CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180551 (96362)

Formula C₃₇H₄₂N₆O₈S

MW 730.83

InChIKey DLOHHVQNOMRHQK-CZNQRIDWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 52

Number_Rings 4

Number_Bonds 97

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 1.9

logP 4.6795

PSA 247.11

MR 194.902

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.94936

PM7_Total_Energy_ev -8769.64272

PM7_Electronic_Energy_ev -105785.5383

PM7_Dipole_Debye 2.33828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.422

PM7_LUMO_Energy_ev -0.326

PM7_COSMO_Area_square_ang 618.07

PM7_COSMO_Volue_cubic_ang 880.82

PM7_Electron_Affinity_ev 0.326

PM7_Ionization_Energy_ev 8.422

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -4.374

PM7_Electronigativity_ev 4.374

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 2.363126976284585

OPENEYE_Name (3~{S})-4-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2~{S})-2-[[(2~{S})-2-(benzyloxycarbonylamino)-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)OCc4ccccc4

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)OCc1ccccc1

InChI 1/C37H42N6O8S/c1-52-17-16-28(34(47)42-31(20-32(44)45)36(49)41-29(33(38)46)18-23-10-4-2-5-11-23)40-35(48)30(19-25-21-39-27-15-9-8-14-26(25)27)43-37(50)51-22-24-12-6-3-7-13-24/h2-15,21,28-31,39H,16-20,22H2,1H3,(H2,38,46)(H,40,48)(H,41,49)(H,42,47)(H,43,50)(H,44,45)/f/h40-44H,38H2

InChI_3D 1S/C37H42N6O8S/c1-52-17-16-28(34(47)42-31(20-32(44)45)36(49)41-29(33(38)46)18-23-10-4-2-5-11-23)40-35(48)30(19-25-21-39-27-15-9-8-14-26(25)27)43-37(50)51-22-24-12-6-3-7-13-24/h2-15,21,28-31,39H,16-20,22H2,1H3,(H2,38,46)(H,40,48)(H,41,49)(H,42,47)(H,43,50)(H,44,45)/t28-,29-,30-,31-/m0/s1

AuxInfo 1/1/N:27,1,2,4,5,6,7,3,8,10,11,12,13,9,14,32,33,28,29,31,15,30,17,18,19,16,20,37,34,35,36,25,21,24,22,23,26,39,38,42,40,41,43,48,50,44,47,45,46,49,51,52/E:(4,5)(6,7)(10,11)(12,13)(44,45)/F:27,1,2,4,5,6,7,3,8,10,11,12,13,9,14,32,33,28,29,31,15,30,17,18,19,16,20,37,34,35,36,25,21,24,22,23,26,39,38,42,40,41,43,50,48,44,47,45,46,49,51,52/E:(4,5)(6,7)(10,11)(12,13)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;;d9;d10s11;d12s13;d15s16;d14s16;;;;;;;;s17;s19;s18;s25;;s32;s21s28;s22s29;s23s31;s24s32;s15s20;s21;s23s34;s24s36;s22s37;s26s35;d21;d22;d23;d24;d25;d26;s25;s26s30;s27s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s39;s40;s41;s42;s43;s50;/rC:-5.309,-7.6438,0;6.2558,3.3042,0;;-4.5678,-8.3152,0;-5.1039,-6.6651,0;5.3039,2.9979,0;7.0009,2.6371,0;0,1.0058,0;.868,-.4978,0;-3.6118,-8.0046,0;-4.1479,-6.3545,0;5.0948,2.0147,0;6.7919,1.6539,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;-3.397,-7.0227,0;5.8378,1.3377,0;2.6938,-.3125,0;1.736,1.0058,0;-1.8038,-5.4537,0;3.6207,-3.1657,0;.1993,-6.7649,0;2.3094,-5.1689,0;1.7684,-8.3581,0;4.4708,-.9275,0;5.1385,-7.4041,0;-2.4459,-6.7137,0;3.0028,-1.2636,0;5.6298,.3596,0;1.4594,-7.407,0;4.2116,-4.5509,0;4.5206,-5.502,0;-1.4948,-6.4048,0;3.3117,-2.2146,0;1.1504,-6.456,0;3.2605,-4.8599,0;2.6938,1.3169,0;-1.1346,-4.7106,0;-.5438,-6.0958,0;2.1015,-6.147,0;2.9515,-3.9088,0;4.2628,-1.9057,0;-2.782,-5.2457,0;4.5988,-3.3737,0;-.0086,-7.7431,0;1.5663,-4.4997,0;2.7465,-8.5661,0;3.7277,-.2584,0;1.0992,-9.1012,0;5.4218,-.6186,0;4.8295,-6.4531,0;-5.7846,-7.7983,0;6.3598,3.7932,0;-.4327,-.2506,0;-4.6725,-8.8041,0;-5.4759,-6.331,0;4.9328,3.3331,0;7.4762,2.7923,0;-.4337,1.2545,0;.8677,-.9978,0;-3.2412,-8.3403,0;-4.0453,-5.8651,0;4.6188,1.8616,0;7.1644,1.3204,0;.868,2.0138,0;3.7858,.5023,0;4.663,-7.5586,0;5.614,-7.2497,0;5.293,-7.8797,0;-2.2914,-7.1893,0;-2.6004,-6.2382,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.1407,.4636,0;6.1189,.2556,0;1.9349,-7.2526,0;.9838,-7.5615,0;4.0571,-4.0754,0;4.6871,-4.3964,0;4.9961,-5.3475,0;4.045,-5.6565,0;-1.3404,-6.8803,0;2.8362,-2.3691,0;.9959,-5.9804,0;3.415,-5.3354,0;2.8483,1.7924,0;-.6456,-4.8145,0;-1.2891,-4.235,0;-.4398,-5.6067,0;2.473,-6.4816,0;2.4625,-3.8048,0;4.6344,-2.2403,0;1.2537,-9.5768,0;

Duplicates ChEBI180551

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180551.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180551.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180551.sdf

Formula	C₃₇H₄₂N₆O₈S
MW	730.83
InChIKey	DLOHHVQNOMRHQK-CZNQRIDWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	52
Number_Rings	4
Number_Bonds	97
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	1.9
logP	4.6795
PSA	247.11
MR	194.902
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.94936
PM7_Total_Energy_ev	-8769.64272
PM7_Electronic_Energy_ev	-105785.5383
PM7_Dipole_Debye	2.33828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.422
PM7_LUMO_Energy_ev	-0.326
PM7_COSMO_Area_square_ang	618.07
PM7_COSMO_Volue_cubic_ang	880.82
PM7_Electron_Affinity_ev	0.326
PM7_Ionization_Energy_ev	8.422
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-4.374
PM7_Electronigativity_ev	4.374
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	2.363126976284585
OPENEYE_Name	(3~{S})-4-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2~{S})-2-[[(2~{S})-2-(benzyloxycarbonylamino)-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)OCc4ccccc4
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)OCc1ccccc1
InChI	1/C37H42N6O8S/c1-52-17-16-28(34(47)42-31(20-32(44)45)36(49)41-29(33(38)46)18-23-10-4-2-5-11-23)40-35(48)30(19-25-21-39-27-15-9-8-14-26(25)27)43-37(50)51-22-24-12-6-3-7-13-24/h2-15,21,28-31,39H,16-20,22H2,1H3,(H2,38,46)(H,40,48)(H,41,49)(H,42,47)(H,43,50)(H,44,45)/f/h40-44H,38H2
InChI_3D	1S/C37H42N6O8S/c1-52-17-16-28(34(47)42-31(20-32(44)45)36(49)41-29(33(38)46)18-23-10-4-2-5-11-23)40-35(48)30(19-25-21-39-27-15-9-8-14-26(25)27)43-37(50)51-22-24-12-6-3-7-13-24/h2-15,21,28-31,39H,16-20,22H2,1H3,(H2,38,46)(H,40,48)(H,41,49)(H,42,47)(H,43,50)(H,44,45)/t28-,29-,30-,31-/m0/s1
AuxInfo	1/1/N:27,1,2,4,5,6,7,3,8,10,11,12,13,9,14,32,33,28,29,31,15,30,17,18,19,16,20,37,34,35,36,25,21,24,22,23,26,39,38,42,40,41,43,48,50,44,47,45,46,49,51,52/E:(4,5)(6,7)(10,11)(12,13)(44,45)/F:27,1,2,4,5,6,7,3,8,10,11,12,13,9,14,32,33,28,29,31,15,30,17,18,19,16,20,37,34,35,36,25,21,24,22,23,26,39,38,42,40,41,43,50,48,44,47,45,46,49,51,52/E:(4,5)(6,7)(10,11)(12,13)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;;d9;d10s11;d12s13;d15s16;d14s16;;;;;;;;s17;s19;s18;s25;;s32;s21s28;s22s29;s23s31;s24s32;s15s20;s21;s23s34;s24s36;s22s37;s26s35;d21;d22;d23;d24;d25;d26;s25;s26s30;s27s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s39;s40;s41;s42;s43;s50;/rC:-5.309,-7.6438,0;6.2558,3.3042,0;;-4.5678,-8.3152,0;-5.1039,-6.6651,0;5.3039,2.9979,0;7.0009,2.6371,0;0,1.0058,0;.868,-.4978,0;-3.6118,-8.0046,0;-4.1479,-6.3545,0;5.0948,2.0147,0;6.7919,1.6539,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;-3.397,-7.0227,0;5.8378,1.3377,0;2.6938,-.3125,0;1.736,1.0058,0;-1.8038,-5.4537,0;3.6207,-3.1657,0;.1993,-6.7649,0;2.3094,-5.1689,0;1.7684,-8.3581,0;4.4708,-.9275,0;5.1385,-7.4041,0;-2.4459,-6.7137,0;3.0028,-1.2636,0;5.6298,.3596,0;1.4594,-7.407,0;4.2116,-4.5509,0;4.5206,-5.502,0;-1.4948,-6.4048,0;3.3117,-2.2146,0;1.1504,-6.456,0;3.2605,-4.8599,0;2.6938,1.3169,0;-1.1346,-4.7106,0;-.5438,-6.0958,0;2.1015,-6.147,0;2.9515,-3.9088,0;4.2628,-1.9057,0;-2.782,-5.2457,0;4.5988,-3.3737,0;-.0086,-7.7431,0;1.5663,-4.4997,0;2.7465,-8.5661,0;3.7277,-.2584,0;1.0992,-9.1012,0;5.4218,-.6186,0;4.8295,-6.4531,0;-5.7846,-7.7983,0;6.3598,3.7932,0;-.4327,-.2506,0;-4.6725,-8.8041,0;-5.4759,-6.331,0;4.9328,3.3331,0;7.4762,2.7923,0;-.4337,1.2545,0;.8677,-.9978,0;-3.2412,-8.3403,0;-4.0453,-5.8651,0;4.6188,1.8616,0;7.1644,1.3204,0;.868,2.0138,0;3.7858,.5023,0;4.663,-7.5586,0;5.614,-7.2497,0;5.293,-7.8797,0;-2.2914,-7.1893,0;-2.6004,-6.2382,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.1407,.4636,0;6.1189,.2556,0;1.9349,-7.2526,0;.9838,-7.5615,0;4.0571,-4.0754,0;4.6871,-4.3964,0;4.9961,-5.3475,0;4.045,-5.6565,0;-1.3404,-6.8803,0;2.8362,-2.3691,0;.9959,-5.9804,0;3.415,-5.3354,0;2.8483,1.7924,0;-.6456,-4.8145,0;-1.2891,-4.235,0;-.4398,-5.6067,0;2.473,-6.4816,0;2.4625,-3.8048,0;4.6344,-2.2403,0;1.2537,-9.5768,0;
Duplicates	ChEBI180551
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180551.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180551.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180551.sdf