CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183944_s0_p0 (98690)

Formula C₂₉H₄₂N₈O₄S

MW 598.76

InChIKey WCSPDMCSKYUFBX-RNCJFFKGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 85

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 12

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -1.12

logP 3.5194

PSA 246.11

MR 164.118

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.73029

PM7_Total_Energy_ev -6977.89994

PM7_Electronic_Energy_ev -74739.63622

PM7_Dipole_Debye 6.69798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.217

PM7_LUMO_Energy_ev -0.079

PM7_COSMO_Area_square_ang 580.79

PM7_COSMO_Volue_cubic_ang 760.54

PM7_Electron_Affinity_ev 0.079

PM7_Ionization_Energy_ev 8.217

PM7_Energy_Gap_ev 8.138

PM7_Global_Hardness_ev 4.069

PM7_Global_Softness_ev 0.2457606291472106

PM7_Chemical_Potential_ev -4.148

PM7_Electronigativity_ev 4.148

PM7_Back_Donation_Energy_ev -1.01725

PM7_Electrophilicity_ev 2.114266896043254

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]-2-[[(2~{R})-2-[[(2~{S})-2-amino-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-guanidino-pentanamide

SMILES c1ccc(cc1)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCSC)NC(=O)C(Cc2ccccc2)N

Canonical_SMILES CSCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)N

InChI 1/C29H42N8O4S/c1-42-16-14-23(35-26(39)21(30)17-19-9-4-2-5-10-19)28(41)36-22(13-8-15-34-29(32)33)27(40)37-24(25(31)38)18-20-11-6-3-7-12-20/h2-7,9-12,21-24H,8,13-18,30H2,1H3,(H2,31,38)(H,35,39)(H,36,41)(H,37,40)(H4,32,33,34)/f/h35-37H,31-33H2

InChI_3D 1S/C29H42N8O4S/c1-42-16-14-23(35-26(39)21(30)17-19-9-4-2-5-10-19)28(41)36-22(13-8-15-34-29(32)33)27(40)37-24(25(31)38)18-20-11-6-3-7-12-20/h2-7,9-12,21-24H,8,13-18,30H2,1H3,(H2,31,38)(H,35,39)(H,36,41)(H,37,40)(H4,32,33,34)/t21-,22-,23+,24-/m0/s1

AuxInfo 1/1/N:18,2,1,5,6,3,4,21,9,10,7,8,22,23,24,25,20,19,12,11,27,28,29,26,13,14,15,16,17,34,31,32,33,30,37,36,35,38,39,40,41,42/E:(4,5)(6,7)(9,10)(11,12)(32,33)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s11;s12;;s21;;s21;s23;s13s19;s14s20;s15s22;s16s23;d17s24;s13;s17;s17;s27;s15s26;s16s28;s14s29;d13;d14;d15;d16;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;/rC:;.866,15.5208,0;-.8675,.4975,0;.8675,.4975,0;-.0015,15.0233,0;1.7335,15.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,14.0181,0;1.7335,14.0181,0;0,2.0104,0;.866,13.5104,0;-1,4.0104,0;.866,10.5104,0;.866,5.5104,0;0,8.0104,0;5.366,7.3764,0;-4,9.0104,0;0,3.0104,0;.866,12.5104,0;2.866,6.5104,0;1.866,6.5104,0;-1,9.0104,0;3.866,6.5104,0;-2,9.0104,0;0,4.0104,0;.866,11.5104,0;.866,6.5104,0;0,9.0104,0;4.866,6.5104,0;-1.5,4.8764,0;4.866,8.2425,0;6.366,7.3764,0;1.866,11.5104,0;0,5.0104,0;.866,7.5104,0;0,10.0104,0;-1.5,3.1444,0;1.732,10.0104,0;1.732,5.0104,0;-.866,7.5104,0;-3,9.0104,0;0,-.5,0;.866,16.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-.4341,15.2739,0;2.1662,15.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4352,13.7694,0;2.1673,13.7694,0;-4,8.5104,0;-4,9.5104,0;-4.5,9.0104,0;.5,3.0104,0;-.5,3.0104,0;.366,12.5104,0;1.366,12.5104,0;2.866,6.0104,0;2.866,7.0104,0;1.866,7.0104,0;1.866,6.0104,0;-1,9.5104,0;-1,8.5104,0;3.866,6.0104,0;3.866,7.0104,0;-2,8.5104,0;-2,9.5104,0;.5,4.0104,0;.366,11.5104,0;.366,6.5104,0;.5,9.0104,0;-1.25,5.3094,0;-2,4.8764,0;4.366,8.2425,0;5.116,8.6755,0;6.616,7.8094,0;6.616,6.9434,0;2.116,11.0774,0;2.116,11.9434,0;-.433,5.2604,0;1.299,7.7604,0;-.433,10.2604,0;

Duplicates ChEBI183944_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183944_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183944_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183944_s0_p0.sdf

Formula	C₂₉H₄₂N₈O₄S
MW	598.76
InChIKey	WCSPDMCSKYUFBX-RNCJFFKGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	85
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	12
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-1.12
logP	3.5194
PSA	246.11
MR	164.118
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.73029
PM7_Total_Energy_ev	-6977.89994
PM7_Electronic_Energy_ev	-74739.63622
PM7_Dipole_Debye	6.69798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.217
PM7_LUMO_Energy_ev	-0.079
PM7_COSMO_Area_square_ang	580.79
PM7_COSMO_Volue_cubic_ang	760.54
PM7_Electron_Affinity_ev	0.079
PM7_Ionization_Energy_ev	8.217
PM7_Energy_Gap_ev	8.138
PM7_Global_Hardness_ev	4.069
PM7_Global_Softness_ev	0.2457606291472106
PM7_Chemical_Potential_ev	-4.148
PM7_Electronigativity_ev	4.148
PM7_Back_Donation_Energy_ev	-1.01725
PM7_Electrophilicity_ev	2.114266896043254
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]-2-[[(2~{R})-2-[[(2~{S})-2-amino-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-guanidino-pentanamide
SMILES	c1ccc(cc1)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCSC)NC(=O)C(Cc2ccccc2)N
Canonical_SMILES	CSCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)N
InChI	1/C29H42N8O4S/c1-42-16-14-23(35-26(39)21(30)17-19-9-4-2-5-10-19)28(41)36-22(13-8-15-34-29(32)33)27(40)37-24(25(31)38)18-20-11-6-3-7-12-20/h2-7,9-12,21-24H,8,13-18,30H2,1H3,(H2,31,38)(H,35,39)(H,36,41)(H,37,40)(H4,32,33,34)/f/h35-37H,31-33H2
InChI_3D	1S/C29H42N8O4S/c1-42-16-14-23(35-26(39)21(30)17-19-9-4-2-5-10-19)28(41)36-22(13-8-15-34-29(32)33)27(40)37-24(25(31)38)18-20-11-6-3-7-12-20/h2-7,9-12,21-24H,8,13-18,30H2,1H3,(H2,31,38)(H,35,39)(H,36,41)(H,37,40)(H4,32,33,34)/t21-,22-,23+,24-/m0/s1
AuxInfo	1/1/N:18,2,1,5,6,3,4,21,9,10,7,8,22,23,24,25,20,19,12,11,27,28,29,26,13,14,15,16,17,34,31,32,33,30,37,36,35,38,39,40,41,42/E:(4,5)(6,7)(9,10)(11,12)(32,33)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s11;s12;;s21;;s21;s23;s13s19;s14s20;s15s22;s16s23;d17s24;s13;s17;s17;s27;s15s26;s16s28;s14s29;d13;d14;d15;d16;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;/rC:;.866,15.5208,0;-.8675,.4975,0;.8675,.4975,0;-.0015,15.0233,0;1.7335,15.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,14.0181,0;1.7335,14.0181,0;0,2.0104,0;.866,13.5104,0;-1,4.0104,0;.866,10.5104,0;.866,5.5104,0;0,8.0104,0;5.366,7.3764,0;-4,9.0104,0;0,3.0104,0;.866,12.5104,0;2.866,6.5104,0;1.866,6.5104,0;-1,9.0104,0;3.866,6.5104,0;-2,9.0104,0;0,4.0104,0;.866,11.5104,0;.866,6.5104,0;0,9.0104,0;4.866,6.5104,0;-1.5,4.8764,0;4.866,8.2425,0;6.366,7.3764,0;1.866,11.5104,0;0,5.0104,0;.866,7.5104,0;0,10.0104,0;-1.5,3.1444,0;1.732,10.0104,0;1.732,5.0104,0;-.866,7.5104,0;-3,9.0104,0;0,-.5,0;.866,16.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-.4341,15.2739,0;2.1662,15.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4352,13.7694,0;2.1673,13.7694,0;-4,8.5104,0;-4,9.5104,0;-4.5,9.0104,0;.5,3.0104,0;-.5,3.0104,0;.366,12.5104,0;1.366,12.5104,0;2.866,6.0104,0;2.866,7.0104,0;1.866,7.0104,0;1.866,6.0104,0;-1,9.5104,0;-1,8.5104,0;3.866,6.0104,0;3.866,7.0104,0;-2,8.5104,0;-2,9.5104,0;.5,4.0104,0;.366,11.5104,0;.366,6.5104,0;.5,9.0104,0;-1.25,5.3094,0;-2,4.8764,0;4.366,8.2425,0;5.116,8.6755,0;6.616,7.8094,0;6.616,6.9434,0;2.116,11.0774,0;2.116,11.9434,0;-.433,5.2604,0;1.299,7.7604,0;-.433,10.2604,0;
Duplicates	ChEBI183944_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183944_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183944_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183944_s0_p0.sdf