CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177580_p0 (93839)

Formula C₃₄H₃₈N₆O₅

MW 610.71

InChIKey ZEXLJFNSKAHNFH-QSMDYJMLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 16

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 1.18

logP 3.7949

PSA 183.64

MR 173.268

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.36796

PM7_Total_Energy_ev -7283.74828

PM7_Electronic_Energy_ev -84465.17359

PM7_Dipole_Debye 10.91506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.474

PM7_LUMO_Energy_ev -0.209

PM7_COSMO_Area_square_ang 526.22

PM7_COSMO_Volue_cubic_ang 747.89

PM7_Electron_Affinity_ev 0.209

PM7_Ionization_Energy_ev 8.474

PM7_Energy_Gap_ev 8.265

PM7_Global_Hardness_ev 4.1325

PM7_Global_Softness_ev 0.24198427102238354

PM7_Chemical_Potential_ev -4.3415

PM7_Electronigativity_ev 4.3415

PM7_Back_Donation_Energy_ev -1.033125

PM7_Electrophilicity_ev 2.280535057471264

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-2-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]-1-[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide

SMILES c1ccc(cc1)CC(C(=O)N)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C4CCCN4C(=O)C(Cc5ccc(cc5)O)N

Canonical_SMILES Oc1ccc(cc1)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)Cc1c[nH]c2c1cccc2)N

InChI 1/C34H38N6O5/c35-26(17-22-12-14-24(41)15-13-22)34(45)40-16-6-11-30(40)33(44)39-29(19-23-20-37-27-10-5-4-9-25(23)27)32(43)38-28(31(36)42)18-21-7-2-1-3-8-21/h1-5,7-10,12-15,20,26,28-30,37,41H,6,11,16-19,35H2,(H2,36,42)(H,38,43)(H,39,44)/f/h38-39H,36H2

InChI_3D 1S/C34H38N6O5/c35-26(17-22-12-14-24(41)15-13-22)34(45)40-16-6-11-30(40)33(44)39-29(19-23-20-37-27-10-5-4-9-25(23)27)32(43)38-28(31(36)42)18-21-7-2-1-3-8-21/h1-5,7-10,12-15,20,26,28-30,37,41H,6,11,16-19,35H2,(H2,36,42)(H,38,43)(H,39,44)/t26-,28-,29-,30-/m0/s1

AuxInfo 1/1/N:1,3,4,2,5,25,7,8,6,11,26,9,10,12,13,27,29,30,31,14,16,17,18,20,15,32,19,33,34,28,23,24,21,22,38,37,35,40,39,36,45,43,44,41,42/E:(2,3)(7,8)(12,13)(14,15)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;;d6;d7s8;s9d10;d14s15;d11s15;s12d13;;;;;;s25;s25;s21s26;s17;s16;s18;s22s29;s23s30;s24s31;s14s19;s22s27s28;s23;s32;s21s34;s24s33;d21;d22;d23;d24;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s37;s37;s38;s38;s39;s40;s45;/rC:5.876,-6.8545,0;;6.0868,-5.877,0;4.9258,-7.1663,0;0,1.0058,0;.868,-.4978,0;5.3398,-5.2043,0;4.1788,-6.4936,0;10.4984,1.6667,0;11.1989,.0794,0;.868,1.5138,0;11.4181,2.0725,0;12.1185,.4852,0;3.2858,.5023,0;1.736,-.0012,0;4.382,-5.5093,0;10.3935,.6722,0;2.6938,-.3125,0;1.736,1.0058,0;12.2328,1.4838,0;5.0059,-2.5748,0;7.6488,-.5389,0;2.2267,-4.914,0;2.3607,-2.5236,0;7.875,-3.1202,0;6.8791,-3.0137,0;8.2809,-2.2063,0;6.6703,-2.0341,0;9.4786,.2685,0;3.6389,-4.8401,0;3.0028,-1.2636,0;8.5637,-.1352,0;2.8958,-4.1709,0;3.3117,-2.2146,0;2.6938,1.3169,0;7.541,-1.5331,0;1.2485,-4.7061,0;8.16,.7797,0;4.2628,-1.9057,0;2.1527,-3.5018,0;4.798,-3.553,0;6.8418,.0516,0;2.5356,-5.8651,0;1.6176,-1.8544,0;13.1477,1.8875,0;6.2476,-7.1891,0;-.4327,-.2506,0;6.5626,-5.7232,0;4.8225,-7.6555,0;-.4337,1.2545,0;.8677,-.9978,0;5.4452,-4.7156,0;3.7037,-6.6495,0;10.0945,1.9614,0;11.1442,-.4176,0;.868,2.0138,0;11.4705,2.5698,0;12.5212,.1888,0;3.7858,.5023,0;7.7706,-3.6091,0;8.3505,-3.2747,0;6.3819,-3.0659,0;6.8787,-3.5137,0;8.7136,-2.4569,0;8.5761,-1.8028,0;6.4673,-1.5772,0;9.6805,-.1889,0;9.2768,.726,0;3.9735,-4.4685,0;3.3043,-5.2116,0;2.5272,-1.4181,0;3.4783,-1.1091,0;8.7656,-.5926,0;3.2304,-3.7994,0;3.4662,-2.6902,0;2.8483,1.7924,0;1.094,-4.2305,0;.9139,-5.0776,0;8.4552,1.1832,0;7.6629,.8336,0;4.3668,-1.4166,0;1.6772,-3.6562,0;13.2016,2.3846,0;

Duplicates ChEBI177580_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177580_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177580_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177580_p0.sdf

Formula	C₃₄H₃₈N₆O₅
MW	610.71
InChIKey	ZEXLJFNSKAHNFH-QSMDYJMLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	16
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	1.18
logP	3.7949
PSA	183.64
MR	173.268
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.36796
PM7_Total_Energy_ev	-7283.74828
PM7_Electronic_Energy_ev	-84465.17359
PM7_Dipole_Debye	10.91506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.474
PM7_LUMO_Energy_ev	-0.209
PM7_COSMO_Area_square_ang	526.22
PM7_COSMO_Volue_cubic_ang	747.89
PM7_Electron_Affinity_ev	0.209
PM7_Ionization_Energy_ev	8.474
PM7_Energy_Gap_ev	8.265
PM7_Global_Hardness_ev	4.1325
PM7_Global_Softness_ev	0.24198427102238354
PM7_Chemical_Potential_ev	-4.3415
PM7_Electronigativity_ev	4.3415
PM7_Back_Donation_Energy_ev	-1.033125
PM7_Electrophilicity_ev	2.280535057471264
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-2-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]-1-[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)N)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C4CCCN4C(=O)C(Cc5ccc(cc5)O)N
Canonical_SMILES	Oc1ccc(cc1)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)Cc1c[nH]c2c1cccc2)N
InChI	1/C34H38N6O5/c35-26(17-22-12-14-24(41)15-13-22)34(45)40-16-6-11-30(40)33(44)39-29(19-23-20-37-27-10-5-4-9-25(23)27)32(43)38-28(31(36)42)18-21-7-2-1-3-8-21/h1-5,7-10,12-15,20,26,28-30,37,41H,6,11,16-19,35H2,(H2,36,42)(H,38,43)(H,39,44)/f/h38-39H,36H2
InChI_3D	1S/C34H38N6O5/c35-26(17-22-12-14-24(41)15-13-22)34(45)40-16-6-11-30(40)33(44)39-29(19-23-20-37-27-10-5-4-9-25(23)27)32(43)38-28(31(36)42)18-21-7-2-1-3-8-21/h1-5,7-10,12-15,20,26,28-30,37,41H,6,11,16-19,35H2,(H2,36,42)(H,38,43)(H,39,44)/t26-,28-,29-,30-/m0/s1
AuxInfo	1/1/N:1,3,4,2,5,25,7,8,6,11,26,9,10,12,13,27,29,30,31,14,16,17,18,20,15,32,19,33,34,28,23,24,21,22,38,37,35,40,39,36,45,43,44,41,42/E:(2,3)(7,8)(12,13)(14,15)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;;d6;d7s8;s9d10;d14s15;d11s15;s12d13;;;;;;s25;s25;s21s26;s17;s16;s18;s22s29;s23s30;s24s31;s14s19;s22s27s28;s23;s32;s21s34;s24s33;d21;d22;d23;d24;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s37;s37;s38;s38;s39;s40;s45;/rC:5.876,-6.8545,0;;6.0868,-5.877,0;4.9258,-7.1663,0;0,1.0058,0;.868,-.4978,0;5.3398,-5.2043,0;4.1788,-6.4936,0;10.4984,1.6667,0;11.1989,.0794,0;.868,1.5138,0;11.4181,2.0725,0;12.1185,.4852,0;3.2858,.5023,0;1.736,-.0012,0;4.382,-5.5093,0;10.3935,.6722,0;2.6938,-.3125,0;1.736,1.0058,0;12.2328,1.4838,0;5.0059,-2.5748,0;7.6488,-.5389,0;2.2267,-4.914,0;2.3607,-2.5236,0;7.875,-3.1202,0;6.8791,-3.0137,0;8.2809,-2.2063,0;6.6703,-2.0341,0;9.4786,.2685,0;3.6389,-4.8401,0;3.0028,-1.2636,0;8.5637,-.1352,0;2.8958,-4.1709,0;3.3117,-2.2146,0;2.6938,1.3169,0;7.541,-1.5331,0;1.2485,-4.7061,0;8.16,.7797,0;4.2628,-1.9057,0;2.1527,-3.5018,0;4.798,-3.553,0;6.8418,.0516,0;2.5356,-5.8651,0;1.6176,-1.8544,0;13.1477,1.8875,0;6.2476,-7.1891,0;-.4327,-.2506,0;6.5626,-5.7232,0;4.8225,-7.6555,0;-.4337,1.2545,0;.8677,-.9978,0;5.4452,-4.7156,0;3.7037,-6.6495,0;10.0945,1.9614,0;11.1442,-.4176,0;.868,2.0138,0;11.4705,2.5698,0;12.5212,.1888,0;3.7858,.5023,0;7.7706,-3.6091,0;8.3505,-3.2747,0;6.3819,-3.0659,0;6.8787,-3.5137,0;8.7136,-2.4569,0;8.5761,-1.8028,0;6.4673,-1.5772,0;9.6805,-.1889,0;9.2768,.726,0;3.9735,-4.4685,0;3.3043,-5.2116,0;2.5272,-1.4181,0;3.4783,-1.1091,0;8.7656,-.5926,0;3.2304,-3.7994,0;3.4662,-2.6902,0;2.8483,1.7924,0;1.094,-4.2305,0;.9139,-5.0776,0;8.4552,1.1832,0;7.6629,.8336,0;4.3668,-1.4166,0;1.6772,-3.6562,0;13.2016,2.3846,0;
Duplicates	ChEBI177580_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177580_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177580_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177580_p0.sdf