4.3764,0;6.5,5.3764,0;7,4.8764,0;-.5,3.0104,0;.5,3.0104,0;-8,7.6085,0;-7,7.6085,0;-5,6.2425,0;-5,5.2425,0;-2.5,5.3764,0;-2.5,4.3764,0;3.5,5.3764,0;3.5,4.3764,0;4.5,4.3764,0;4.5,5.3764,0;-8,6.6085,0;0,4.5104,0;2.5,4.3764,0;-8,5.6085,0;-7,5.6085,0;-3.75,4.4434,0;-6.25,5.3094,0;-1.25,3.5774,0;1.25,5.3094,0;-7.067,11.8689,0;-7.5,5.1085,0;

Duplicates ChEBI6618_s0_p7;ChEBI189868

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6618_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6618_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6618_s0_p7.sdf

Formula	C₂₇H₃₅N₅O₇S
MW	573.66
InChIKey	YFGBQHOOROIVKG-VQABPRIWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	77
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	12
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-0.38
logP	0.3912
PSA	226.87
MR	150.551
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.06285
PM7_Total_Energy_ev	-6964.04414
PM7_Electronic_Energy_ev	-72649.6509
PM7_Dipole_Debye	16.26811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.079
PM7_LUMO_Energy_ev	-0.957
PM7_COSMO_Area_square_ang	517.08
PM7_COSMO_Volue_cubic_ang	683.48
PM7_Electron_Affinity_ev	0.957
PM7_Ionization_Energy_ev	8.079
PM7_Energy_Gap_ev	7.122
PM7_Global_Hardness_ev	3.561
PM7_Global_Softness_ev	0.2808199943836001
PM7_Chemical_Potential_ev	-4.518
PM7_Electronigativity_ev	4.518
PM7_Back_Donation_Energy_ev	-0.89025
PM7_Electrophilicity_ev	2.866094355518113
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[2-[[2-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoate
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)[O-])CCSC)NC(=O)CNC(=O)CNC(=O)C(Cc2ccc(cc2)O)[NH3+]
Canonical_SMILES	CSCC[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)[NH3+]
InChI	1/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/f/h28-32H
InChI_3D	1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/p+1/t20-,21-,22-/m0/s1
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,8,9,23,24,20,19,21,22,10,11,12,25,27,26,13,14,15,16,17,28,29,30,31,32,38,33,34,35,36,37,39,40/E:(3,4)(5,6)(7,8)(9,10)(38,39)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;s10;s11;s13;s14;;s23;s15s20;s16s19;s17s23;s25;s13s22;s15s21;s14s26;s16s27;d13;d14;d15;d16;d17;s12;s17;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s29;s30;s31;s32;s38;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.6325,9.106,0;-8.3675,9.106,0;-6.6325,10.1112,0;-8.3675,10.1112,0;0,2.0104,0;-7.5,8.6085,0;-7.5,10.6189,0;-4,5.7425,0;-1.5,4.8764,0;-6.5,6.6085,0;1,4.0104,0;2.5,5.8764,0;6.5,4.8764,0;0,3.0104,0;-7.5,7.6085,0;-5,5.7425,0;-2.5,4.8764,0;3.5,4.8764,0;4.5,4.8764,0;-7.5,6.6085,0;0,4.0104,0;2.5,4.8764,0;-7.5,5.6085,0;-3.5,4.8764,0;-6,5.7425,0;-1,4.0104,0;1.5,4.8764,0;-3.5,6.6085,0;-1,5.7425,0;-6,7.4745,0;1.5,3.1444,0;1.634,6.3764,0;-7.5,11.6189,0;3.366,6.3764,0;5.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.1999,8.8553,0;-8.8001,8.8553,0;-6.1988,10.3599,0;-8.8012,10.3599,0;6.5,4.3764,0;6.5,5.3764,0;7,4.8764,0;-.5,3.0104,0;.5,3.0104,0;-8,7.6085,0;-7,7.6085,0;-5,6.2425,0;-5,5.2425,0;-2.5,5.3764,0;-2.5,4.3764,0;3.5,5.3764,0;3.5,4.3764,0;4.5,4.3764,0;4.5,5.3764,0;-8,6.6085,0;0,4.5104,0;2.5,4.3764,0;-8,5.6085,0;-7,5.6085,0;-3.75,4.4434,0;-6.25,5.3094,0;-1.25,3.5774,0;1.25,5.3094,0;-7.067,11.8689,0;-7.5,5.1085,0;
Duplicates	ChEBI6618_s0_p7;ChEBI189868
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6618_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6618_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6618_s0_p7.sdf