CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177741_p7 (94002)

Formula C₂₈H₃₆N₅O₅

MW 522.62

InChIKey LSQXZIUREIDSHZ-WPFCXSBYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.03

logP 0.707

PSA 160.68

MR 149.691

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.58331

PM7_Total_Energy_ev -6327.55054

PM7_Electronic_Energy_ev -65880.25016

PM7_Dipole_Debye 17.55838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.165

PM7_LUMO_Energy_ev -3.467

PM7_COSMO_Area_square_ang 476.77

PM7_COSMO_Volue_cubic_ang 640.85

PM7_Electron_Affinity_ev 3.467

PM7_Ionization_Energy_ev 11.165

PM7_Energy_Gap_ev 7.698

PM7_Global_Hardness_ev 3.849

PM7_Global_Softness_ev 0.2598077422707197

PM7_Chemical_Potential_ev -7.316

PM7_Electronigativity_ev 7.316

PM7_Back_Donation_Energy_ev -0.96225

PM7_Electrophilicity_ev 6.952956092491556

OPENEYE_Name [(1~{S})-2-[(2~{S})-2-[[(1~{S})-1-benzyl-2-[(2~{S})-2-carbamoylpyrrolidin-1-yl]-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)N)NC(=O)C3CCCN3C(=O)C(Cc4ccc(cc4)O)[NH3+]

Canonical_SMILES Oc1ccc(cc1)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1ccccc1)[NH3+]

InChI 1/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)/p+1/fC28H36N5O5/h29,31H,30H2/q+1

InChI_3D 1S/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)/p+1/t21-,22-,23-,24-/m0/s1

AuxInfo 1/1/N:1,2,3,17,18,4,5,19,20,6,7,8,9,21,22,26,25,10,11,12,27,28,23,24,13,14,15,16,32,31,33,29,30,38,34,35,36,37/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;s17;s18;s17;s18;s13s19;s14s20;s10;s11;s15s26;s16s25;s16s21s23;s15s22s24;s13;s27;s14s28;d13;d14;d15;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s28;s31;s31;s32;s32;s33;s38;s32;/rC:1.6312,7.2674,0;.6312,7.2688,0;2.1351,6.4036,0;.1299,6.3975,0;1.6338,5.5323,0;-5.7806,-1.0502,0;-6.6465,.4533,0;-6.6516,-1.5519,0;-7.5175,-.0484,0;.6287,5.5249,0;-5.7824,-.0502,0;-7.5245,-1.0535,0;2.9108,.2372,0;-1.8673,2.923,0;-3.1827,1.447,0;.4981,3.2926,0;;-3.6824,4.7394,0;1.0015,0,0;-2.6809,4.7399,0;-.3065,.9518,0;-3.9885,3.7875,0;1.3133,.9518,0;-2.3687,3.7882,0;.13,4.6581,0;-4.9159,.4489,0;-4.0493,.948,0;-.3687,3.7913,0;.5008,1.5426,0;-3.1809,3.197,0;3.7208,.8236,0;-3.5502,.0814,0;-.8673,2.9245,0;3.0136,-.7575,0;-2.366,2.0562,0;-2.3173,.9461,0;1.3634,3.7939,0;-8.3911,-1.5526,0;1.8806,7.7008,0;.3812,7.7018,0;2.6351,6.4051,0;-.3701,6.3982,0;1.8857,5.1004,0;-5.3475,-1.3001,0;-6.6452,.9533,0;-6.6507,-2.0519,0;-7.9496,.2033,0;.0518,-.4973,0;-.4893,-.1031,0;-3.6308,5.2367,0;-4.1717,4.8423,0;1.4904,-.1047,0;.9488,-.4972,0;-2.192,4.8448,0;-2.7338,5.2371,0;-.7634,.7487,0;-.5571,1.3845,0;-4.4455,3.9903,0;-4.2389,3.3547,0;1.5638,1.3845,0;-1.9123,3.9926,0;-.3034,4.9074,0;.5634,4.4087,0;-5.1654,.8822,0;-4.6663,.0156,0;-4.2988,1.3812,0;-.8021,4.0406,0;3.6694,1.321,0;4.1772,.6194,0;-3.1169,.3309,0;-3.9835,-.1681,0;-.6167,2.4919,0;-8.3916,-2.0526,0;-3.3007,-.3519,0;

Duplicates ChEBI177741_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177741_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177741_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177741_p7.sdf

Formula	C₂₈H₃₆N₅O₅
MW	522.62
InChIKey	LSQXZIUREIDSHZ-WPFCXSBYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.03
logP	0.707
PSA	160.68
MR	149.691
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.58331
PM7_Total_Energy_ev	-6327.55054
PM7_Electronic_Energy_ev	-65880.25016
PM7_Dipole_Debye	17.55838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.165
PM7_LUMO_Energy_ev	-3.467
PM7_COSMO_Area_square_ang	476.77
PM7_COSMO_Volue_cubic_ang	640.85
PM7_Electron_Affinity_ev	3.467
PM7_Ionization_Energy_ev	11.165
PM7_Energy_Gap_ev	7.698
PM7_Global_Hardness_ev	3.849
PM7_Global_Softness_ev	0.2598077422707197
PM7_Chemical_Potential_ev	-7.316
PM7_Electronigativity_ev	7.316
PM7_Back_Donation_Energy_ev	-0.96225
PM7_Electrophilicity_ev	6.952956092491556
OPENEYE_Name	[(1~{S})-2-[(2~{S})-2-[[(1~{S})-1-benzyl-2-[(2~{S})-2-carbamoylpyrrolidin-1-yl]-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)N)NC(=O)C3CCCN3C(=O)C(Cc4ccc(cc4)O)[NH3+]
Canonical_SMILES	Oc1ccc(cc1)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1ccccc1)[NH3+]
InChI	1/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)/p+1/fC28H36N5O5/h29,31H,30H2/q+1
InChI_3D	1S/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)/p+1/t21-,22-,23-,24-/m0/s1
AuxInfo	1/1/N:1,2,3,17,18,4,5,19,20,6,7,8,9,21,22,26,25,10,11,12,27,28,23,24,13,14,15,16,32,31,33,29,30,38,34,35,36,37/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;s17;s18;s17;s18;s13s19;s14s20;s10;s11;s15s26;s16s25;s16s21s23;s15s22s24;s13;s27;s14s28;d13;d14;d15;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s28;s31;s31;s32;s32;s33;s38;s32;/rC:1.6312,7.2674,0;.6312,7.2688,0;2.1351,6.4036,0;.1299,6.3975,0;1.6338,5.5323,0;-5.7806,-1.0502,0;-6.6465,.4533,0;-6.6516,-1.5519,0;-7.5175,-.0484,0;.6287,5.5249,0;-5.7824,-.0502,0;-7.5245,-1.0535,0;2.9108,.2372,0;-1.8673,2.923,0;-3.1827,1.447,0;.4981,3.2926,0;;-3.6824,4.7394,0;1.0015,0,0;-2.6809,4.7399,0;-.3065,.9518,0;-3.9885,3.7875,0;1.3133,.9518,0;-2.3687,3.7882,0;.13,4.6581,0;-4.9159,.4489,0;-4.0493,.948,0;-.3687,3.7913,0;.5008,1.5426,0;-3.1809,3.197,0;3.7208,.8236,0;-3.5502,.0814,0;-.8673,2.9245,0;3.0136,-.7575,0;-2.366,2.0562,0;-2.3173,.9461,0;1.3634,3.7939,0;-8.3911,-1.5526,0;1.8806,7.7008,0;.3812,7.7018,0;2.6351,6.4051,0;-.3701,6.3982,0;1.8857,5.1004,0;-5.3475,-1.3001,0;-6.6452,.9533,0;-6.6507,-2.0519,0;-7.9496,.2033,0;.0518,-.4973,0;-.4893,-.1031,0;-3.6308,5.2367,0;-4.1717,4.8423,0;1.4904,-.1047,0;.9488,-.4972,0;-2.192,4.8448,0;-2.7338,5.2371,0;-.7634,.7487,0;-.5571,1.3845,0;-4.4455,3.9903,0;-4.2389,3.3547,0;1.5638,1.3845,0;-1.9123,3.9926,0;-.3034,4.9074,0;.5634,4.4087,0;-5.1654,.8822,0;-4.6663,.0156,0;-4.2988,1.3812,0;-.8021,4.0406,0;3.6694,1.321,0;4.1772,.6194,0;-3.1169,.3309,0;-3.9835,-.1681,0;-.6167,2.4919,0;-8.3916,-2.0526,0;-3.3007,-.3519,0;
Duplicates	ChEBI177741_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177741_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177741_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177741_p7.sdf