CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6618_s0_p0 (2947)

Formula C₂₇H₃₅N₅O₇S

MW 573.66

InChIKey YFGBQHOOROIVKG-JOTYADQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 76

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 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -1.09

logP 1.8083

PSA 225.25

MR 149.293

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.47792

PM7_Total_Energy_ev -6965.39667

PM7_Electronic_Energy_ev -71333.79764

PM7_Dipole_Debye 2.74134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.5

PM7_LUMO_Energy_ev -0.073

PM7_COSMO_Area_square_ang 531.17

PM7_COSMO_Volue_cubic_ang 707.12

PM7_Electron_Affinity_ev 0.073

PM7_Ionization_Energy_ev 8.5

PM7_Energy_Gap_ev 8.427

PM7_Global_Hardness_ev 4.2135

PM7_Global_Softness_ev 0.23733238400379733

PM7_Chemical_Potential_ev -4.2865

PM7_Electronigativity_ev 4.2865

PM7_Back_Donation_Energy_ev -1.053375

PM7_Electrophilicity_ev 2.1803823721371782

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

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)O)CCSC)NC(=O)CNC(=O)CNC(=O)C(Cc2ccc(cc2)O)N

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

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/h29-32,38H

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)/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:18,1,2,3,4,5,6,7,8,9,23,24,20,19,21,22,10,11,12,25,27,26,13,14,15,16,17,28,29,30,31,32,38,33,34,35,36,39,37,40/E:(3,4)(5,6)(7,8)(9,10)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-9.9975,4.0089,0;-9.9975,5.7439,0;-11.0027,4.0089,0;-11.0027,5.7439,0;0,2.0104,0;-9.5,4.8764,0;-11.5104,4.8764,0;-4,5.7425,0;-1.5,4.8764,0;-6.5,4.8764,0;1,4.0104,0;2.5,5.8764,0;6.5,4.8764,0;0,3.0104,0;-8.5,4.8764,0;-5,5.7425,0;-2.5,4.8764,0;3.5,4.8764,0;4.5,4.8764,0;-7.5,4.8764,0;0,4.0104,0;2.5,4.8764,0;-7.5,3.8764,0;-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;-6,4.0104,0;1.5,3.1444,0;1.634,6.3764,0;-12.5104,4.8764,0;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;-9.7469,3.5763,0;-9.7469,6.1766,0;-11.2514,3.5752,0;-11.2514,6.1777,0;6.5,4.3764,0;6.5,5.3764,0;7,4.8764,0;-.5,3.0104,0;.5,3.0104,0;-8.5,5.3764,0;-8.5,4.3764,0;-5,5.2425,0;-5,6.2425,0;-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;-7.5,5.3764,0;0,4.5104,0;2.5,4.3764,0;-7.067,3.6264,0;-7.933,3.6264,0;-3.75,4.4434,0;-6.25,6.1755,0;-1.25,3.5774,0;1.25,5.3094,0;-12.7604,4.4434,0;3.366,6.8764,0;

Duplicates ChEBI6618_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6618_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6618_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6618_s0_p0.sdf

Formula	C₂₇H₃₅N₅O₇S
MW	573.66
InChIKey	YFGBQHOOROIVKG-JOTYADQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	76
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	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-1.09
logP	1.8083
PSA	225.25
MR	149.293
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.47792
PM7_Total_Energy_ev	-6965.39667
PM7_Electronic_Energy_ev	-71333.79764
PM7_Dipole_Debye	2.74134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.5
PM7_LUMO_Energy_ev	-0.073
PM7_COSMO_Area_square_ang	531.17
PM7_COSMO_Volue_cubic_ang	707.12
PM7_Electron_Affinity_ev	0.073
PM7_Ionization_Energy_ev	8.5
PM7_Energy_Gap_ev	8.427
PM7_Global_Hardness_ev	4.2135
PM7_Global_Softness_ev	0.23733238400379733
PM7_Chemical_Potential_ev	-4.2865
PM7_Electronigativity_ev	4.2865
PM7_Back_Donation_Energy_ev	-1.053375
PM7_Electrophilicity_ev	2.1803823721371782
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[2-[[2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoic acid
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)O)CCSC)NC(=O)CNC(=O)CNC(=O)C(Cc2ccc(cc2)O)N
Canonical_SMILES	CSCC[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)N
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/h29-32,38H
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)/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:18,1,2,3,4,5,6,7,8,9,23,24,20,19,21,22,10,11,12,25,27,26,13,14,15,16,17,28,29,30,31,32,38,33,34,35,36,39,37,40/E:(3,4)(5,6)(7,8)(9,10)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-9.9975,4.0089,0;-9.9975,5.7439,0;-11.0027,4.0089,0;-11.0027,5.7439,0;0,2.0104,0;-9.5,4.8764,0;-11.5104,4.8764,0;-4,5.7425,0;-1.5,4.8764,0;-6.5,4.8764,0;1,4.0104,0;2.5,5.8764,0;6.5,4.8764,0;0,3.0104,0;-8.5,4.8764,0;-5,5.7425,0;-2.5,4.8764,0;3.5,4.8764,0;4.5,4.8764,0;-7.5,4.8764,0;0,4.0104,0;2.5,4.8764,0;-7.5,3.8764,0;-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;-6,4.0104,0;1.5,3.1444,0;1.634,6.3764,0;-12.5104,4.8764,0;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;-9.7469,3.5763,0;-9.7469,6.1766,0;-11.2514,3.5752,0;-11.2514,6.1777,0;6.5,4.3764,0;6.5,5.3764,0;7,4.8764,0;-.5,3.0104,0;.5,3.0104,0;-8.5,5.3764,0;-8.5,4.3764,0;-5,5.2425,0;-5,6.2425,0;-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;-7.5,5.3764,0;0,4.5104,0;2.5,4.3764,0;-7.067,3.6264,0;-7.933,3.6264,0;-3.75,4.4434,0;-6.25,6.1755,0;-1.25,3.5774,0;1.25,5.3094,0;-12.7604,4.4434,0;3.366,6.8764,0;
Duplicates	ChEBI6618_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6618_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6618_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6618_s0_p0.sdf