CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7189_s0 (3249)

Formula C₃₅H₅₈N₆O₇

MW 674.88

InChIKey UDNYENJTSAIONB-REEADLHENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 48

Number_Rings 1

Number_Bonds 106

Rotat_Bonds 26

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 13

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 2.87

logP 4.7031

PSA 208.82

MR 185.943

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -405.33321

PM7_Total_Energy_ev -8271.22075

PM7_Electronic_Energy_ev -105333.9844

PM7_Dipole_Debye 4.02614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.221

PM7_LUMO_Energy_ev -0.124

PM7_COSMO_Area_square_ang 616.14

PM7_COSMO_Volue_cubic_ang 901.67

PM7_Electron_Affinity_ev 0.124

PM7_Ionization_Energy_ev 9.221

PM7_Energy_Gap_ev 9.097

PM7_Global_Hardness_ev 4.5485

PM7_Global_Softness_ev 0.21985269869187643

PM7_Chemical_Potential_ev -4.6725

PM7_Electronigativity_ev 4.6725

PM7_Back_Donation_Energy_ev -1.137125

PM7_Electrophilicity_ev 2.399940227547543

OPENEYE_Name (2~{S})-2-acetamido-~{N}-[(1~{S})-1-[[(1~{R})-1-[[(1~{S})-1-[[(1~{R})-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]-4-methyl-pentanamide

SMILES c1cc(ccc1CC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C)O

Canonical_SMILES Oc1ccc(cc1)C[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C

InChI 1/C35H58N6O7/c1-19(2)14-27(37-23(9)42)32(45)39-29(16-21(5)6)34(47)41-30(17-22(7)8)35(48)40-28(15-20(3)4)33(46)38-26(31(36)44)18-24-10-12-25(43)13-11-24/h10-13,19-22,26-30,43H,14-18H2,1-9H3,(H2,36,44)(H,37,42)(H,38,46)(H,39,45)(H,40,48)(H,41,47)/f/h37-41H,36H2

InChI_3D 1S/C35H58N6O7/c1-19(2)14-27(37-23(9)42)32(45)39-29(16-21(5)6)34(47)41-30(17-22(7)8)35(48)40-28(15-20(3)4)33(46)38-26(31(36)44)18-24-10-12-25(43)13-11-24/h10-13,19-22,26-30,43H,14-18H2,1-9H3,(H2,36,44)(H,37,42)(H,38,46)(H,39,45)(H,40,48)(H,41,47)/t26-,27+,28+,29+,30-/m1/s1

AuxInfo 1/1/N:16,17,14,15,20,21,18,19,13,1,2,3,4,24,23,26,25,22,33,32,35,34,7,5,6,27,29,28,31,30,8,10,9,12,11,36,37,38,40,39,41,42,48,43,45,44,47,46/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s7;;;;;;;;;s5;;;;;s8s22;s9s23;s10s24;s11s25;s12s26;s14s15s23;s16s17s24;s18s19s25;s20s21s26;s8;s7s29;s9s27;s11s28;s10s31;s12s30;d7;d8;d9;d10;d11;d12;s6;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s36;s37;s38;s39;s40;s41;s48;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-9.866,-6.2321,0;1,-2,0;-1.5,-2.866,0;-7.366,-5.366,0;-3.366,-4.366,0;-4.866,-6.2321,0;-10.866,-6.2321,0;-4.5,-1.866,0;-5.5,-2.866,0;-9.366,-3.366,0;-8.366,-2.366,0;-2.366,-7.366,0;-3.366,-8.366,0;-6.866,-8.2321,0;-5.866,-9.2321,0;0,-1,0;-3.5,-2.866,0;-8.366,-4.366,0;-3.366,-6.366,0;-5.866,-7.2321,0;0,-2,0;-2.5,-2.866,0;-8.366,-5.366,0;-3.366,-5.366,0;-5.866,-6.2321,0;-4.5,-2.866,0;-8.366,-3.366,0;-3.366,-7.366,0;-5.866,-8.2321,0;1.5,-2.866,0;-9.366,-5.366,0;-1,-2,0;-2.5,-3.866,0;-6.866,-6.2321,0;-4.366,-5.366,0;-9.366,-7.0981,0;1.5,-1.134,0;-1,-3.7321,0;-6.866,-4.5,0;-4.2321,-3.866,0;-4.366,-7.0981,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-10.866,-5.7321,0;-10.866,-6.7321,0;-11.366,-6.2321,0;-4,-1.866,0;-5,-1.866,0;-4.5,-1.366,0;-5.5,-2.366,0;-5.5,-3.366,0;-6,-2.866,0;-9.366,-3.866,0;-9.366,-2.866,0;-9.866,-3.366,0;-8.866,-2.366,0;-7.866,-2.366,0;-8.366,-1.866,0;-2.366,-6.866,0;-2.366,-7.866,0;-1.866,-7.366,0;-2.866,-8.366,0;-3.866,-8.366,0;-3.366,-8.866,0;-6.866,-7.7321,0;-6.866,-8.7321,0;-7.366,-8.2321,0;-5.366,-9.2321,0;-6.366,-9.2321,0;-5.866,-9.7321,0;.5,-1,0;-.5,-1,0;-3.5,-3.366,0;-3.5,-2.366,0;-8.866,-4.366,0;-7.866,-4.366,0;-2.866,-6.366,0;-3.866,-6.366,0;-6.366,-7.2321,0;-5.366,-7.2321,0;0,-2.5,0;-2.5,-2.366,0;-8.366,-5.866,0;-2.866,-5.366,0;-5.866,-5.7321,0;-4.5,-3.366,0;-7.866,-3.366,0;-3.866,-7.366,0;-5.366,-8.2321,0;1.25,-3.299,0;2,-2.866,0;-9.616,-4.933,0;-1.25,-1.567,0;-2.067,-4.116,0;-7.116,-6.6651,0;-4.616,-4.933,0;-.433,3.2604,0;

Duplicates ChEBI7189_s0;ChEBI177611

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7189_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7189_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7189_s0.sdf

Formula	C₃₅H₅₈N₆O₇
MW	674.88
InChIKey	UDNYENJTSAIONB-REEADLHENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	48
Number_Rings	1
Number_Bonds	106
Rotat_Bonds	26
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	13
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	2.87
logP	4.7031
PSA	208.82
MR	185.943
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-405.33321
PM7_Total_Energy_ev	-8271.22075
PM7_Electronic_Energy_ev	-105333.9844
PM7_Dipole_Debye	4.02614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.221
PM7_LUMO_Energy_ev	-0.124
PM7_COSMO_Area_square_ang	616.14
PM7_COSMO_Volue_cubic_ang	901.67
PM7_Electron_Affinity_ev	0.124
PM7_Ionization_Energy_ev	9.221
PM7_Energy_Gap_ev	9.097
PM7_Global_Hardness_ev	4.5485
PM7_Global_Softness_ev	0.21985269869187643
PM7_Chemical_Potential_ev	-4.6725
PM7_Electronigativity_ev	4.6725
PM7_Back_Donation_Energy_ev	-1.137125
PM7_Electrophilicity_ev	2.399940227547543
OPENEYE_Name	(2~{S})-2-acetamido-~{N}-[(1~{S})-1-[[(1~{R})-1-[[(1~{S})-1-[[(1~{R})-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]-4-methyl-pentanamide
SMILES	c1cc(ccc1CC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C)O
Canonical_SMILES	Oc1ccc(cc1)C[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C
InChI	1/C35H58N6O7/c1-19(2)14-27(37-23(9)42)32(45)39-29(16-21(5)6)34(47)41-30(17-22(7)8)35(48)40-28(15-20(3)4)33(46)38-26(31(36)44)18-24-10-12-25(43)13-11-24/h10-13,19-22,26-30,43H,14-18H2,1-9H3,(H2,36,44)(H,37,42)(H,38,46)(H,39,45)(H,40,48)(H,41,47)/f/h37-41H,36H2
InChI_3D	1S/C35H58N6O7/c1-19(2)14-27(37-23(9)42)32(45)39-29(16-21(5)6)34(47)41-30(17-22(7)8)35(48)40-28(15-20(3)4)33(46)38-26(31(36)44)18-24-10-12-25(43)13-11-24/h10-13,19-22,26-30,43H,14-18H2,1-9H3,(H2,36,44)(H,37,42)(H,38,46)(H,39,45)(H,40,48)(H,41,47)/t26-,27+,28+,29+,30-/m1/s1
AuxInfo	1/1/N:16,17,14,15,20,21,18,19,13,1,2,3,4,24,23,26,25,22,33,32,35,34,7,5,6,27,29,28,31,30,8,10,9,12,11,36,37,38,40,39,41,42,48,43,45,44,47,46/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s7;;;;;;;;;s5;;;;;s8s22;s9s23;s10s24;s11s25;s12s26;s14s15s23;s16s17s24;s18s19s25;s20s21s26;s8;s7s29;s9s27;s11s28;s10s31;s12s30;d7;d8;d9;d10;d11;d12;s6;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s36;s37;s38;s39;s40;s41;s48;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-9.866,-6.2321,0;1,-2,0;-1.5,-2.866,0;-7.366,-5.366,0;-3.366,-4.366,0;-4.866,-6.2321,0;-10.866,-6.2321,0;-4.5,-1.866,0;-5.5,-2.866,0;-9.366,-3.366,0;-8.366,-2.366,0;-2.366,-7.366,0;-3.366,-8.366,0;-6.866,-8.2321,0;-5.866,-9.2321,0;0,-1,0;-3.5,-2.866,0;-8.366,-4.366,0;-3.366,-6.366,0;-5.866,-7.2321,0;0,-2,0;-2.5,-2.866,0;-8.366,-5.366,0;-3.366,-5.366,0;-5.866,-6.2321,0;-4.5,-2.866,0;-8.366,-3.366,0;-3.366,-7.366,0;-5.866,-8.2321,0;1.5,-2.866,0;-9.366,-5.366,0;-1,-2,0;-2.5,-3.866,0;-6.866,-6.2321,0;-4.366,-5.366,0;-9.366,-7.0981,0;1.5,-1.134,0;-1,-3.7321,0;-6.866,-4.5,0;-4.2321,-3.866,0;-4.366,-7.0981,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-10.866,-5.7321,0;-10.866,-6.7321,0;-11.366,-6.2321,0;-4,-1.866,0;-5,-1.866,0;-4.5,-1.366,0;-5.5,-2.366,0;-5.5,-3.366,0;-6,-2.866,0;-9.366,-3.866,0;-9.366,-2.866,0;-9.866,-3.366,0;-8.866,-2.366,0;-7.866,-2.366,0;-8.366,-1.866,0;-2.366,-6.866,0;-2.366,-7.866,0;-1.866,-7.366,0;-2.866,-8.366,0;-3.866,-8.366,0;-3.366,-8.866,0;-6.866,-7.7321,0;-6.866,-8.7321,0;-7.366,-8.2321,0;-5.366,-9.2321,0;-6.366,-9.2321,0;-5.866,-9.7321,0;.5,-1,0;-.5,-1,0;-3.5,-3.366,0;-3.5,-2.366,0;-8.866,-4.366,0;-7.866,-4.366,0;-2.866,-6.366,0;-3.866,-6.366,0;-6.366,-7.2321,0;-5.366,-7.2321,0;0,-2.5,0;-2.5,-2.366,0;-8.366,-5.866,0;-2.866,-5.366,0;-5.866,-5.7321,0;-4.5,-3.366,0;-7.866,-3.366,0;-3.866,-7.366,0;-5.366,-8.2321,0;1.25,-3.299,0;2,-2.866,0;-9.616,-4.933,0;-1.25,-1.567,0;-2.067,-4.116,0;-7.116,-6.6651,0;-4.616,-4.933,0;-.433,3.2604,0;
Duplicates	ChEBI7189_s0;ChEBI177611
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7189_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7189_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7189_s0.sdf