CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31207 (9196)

Formula C₃₅H₄₆N₆O₈S

MW 710.84

InChIKey CAVZBWFUMSXZFB-NBWUPMOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 50

Number_Rings 3

Number_Bonds 98

Rotat_Bonds 25

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 14

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 2.02

logP 4.6679

PSA 247.11

MR 189.681

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -339.1912

PM7_Total_Energy_ev -8579.1254

PM7_Electronic_Energy_ev -104504.74298

PM7_Dipole_Debye 0.95321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.493

PM7_LUMO_Energy_ev -0.268

PM7_COSMO_Area_square_ang 600.97

PM7_COSMO_Volue_cubic_ang 869.79

PM7_Electron_Affinity_ev 0.268

PM7_Ionization_Energy_ev 8.493

PM7_Energy_Gap_ev 8.225

PM7_Global_Hardness_ev 4.1125

PM7_Global_Softness_ev 0.24316109422492402

PM7_Chemical_Potential_ev -4.3805

PM7_Electronigativity_ev 4.3805

PM7_Back_Donation_Energy_ev -1.028125

PM7_Electrophilicity_ev 2.3329824012158054

OPENEYE_Name (3~{S})-4-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2~{S})-2-[[(2~{S})-2-(1,1-dimethylpropoxycarbonylamino)-3-(1~{H}-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxo-butanoic acid

SMILES c1ccc(cc1)CC(C(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)OC(C)(C)CC

Canonical_SMILES CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(CC)(C)C

InChI 1/C35H46N6O8S/c1-5-35(2,3)49-34(48)41-27(18-22-20-37-24-14-10-9-13-23(22)24)32(46)38-25(15-16-50-4)31(45)40-28(19-29(42)43)33(47)39-26(30(36)44)17-21-11-7-6-8-12-21/h6-14,20,25-28,37H,5,15-19H2,1-4H3,(H2,36,44)(H,38,46)(H,39,47)(H,40,45)(H,41,48)(H,42,43)/f/h38-42H,36H2

InChI_3D 1S/C35H46N6O8S/c1-5-35(2,3)49-34(48)41-27(18-22-20-37-24-14-10-9-13-23(22)24)32(46)38-25(15-16-50-4)31(45)40-28(19-29(42)43)33(47)39-26(30(36)44)17-21-11-7-6-8-12-21/h6-14,20,25-28,37H,5,15-19H2,1-4H3,(H2,36,44)(H,38,46)(H,39,47)(H,40,45)(H,41,48)(H,42,43)/t25-,26-,27-,28-/m0/s1

AuxInfo 1/1/N:21,22,23,24,28,1,3,4,2,5,7,8,6,9,29,30,25,26,27,10,12,13,11,14,34,31,32,33,19,15,18,16,17,20,35,37,36,40,38,39,41,46,48,42,45,43,44,47,49,50/E:(2,3)(7,8)(11,12)(42,43)/F:21,22,23,24,28,1,3,4,2,5,7,8,6,9,29,30,25,26,27,10,12,13,11,14,34,31,32,33,19,15,18,16,17,20,35,37,36,40,38,39,41,48,46,42,45,43,44,47,49,50/E:(2,3)(7,8)(11,12)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;;;;;;;;;;s12;s13;s19;s21;;s29;s15s25;s16s26;s17s27;s18s29;s22s23s28;s10s14;s15;s17s31;s18s33;s16s34;s20s32;d15;d16;d17;d18;d19;d20;s19;s20s35;s24s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s36;s37;s37;s38;s39;s40;s41;s48;/rC:9.4965,-4.4057,0;;8.5189,-4.1949,0;9.8082,-5.3559,0;0,1.0058,0;.868,-.4978,0;7.8463,-4.9419,0;9.1356,-6.1029,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;8.1512,-5.8997,0;2.6938,-.3125,0;1.736,1.0058,0;7.556,-8.0551,0;3.6207,-3.1657,0;5.1656,-7.9211,0;3.5695,-5.811,0;2.9544,-7.5879,0;4.4708,-.9275,0;7.5861,-.0563,0;5.8378,1.3377,0;4.6517,.5675,0;.7404,-3.5757,0;7.482,-6.6428,0;3.0028,-1.2636,0;3.9055,-7.279,0;6.6079,.1516,0;2.3094,-5.1689,0;1.3584,-5.4778,0;6.8129,-7.3859,0;3.3117,-2.2146,0;4.8566,-6.97,0;3.2605,-4.8599,0;5.6298,.3596,0;2.6938,1.3169,0;7.348,-9.0332,0;6.1437,-8.129,0;4.5476,-6.0189,0;2.9515,-3.9088,0;4.2628,-1.9057,0;8.5071,-7.7461,0;4.5988,-3.3737,0;4.4964,-8.6642,0;2.9003,-6.5541,0;2.2113,-6.9188,0;3.7277,-.2584,0;2.7465,-8.5661,0;5.4218,-.6186,0;1.0494,-4.5268,0;9.8311,-4.0342,0;-.4327,-.2506,0;8.3651,-3.7192,0;10.2975,-5.4592,0;-.4337,1.2545,0;.8677,-.9978,0;7.3575,-4.8365,0;9.2915,-6.578,0;.868,2.0138,0;3.7858,.5023,0;7.4821,-.5454,0;7.6901,.4327,0;8.0751,-.1603,0;6.3268,1.2337,0;5.3487,1.4417,0;5.9417,1.8268,0;4.5477,.0785,0;4.1626,.6715,0;4.7556,1.0566,0;1.216,-3.4212,0;.2649,-3.7302,0;.5859,-3.1002,0;7.1105,-6.3082,0;7.8536,-6.9774,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.751,-6.8034,0;4.06,-7.7545,0;6.7119,.6407,0;6.504,-.3375,0;2.155,-4.6933,0;2.4639,-5.6444,0;.8828,-5.6323,0;1.5129,-5.9534,0;6.4413,-7.0513,0;2.8362,-2.3691,0;5.3321,-6.8155,0;3.736,-4.7054,0;2.8483,1.7924,0;6.8725,-9.1877,0;7.7196,-9.3678,0;6.2982,-8.6046,0;4.8822,-5.6474,0;2.4625,-3.8048,0;4.6344,-2.2403,0;2.271,-8.7206,0;

Duplicates ChEBI31207

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31207.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31207.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31207.sdf

Formula	C₃₅H₄₆N₆O₈S
MW	710.84
InChIKey	CAVZBWFUMSXZFB-NBWUPMOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	50
Number_Rings	3
Number_Bonds	98
Rotat_Bonds	25
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	14
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	2.02
logP	4.6679
PSA	247.11
MR	189.681
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-339.1912
PM7_Total_Energy_ev	-8579.1254
PM7_Electronic_Energy_ev	-104504.74298
PM7_Dipole_Debye	0.95321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.493
PM7_LUMO_Energy_ev	-0.268
PM7_COSMO_Area_square_ang	600.97
PM7_COSMO_Volue_cubic_ang	869.79
PM7_Electron_Affinity_ev	0.268
PM7_Ionization_Energy_ev	8.493
PM7_Energy_Gap_ev	8.225
PM7_Global_Hardness_ev	4.1125
PM7_Global_Softness_ev	0.24316109422492402
PM7_Chemical_Potential_ev	-4.3805
PM7_Electronigativity_ev	4.3805
PM7_Back_Donation_Energy_ev	-1.028125
PM7_Electrophilicity_ev	2.3329824012158054
OPENEYE_Name	(3~{S})-4-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2~{S})-2-[[(2~{S})-2-(1,1-dimethylpropoxycarbonylamino)-3-(1~{H}-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxo-butanoic acid
SMILES	c1ccc(cc1)CC(C(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)OC(C)(C)CC
Canonical_SMILES	CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(CC)(C)C
InChI	1/C35H46N6O8S/c1-5-35(2,3)49-34(48)41-27(18-22-20-37-24-14-10-9-13-23(22)24)32(46)38-25(15-16-50-4)31(45)40-28(19-29(42)43)33(47)39-26(30(36)44)17-21-11-7-6-8-12-21/h6-14,20,25-28,37H,5,15-19H2,1-4H3,(H2,36,44)(H,38,46)(H,39,47)(H,40,45)(H,41,48)(H,42,43)/f/h38-42H,36H2
InChI_3D	1S/C35H46N6O8S/c1-5-35(2,3)49-34(48)41-27(18-22-20-37-24-14-10-9-13-23(22)24)32(46)38-25(15-16-50-4)31(45)40-28(19-29(42)43)33(47)39-26(30(36)44)17-21-11-7-6-8-12-21/h6-14,20,25-28,37H,5,15-19H2,1-4H3,(H2,36,44)(H,38,46)(H,39,47)(H,40,45)(H,41,48)(H,42,43)/t25-,26-,27-,28-/m0/s1
AuxInfo	1/1/N:21,22,23,24,28,1,3,4,2,5,7,8,6,9,29,30,25,26,27,10,12,13,11,14,34,31,32,33,19,15,18,16,17,20,35,37,36,40,38,39,41,46,48,42,45,43,44,47,49,50/E:(2,3)(7,8)(11,12)(42,43)/F:21,22,23,24,28,1,3,4,2,5,7,8,6,9,29,30,25,26,27,10,12,13,11,14,34,31,32,33,19,15,18,16,17,20,35,37,36,40,38,39,41,48,46,42,45,43,44,47,49,50/E:(2,3)(7,8)(11,12)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;;;;;;;;;;s12;s13;s19;s21;;s29;s15s25;s16s26;s17s27;s18s29;s22s23s28;s10s14;s15;s17s31;s18s33;s16s34;s20s32;d15;d16;d17;d18;d19;d20;s19;s20s35;s24s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s36;s37;s37;s38;s39;s40;s41;s48;/rC:9.4965,-4.4057,0;;8.5189,-4.1949,0;9.8082,-5.3559,0;0,1.0058,0;.868,-.4978,0;7.8463,-4.9419,0;9.1356,-6.1029,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;8.1512,-5.8997,0;2.6938,-.3125,0;1.736,1.0058,0;7.556,-8.0551,0;3.6207,-3.1657,0;5.1656,-7.9211,0;3.5695,-5.811,0;2.9544,-7.5879,0;4.4708,-.9275,0;7.5861,-.0563,0;5.8378,1.3377,0;4.6517,.5675,0;.7404,-3.5757,0;7.482,-6.6428,0;3.0028,-1.2636,0;3.9055,-7.279,0;6.6079,.1516,0;2.3094,-5.1689,0;1.3584,-5.4778,0;6.8129,-7.3859,0;3.3117,-2.2146,0;4.8566,-6.97,0;3.2605,-4.8599,0;5.6298,.3596,0;2.6938,1.3169,0;7.348,-9.0332,0;6.1437,-8.129,0;4.5476,-6.0189,0;2.9515,-3.9088,0;4.2628,-1.9057,0;8.5071,-7.7461,0;4.5988,-3.3737,0;4.4964,-8.6642,0;2.9003,-6.5541,0;2.2113,-6.9188,0;3.7277,-.2584,0;2.7465,-8.5661,0;5.4218,-.6186,0;1.0494,-4.5268,0;9.8311,-4.0342,0;-.4327,-.2506,0;8.3651,-3.7192,0;10.2975,-5.4592,0;-.4337,1.2545,0;.8677,-.9978,0;7.3575,-4.8365,0;9.2915,-6.578,0;.868,2.0138,0;3.7858,.5023,0;7.4821,-.5454,0;7.6901,.4327,0;8.0751,-.1603,0;6.3268,1.2337,0;5.3487,1.4417,0;5.9417,1.8268,0;4.5477,.0785,0;4.1626,.6715,0;4.7556,1.0566,0;1.216,-3.4212,0;.2649,-3.7302,0;.5859,-3.1002,0;7.1105,-6.3082,0;7.8536,-6.9774,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.751,-6.8034,0;4.06,-7.7545,0;6.7119,.6407,0;6.504,-.3375,0;2.155,-4.6933,0;2.4639,-5.6444,0;.8828,-5.6323,0;1.5129,-5.9534,0;6.4413,-7.0513,0;2.8362,-2.3691,0;5.3321,-6.8155,0;3.736,-4.7054,0;2.8483,1.7924,0;6.8725,-9.1877,0;7.7196,-9.3678,0;6.2982,-8.6046,0;4.8822,-5.6474,0;2.4625,-3.8048,0;4.6344,-2.2403,0;2.271,-8.7206,0;
Duplicates	ChEBI31207
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31207.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31207.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31207.sdf