CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8803_t0 (3938)

Formula C₃₃H₅₀N₄O₆S

MW 630.84

InChIKey UXIGZRQVLGFTOU-QFHWENMZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 97

Rotat_Bonds 20

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.42

logP 4.9588

PSA 169.86

MR 171.703

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.49549

PM7_Total_Energy_ev -7422.50758

PM7_Electronic_Energy_ev -89139.48802

PM7_Dipole_Debye 8.94569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.383

PM7_LUMO_Energy_ev 0.142

PM7_COSMO_Area_square_ang 570.92

PM7_COSMO_Volue_cubic_ang 798.62

PM7_Electron_Affinity_ev -0.142

PM7_Ionization_Energy_ev 9.383

PM7_Energy_Gap_ev 9.525

PM7_Global_Hardness_ev 4.7625

PM7_Global_Softness_ev 0.2099737532808399

PM7_Chemical_Potential_ev -4.6205

PM7_Electronigativity_ev 4.6205

PM7_Back_Donation_Energy_ev -1.190625

PM7_Electrophilicity_ev 2.2413669553805775

OPENEYE_Name (2~{S})-2-benzyl-3-~{tert}-butylsulfonyl-~{N}-[(1~{S})-2-[[(1~{S},2~{R},3~{S})-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxy-propyl]amino]-1-(1~{H}-imidazol-4-ylmethyl)-2-oxo-ethyl]propanamide

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(CC2CCCCC2)C(C(C3CC3)O)O)Cc4c[nH]cn4)CS(=O)(=O)C(C)(C)C

Canonical_SMILES O=C([C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CS(=O)(=O)C(C)(C)C)Cc1ccccc1)N[C@H]([C@H]([C@H](C1CC1)O)O)CC1CCCCC1

InChI 1/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/f/h34,36-37H

InChI_3D 1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28+,29+,30-/m1/s1

AuxInfo 1/1/N:21,22,23,1,12,2,3,13,14,4,5,15,16,17,18,24,26,25,6,27,7,8,19,20,28,9,31,29,30,32,10,11,33,35,34,37,36,42,43,38,39,40,41,44/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(42,43)/F:m/E:m/CRV:44.6/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;;;;s12;s12;s13;s14;;s17;s15s16;s17s18;;;;s8;s9;s19;;s10s24s27;s11s25;s20;s26;s30s31;s21s22s23;d7s9;s6s7;s10s29;s11s31;d10;d11;;;s30;s32;s27s33d40d41;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s35;s36;s37;s42;s43;/rC:-5.6243,-5.9233,0;-4.6302,-6.032,0;-6.0324,-5.0103,0;-4.0382,-5.2196,0;-5.4405,-4.1979,0;;1.6196,0,0;-4.4404,-4.2984,0;.3065,-.9519,0;-2.6738,-1.8737,0;-1.8988,-.5824,0;-1.1234,5.2289,0;-1.9537,4.6716,0;-.223,4.7937,0;-1.8829,3.6688,0;-.1523,3.791,0;-5.9155,-.2796,0;-6.1565,.6909,0;-.9819,3.2235,0;-5.1933,.4149,0;-.0297,-5.0373,0;-1.4268,-5.2567,0;-.2491,-3.6402,0;-3.8516,-3.4901,0;-.2824,-1.7601,0;-2.0124,1.8091,0;-2.4545,-3.2708,0;-3.2627,-2.6819,0;-1.0906,-1.1713,0;-3.7789,-.6157,0;-2.6012,1.0008,0;-3.1901,.1926,0;-.838,-4.4485,0;1.3079,-.9519,0;.8072,.5907,0;-1.6795,-1.9795,0;-1.793,.412,0;-3.0794,-.9596,0;-2.8129,-.9879,0;-1.0574,-3.0514,0;-2.2351,-4.6679,0;-4.3678,-1.4239,0;-3.9983,.7814,0;-1.6462,-3.8596,0;-5.9187,-6.3274,0;-4.4281,-6.4893,0;-6.5297,-4.9581,0;-3.5412,-5.2739,0;-5.6446,-3.7414,0;-.4756,.1543,0;2.0953,.1539,0;-.8301,5.6339,0;-1.4706,5.5887,0;-2.1565,5.1286,0;-2.4389,4.5507,0;.2743,4.7422,0;-.0864,5.2747,0;-2.3801,3.7218,0;-2.0223,3.1887,0;.0532,3.3351,0;.3326,3.9132,0;-6.3725,-.4824,0;-5.6366,-.6946,0;-6.1041,1.1881,0;-6.6553,.6563,0;-.6336,2.8647,0;-4.9739,.8641,0;.2647,-4.6332,0;-.3242,-5.4415,0;.3744,-5.3318,0;-1.0227,-5.5511,0;-1.831,-4.9623,0;-1.7213,-5.6608,0;-.6532,-3.3458,0;.155,-3.9347,0;.0453,-3.2361,0;-3.4474,-3.7846,0;-4.2557,-3.1957,0;.1218,-2.0546,0;-.5768,-2.1643,0;-1.6082,1.5146,0;-2.4165,2.1035,0;-2.16,-2.8666,0;-2.7489,-3.6749,0;-3.6668,-2.3875,0;-.7962,-.7672,0;-3.3748,-.9101,0;-3.0053,1.2953,0;-2.786,-.1018,0;.8064,1.0907,0;-1.4767,-2.4366,0;-1.3359,.6147,0;-4.165,-1.8809,0;-3.9454,1.2786,0;

Duplicates ChEBI8803_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8803_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8803_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8803_t0.sdf

Formula	C₃₃H₅₀N₄O₆S
MW	630.84
InChIKey	UXIGZRQVLGFTOU-QFHWENMZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	97
Rotat_Bonds	20
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.42
logP	4.9588
PSA	169.86
MR	171.703
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.49549
PM7_Total_Energy_ev	-7422.50758
PM7_Electronic_Energy_ev	-89139.48802
PM7_Dipole_Debye	8.94569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.383
PM7_LUMO_Energy_ev	0.142
PM7_COSMO_Area_square_ang	570.92
PM7_COSMO_Volue_cubic_ang	798.62
PM7_Electron_Affinity_ev	-0.142
PM7_Ionization_Energy_ev	9.383
PM7_Energy_Gap_ev	9.525
PM7_Global_Hardness_ev	4.7625
PM7_Global_Softness_ev	0.2099737532808399
PM7_Chemical_Potential_ev	-4.6205
PM7_Electronigativity_ev	4.6205
PM7_Back_Donation_Energy_ev	-1.190625
PM7_Electrophilicity_ev	2.2413669553805775
OPENEYE_Name	(2~{S})-2-benzyl-3-~{tert}-butylsulfonyl-~{N}-[(1~{S})-2-[[(1~{S},2~{R},3~{S})-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxy-propyl]amino]-1-(1~{H}-imidazol-4-ylmethyl)-2-oxo-ethyl]propanamide
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(CC2CCCCC2)C(C(C3CC3)O)O)Cc4c[nH]cn4)CS(=O)(=O)C(C)(C)C
Canonical_SMILES	O=C([C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CS(=O)(=O)C(C)(C)C)Cc1ccccc1)N[C@H]([C@H]([C@H](C1CC1)O)O)CC1CCCCC1
InChI	1/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/f/h34,36-37H
InChI_3D	1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28+,29+,30-/m1/s1
AuxInfo	1/1/N:21,22,23,1,12,2,3,13,14,4,5,15,16,17,18,24,26,25,6,27,7,8,19,20,28,9,31,29,30,32,10,11,33,35,34,37,36,42,43,38,39,40,41,44/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(42,43)/F:m/E:m/CRV:44.6/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;;;;s12;s12;s13;s14;;s17;s15s16;s17s18;;;;s8;s9;s19;;s10s24s27;s11s25;s20;s26;s30s31;s21s22s23;d7s9;s6s7;s10s29;s11s31;d10;d11;;;s30;s32;s27s33d40d41;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s35;s36;s37;s42;s43;/rC:-5.6243,-5.9233,0;-4.6302,-6.032,0;-6.0324,-5.0103,0;-4.0382,-5.2196,0;-5.4405,-4.1979,0;;1.6196,0,0;-4.4404,-4.2984,0;.3065,-.9519,0;-2.6738,-1.8737,0;-1.8988,-.5824,0;-1.1234,5.2289,0;-1.9537,4.6716,0;-.223,4.7937,0;-1.8829,3.6688,0;-.1523,3.791,0;-5.9155,-.2796,0;-6.1565,.6909,0;-.9819,3.2235,0;-5.1933,.4149,0;-.0297,-5.0373,0;-1.4268,-5.2567,0;-.2491,-3.6402,0;-3.8516,-3.4901,0;-.2824,-1.7601,0;-2.0124,1.8091,0;-2.4545,-3.2708,0;-3.2627,-2.6819,0;-1.0906,-1.1713,0;-3.7789,-.6157,0;-2.6012,1.0008,0;-3.1901,.1926,0;-.838,-4.4485,0;1.3079,-.9519,0;.8072,.5907,0;-1.6795,-1.9795,0;-1.793,.412,0;-3.0794,-.9596,0;-2.8129,-.9879,0;-1.0574,-3.0514,0;-2.2351,-4.6679,0;-4.3678,-1.4239,0;-3.9983,.7814,0;-1.6462,-3.8596,0;-5.9187,-6.3274,0;-4.4281,-6.4893,0;-6.5297,-4.9581,0;-3.5412,-5.2739,0;-5.6446,-3.7414,0;-.4756,.1543,0;2.0953,.1539,0;-.8301,5.6339,0;-1.4706,5.5887,0;-2.1565,5.1286,0;-2.4389,4.5507,0;.2743,4.7422,0;-.0864,5.2747,0;-2.3801,3.7218,0;-2.0223,3.1887,0;.0532,3.3351,0;.3326,3.9132,0;-6.3725,-.4824,0;-5.6366,-.6946,0;-6.1041,1.1881,0;-6.6553,.6563,0;-.6336,2.8647,0;-4.9739,.8641,0;.2647,-4.6332,0;-.3242,-5.4415,0;.3744,-5.3318,0;-1.0227,-5.5511,0;-1.831,-4.9623,0;-1.7213,-5.6608,0;-.6532,-3.3458,0;.155,-3.9347,0;.0453,-3.2361,0;-3.4474,-3.7846,0;-4.2557,-3.1957,0;.1218,-2.0546,0;-.5768,-2.1643,0;-1.6082,1.5146,0;-2.4165,2.1035,0;-2.16,-2.8666,0;-2.7489,-3.6749,0;-3.6668,-2.3875,0;-.7962,-.7672,0;-3.3748,-.9101,0;-3.0053,1.2953,0;-2.786,-.1018,0;.8064,1.0907,0;-1.4767,-2.4366,0;-1.3359,.6147,0;-4.165,-1.8809,0;-3.9454,1.2786,0;
Duplicates	ChEBI8803_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8803_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8803_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8803_t0.sdf