CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177676 (93937)

Formula C₃₁H₄₈N₄O₇S

MW 620.8

InChIKey UZQBKCWYZBHBOW-JFCGNQDTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 93

Rotat_Bonds 20

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.66

logP 3.3656

PSA 171.6

MR 169.876

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.07937

PM7_Total_Energy_ev -7446.43431

PM7_Electronic_Energy_ev -84138.23558

PM7_Dipole_Debye 4.95452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.624

PM7_LUMO_Energy_ev -0.048

PM7_COSMO_Area_square_ang 582.64

PM7_COSMO_Volue_cubic_ang 786.21

PM7_Electron_Affinity_ev 0.048

PM7_Ionization_Energy_ev 8.624

PM7_Energy_Gap_ev 8.576

PM7_Global_Hardness_ev 4.288

PM7_Global_Softness_ev 0.2332089552238806

PM7_Chemical_Potential_ev -4.336

PM7_Electronigativity_ev 4.336

PM7_Back_Donation_Energy_ev -1.072

PM7_Electrophilicity_ev 2.192268656716418

OPENEYE_Name isopropyl (2~{R},3~{S})-4-cyclohexyl-2-hydroxy-3-[[(2~{R})-3-methylsulfanyl-2-[[(2~{S})-2-(morpholine-4-carbonylamino)-3-phenyl-propanoyl]amino]propanoyl]amino]butanoate

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(CC2CCCCC2)C(C(=O)OC(C)C)O)CSC)NC(=O)N3CCOCC3

Canonical_SMILES CSC[C@@H](C(=O)N[C@H]([C@H](C(=O)OC(C)C)O)CC1CCCCC1)NC(=O)[C@@H](NC(=O)N1CCOCC1)Cc1ccccc1

InChI 1/C31H48N4O7S/c1-21(2)42-30(39)27(36)24(18-22-10-6-4-7-11-22)32-29(38)26(20-43-3)33-28(37)25(19-23-12-8-5-9-13-23)34-31(40)35-14-16-41-17-15-35/h5,8-9,12-13,21-22,24-27,36H,4,6-7,10-11,14-20H2,1-3H3,(H,32,38)(H,33,37)(H,34,40)/f/h32-34H

InChI_3D 1S/C31H48N4O7S/c1-21(2)42-30(39)27(36)24(18-22-10-6-4-7-11-22)32-29(38)26(20-43-3)33-28(37)25(19-23-12-8-5-9-13-23)34-31(40)35-14-16-41-17-15-35/h5,8-9,12-13,21-22,24-27,36H,4,6-7,10-11,14-20H2,1-3H3,(H,32,38)(H,33,37)(H,34,40)/t24-,25-,26-,27+/m0/s1

AuxInfo 1/1/N:21,22,23,11,1,12,13,2,3,14,15,4,5,16,17,18,19,25,24,26,31,20,6,30,27,28,29,7,8,9,10,34,33,35,32,41,36,37,38,39,40,42,43/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s12;s13;;;s16;s17;s14s15;;;;s6;s20;;s7s24;s8s26;s9;s25s29;s21s22;s10s16s17;s7s28;s8s30;s10s27;d7;d8;d9;d10;s18s19;s29;s9s31;s23s26;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s33;s34;s35;s41;/rC:.0015,-7.0079,0;-.866,-6.5104,0;.869,-6.5104,0;-.866,-5.5052,0;.869,-5.5052,0;.0015,-4.9975,0;-.9985,-2.9975,0;-3.4985,-2.1315,0;-4.9985,-4.9975,0;.8675,-1.4975,0;-6.2938,1.29,0;-6.6367,.3506,0;-5.3098,1.4685,0;-5.9891,-.4182,0;-4.6622,.6997,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-4.9985,-.2475,0;-4.8645,-6.4975,0;-6.8645,-6.4975,0;-2.4985,.8685,0;.0015,-3.9975,0;-4.9985,-1.9975,0;-2.4985,-1.1315,0;.0015,-2.9975,0;-2.4985,-2.1315,0;-4.9985,-3.9975,0;-4.9985,-2.9975,0;-5.8645,-6.4975,0;.8675,-.4975,0;-1.4985,-2.1315,0;-3.9985,-2.9975,0;.0015,-1.9975,0;-1.4985,-3.8635,0;-3.9985,-1.2655,0;-4.1325,-5.4975,0;1.7335,-1.9975,0;.8675,1.5129,0;-5.9985,-3.9975,0;-5.8645,-5.4975,0;-2.4985,-.1315,0;.0015,-7.5079,0;-1.2987,-6.761,0;1.3016,-6.761,0;-1.2998,-5.2565,0;1.3027,-5.2565,0;-6.2953,1.79,0;-6.7863,1.3763,0;-7.0697,.6006,0;-6.9577,-.0327,0;-4.8776,1.7197,0;-5.4827,1.9376,0;-6.4221,-.6682,0;-5.819,-.8883,0;-4.2277,.4523,0;-4.3423,1.084,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-4.5058,-.3324,0;-4.8645,-6.9975,0;-4.8645,-5.9975,0;-4.3645,-6.4975,0;-6.8645,-5.9975,0;-6.8645,-6.9975,0;-7.3645,-6.4975,0;-2.9985,.8685,0;-1.9985,.8685,0;-2.4985,1.3685,0;-.4985,-3.9975,0;.5015,-3.9975,0;-4.4985,-1.9975,0;-5.4985,-1.9975,0;-1.9985,-1.1315,0;-2.9985,-1.1315,0;.5015,-2.9975,0;-2.4985,-2.6315,0;-4.4985,-3.9975,0;-5.4985,-2.9975,0;-5.8645,-6.9975,0;-1.2485,-1.6985,0;-3.7485,-3.4305,0;-.4315,-1.7475,0;-6.2485,-4.4305,0;

Duplicates ChEBI177676

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177676.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177676.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177676.sdf

Formula	C₃₁H₄₈N₄O₇S
MW	620.8
InChIKey	UZQBKCWYZBHBOW-JFCGNQDTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	93
Rotat_Bonds	20
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.66
logP	3.3656
PSA	171.6
MR	169.876
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.07937
PM7_Total_Energy_ev	-7446.43431
PM7_Electronic_Energy_ev	-84138.23558
PM7_Dipole_Debye	4.95452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.624
PM7_LUMO_Energy_ev	-0.048
PM7_COSMO_Area_square_ang	582.64
PM7_COSMO_Volue_cubic_ang	786.21
PM7_Electron_Affinity_ev	0.048
PM7_Ionization_Energy_ev	8.624
PM7_Energy_Gap_ev	8.576
PM7_Global_Hardness_ev	4.288
PM7_Global_Softness_ev	0.2332089552238806
PM7_Chemical_Potential_ev	-4.336
PM7_Electronigativity_ev	4.336
PM7_Back_Donation_Energy_ev	-1.072
PM7_Electrophilicity_ev	2.192268656716418
OPENEYE_Name	isopropyl (2~{R},3~{S})-4-cyclohexyl-2-hydroxy-3-[[(2~{R})-3-methylsulfanyl-2-[[(2~{S})-2-(morpholine-4-carbonylamino)-3-phenyl-propanoyl]amino]propanoyl]amino]butanoate
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(CC2CCCCC2)C(C(=O)OC(C)C)O)CSC)NC(=O)N3CCOCC3
Canonical_SMILES	CSC[C@@H](C(=O)N[C@H]([C@H](C(=O)OC(C)C)O)CC1CCCCC1)NC(=O)[C@@H](NC(=O)N1CCOCC1)Cc1ccccc1
InChI	1/C31H48N4O7S/c1-21(2)42-30(39)27(36)24(18-22-10-6-4-7-11-22)32-29(38)26(20-43-3)33-28(37)25(19-23-12-8-5-9-13-23)34-31(40)35-14-16-41-17-15-35/h5,8-9,12-13,21-22,24-27,36H,4,6-7,10-11,14-20H2,1-3H3,(H,32,38)(H,33,37)(H,34,40)/f/h32-34H
InChI_3D	1S/C31H48N4O7S/c1-21(2)42-30(39)27(36)24(18-22-10-6-4-7-11-22)32-29(38)26(20-43-3)33-28(37)25(19-23-12-8-5-9-13-23)34-31(40)35-14-16-41-17-15-35/h5,8-9,12-13,21-22,24-27,36H,4,6-7,10-11,14-20H2,1-3H3,(H,32,38)(H,33,37)(H,34,40)/t24-,25-,26-,27+/m0/s1
AuxInfo	1/1/N:21,22,23,11,1,12,13,2,3,14,15,4,5,16,17,18,19,25,24,26,31,20,6,30,27,28,29,7,8,9,10,34,33,35,32,41,36,37,38,39,40,42,43/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s12;s13;;;s16;s17;s14s15;;;;s6;s20;;s7s24;s8s26;s9;s25s29;s21s22;s10s16s17;s7s28;s8s30;s10s27;d7;d8;d9;d10;s18s19;s29;s9s31;s23s26;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s33;s34;s35;s41;/rC:.0015,-7.0079,0;-.866,-6.5104,0;.869,-6.5104,0;-.866,-5.5052,0;.869,-5.5052,0;.0015,-4.9975,0;-.9985,-2.9975,0;-3.4985,-2.1315,0;-4.9985,-4.9975,0;.8675,-1.4975,0;-6.2938,1.29,0;-6.6367,.3506,0;-5.3098,1.4685,0;-5.9891,-.4182,0;-4.6622,.6997,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-4.9985,-.2475,0;-4.8645,-6.4975,0;-6.8645,-6.4975,0;-2.4985,.8685,0;.0015,-3.9975,0;-4.9985,-1.9975,0;-2.4985,-1.1315,0;.0015,-2.9975,0;-2.4985,-2.1315,0;-4.9985,-3.9975,0;-4.9985,-2.9975,0;-5.8645,-6.4975,0;.8675,-.4975,0;-1.4985,-2.1315,0;-3.9985,-2.9975,0;.0015,-1.9975,0;-1.4985,-3.8635,0;-3.9985,-1.2655,0;-4.1325,-5.4975,0;1.7335,-1.9975,0;.8675,1.5129,0;-5.9985,-3.9975,0;-5.8645,-5.4975,0;-2.4985,-.1315,0;.0015,-7.5079,0;-1.2987,-6.761,0;1.3016,-6.761,0;-1.2998,-5.2565,0;1.3027,-5.2565,0;-6.2953,1.79,0;-6.7863,1.3763,0;-7.0697,.6006,0;-6.9577,-.0327,0;-4.8776,1.7197,0;-5.4827,1.9376,0;-6.4221,-.6682,0;-5.819,-.8883,0;-4.2277,.4523,0;-4.3423,1.084,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-4.5058,-.3324,0;-4.8645,-6.9975,0;-4.8645,-5.9975,0;-4.3645,-6.4975,0;-6.8645,-5.9975,0;-6.8645,-6.9975,0;-7.3645,-6.4975,0;-2.9985,.8685,0;-1.9985,.8685,0;-2.4985,1.3685,0;-.4985,-3.9975,0;.5015,-3.9975,0;-4.4985,-1.9975,0;-5.4985,-1.9975,0;-1.9985,-1.1315,0;-2.9985,-1.1315,0;.5015,-2.9975,0;-2.4985,-2.6315,0;-4.4985,-3.9975,0;-5.4985,-2.9975,0;-5.8645,-6.9975,0;-1.2485,-1.6985,0;-3.7485,-3.4305,0;-.4315,-1.7475,0;-6.2485,-4.4305,0;
Duplicates	ChEBI177676
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177676.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177676.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177676.sdf