CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6320 (2747)

Formula C₃₃H₄₈N₄O₆

MW 596.77

InChIKey VKGRRZVYCXLHII-XUJUVXEQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 94

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 1.58

logP 4.6488

PSA 164.38

MR 174.067

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.84024

PM7_Total_Energy_ev -7221.62075

PM7_Electronic_Energy_ev -83520.70673

PM7_Dipole_Debye 6.09972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.69

PM7_LUMO_Energy_ev 0.559

PM7_COSMO_Area_square_ang 538.73

PM7_COSMO_Volue_cubic_ang 775.51

PM7_Electron_Affinity_ev -0.559

PM7_Ionization_Energy_ev 8.69

PM7_Energy_Gap_ev 9.249

PM7_Global_Hardness_ev 4.6245

PM7_Global_Softness_ev 0.21623959346956428

PM7_Chemical_Potential_ev -4.0655

PM7_Electronigativity_ev 4.0655

PM7_Back_Donation_Energy_ev -1.156125

PM7_Electrophilicity_ev 1.7870353822034815

OPENEYE_Name 3-[2-[[3-(2-carboxyethyl)-5-[[(2~{S},3~{R},4~{R})-3-ethyl-4-methyl-5-oxo-pyrrolidin-2-yl]methyl]-4-methyl-1~{H}-pyrrol-2-yl]methyl]-5-[[(2~{S},3~{R},4~{R})-4-ethyl-3-methyl-5-oxo-pyrrolidin-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid

SMILES c1(c(c([nH]c1CC2C(C(C(=O)N2)C)CC)Cc3c(c(c([nH]3)CC4C(C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C

Canonical_SMILES CC[C@H]1C(=O)N[C@H]([C@@H]1C)Cc1[nH]c(c(c1C)CCC(=O)O)Cc1[nH]c(c(c1CCC(=O)O)C)C[C@@H]1NC(=O)[C@@H]([C@H]1CC)C

InChI 1/C33H48N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h16,19-21,26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/f/h36-38,40H

InChI_3D 1S/C33H48N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h16,19-21,26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/t16-,19-,20-,21-,26+,27+/m1/s1

AuxInfo 1/1/N:24,23,22,20,19,21,33,32,26,25,31,30,29,28,27,16,2,1,13,15,14,4,3,6,5,18,17,8,7,12,11,9,10,35,34,37,36,41,43,40,42,38,39/E:(38,39)(40,41)/F:24,23,22,20,19,21,33,32,26,25,31,30,29,28,27,16,2,1,13,15,14,4,3,6,5,18,17,8,7,12,11,9,10,35,34,37,36,43,41,42,40,38,39/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;;;s9;s10;s13;s14;s15;s16;s1;s2;s13;s16;;;s3;s4;s7s8;s5s17;s6s18;s11s25;s12s26;s14s23;s15s24;s5s7;s6s8;s9s17;s10s18;d9;d10;d11;d12;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s42;s43;/rC:;4.5296,2.519,0;1.0015,0,0;3.5281,2.519,0;-.3065,.9518,0;4.8361,1.5672,0;1.3133,.9518,0;3.2163,1.5672,0;-3.2614,3.3844,0;8.6563,1.8015,0;2.7619,-2.4292,0;1.7677,4.9481,0;-4.1279,2.8855,0;9.0648,.8888,0;-3.9182,1.9061,0;8.3201,.2192,0;-2.9223,1.8005,0;7.4518,.7184,0;-.5888,-.8082,0;5.1184,3.3272,0;-4.8393,4.4844,0;7.2928,-1.1976,0;11.4449,2.2664,0;-3.9186,-.8439,0;1.5883,-.8097,0;2.9413,3.3287,0;2.2648,1.2595,0;-1.2577,1.2604,0;5.7873,1.2585,0;2.1751,-1.6195,0;2.3545,4.1384,0;10.5794,1.7655,0;-3.9185,.1561,0;.5008,1.5426,0;4.0288,.9764,0;-2.5146,2.7187,0;7.661,1.701,0;-3.1587,4.3791,0;9.1572,2.667,0;2.3541,-3.3422,0;2.1755,5.8612,0;3.7566,-2.3258,0;.773,4.8448,0;-4.6033,2.7307,0;9.3588,.4844,0;-4.4155,1.8535,0;8.6917,-.1153,0;-3.0263,1.3115,0;7.249,.2615,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;4.7143,3.6216,0;5.5225,3.0328,0;5.4128,3.7313,0;-4.3824,4.6876,0;-5.2961,4.2811,0;-5.0425,4.9412,0;6.888,-.9041,0;7.6976,-1.4911,0;6.9993,-1.6024,0;11.6953,1.8337,0;11.1944,2.6992,0;11.8776,2.5169,0;-3.4186,-.8439,0;-4.4186,-.8438,0;-3.9187,-1.3439,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.5364,3.0353,0;3.3461,3.6221,0;2.4186,.7837,0;2.1109,1.7352,0;-1.412,.7848,0;-1.1034,1.736,0;5.9416,1.7341,0;5.6329,.783,0;1.7703,-1.9129,0;2.58,-1.326,0;2.7593,4.4318,0;1.9496,3.845,0;10.8299,1.3328,0;10.3289,2.1982,0;-3.4185,.1561,0;-4.4185,.1562,0;.5,2.0426,0;4.0295,.4764,0;-2.0259,2.8241,0;7.3272,2.0733,0;4.05,-2.7307,0;.4796,5.2497,0;

Duplicates ChEBI6320

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6320.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6320.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6320.sdf

Formula	C₃₃H₄₈N₄O₆
MW	596.77
InChIKey	VKGRRZVYCXLHII-XUJUVXEQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	94
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	1.58
logP	4.6488
PSA	164.38
MR	174.067
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.84024
PM7_Total_Energy_ev	-7221.62075
PM7_Electronic_Energy_ev	-83520.70673
PM7_Dipole_Debye	6.09972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.69
PM7_LUMO_Energy_ev	0.559
PM7_COSMO_Area_square_ang	538.73
PM7_COSMO_Volue_cubic_ang	775.51
PM7_Electron_Affinity_ev	-0.559
PM7_Ionization_Energy_ev	8.69
PM7_Energy_Gap_ev	9.249
PM7_Global_Hardness_ev	4.6245
PM7_Global_Softness_ev	0.21623959346956428
PM7_Chemical_Potential_ev	-4.0655
PM7_Electronigativity_ev	4.0655
PM7_Back_Donation_Energy_ev	-1.156125
PM7_Electrophilicity_ev	1.7870353822034815
OPENEYE_Name	3-[2-[[3-(2-carboxyethyl)-5-[[(2~{S},3~{R},4~{R})-3-ethyl-4-methyl-5-oxo-pyrrolidin-2-yl]methyl]-4-methyl-1~{H}-pyrrol-2-yl]methyl]-5-[[(2~{S},3~{R},4~{R})-4-ethyl-3-methyl-5-oxo-pyrrolidin-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
SMILES	c1(c(c([nH]c1CC2C(C(C(=O)N2)C)CC)Cc3c(c(c([nH]3)CC4C(C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C
Canonical_SMILES	CC[C@H]1C(=O)N[C@H]([C@@H]1C)Cc1[nH]c(c(c1C)CCC(=O)O)Cc1[nH]c(c(c1CCC(=O)O)C)C[C@@H]1NC(=O)[C@@H]([C@H]1CC)C
InChI	1/C33H48N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h16,19-21,26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/f/h36-38,40H
InChI_3D	1S/C33H48N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h16,19-21,26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/t16-,19-,20-,21-,26+,27+/m1/s1
AuxInfo	1/1/N:24,23,22,20,19,21,33,32,26,25,31,30,29,28,27,16,2,1,13,15,14,4,3,6,5,18,17,8,7,12,11,9,10,35,34,37,36,41,43,40,42,38,39/E:(38,39)(40,41)/F:24,23,22,20,19,21,33,32,26,25,31,30,29,28,27,16,2,1,13,15,14,4,3,6,5,18,17,8,7,12,11,9,10,35,34,37,36,43,41,42,40,38,39/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;;;s9;s10;s13;s14;s15;s16;s1;s2;s13;s16;;;s3;s4;s7s8;s5s17;s6s18;s11s25;s12s26;s14s23;s15s24;s5s7;s6s8;s9s17;s10s18;d9;d10;d11;d12;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s42;s43;/rC:;4.5296,2.519,0;1.0015,0,0;3.5281,2.519,0;-.3065,.9518,0;4.8361,1.5672,0;1.3133,.9518,0;3.2163,1.5672,0;-3.2614,3.3844,0;8.6563,1.8015,0;2.7619,-2.4292,0;1.7677,4.9481,0;-4.1279,2.8855,0;9.0648,.8888,0;-3.9182,1.9061,0;8.3201,.2192,0;-2.9223,1.8005,0;7.4518,.7184,0;-.5888,-.8082,0;5.1184,3.3272,0;-4.8393,4.4844,0;7.2928,-1.1976,0;11.4449,2.2664,0;-3.9186,-.8439,0;1.5883,-.8097,0;2.9413,3.3287,0;2.2648,1.2595,0;-1.2577,1.2604,0;5.7873,1.2585,0;2.1751,-1.6195,0;2.3545,4.1384,0;10.5794,1.7655,0;-3.9185,.1561,0;.5008,1.5426,0;4.0288,.9764,0;-2.5146,2.7187,0;7.661,1.701,0;-3.1587,4.3791,0;9.1572,2.667,0;2.3541,-3.3422,0;2.1755,5.8612,0;3.7566,-2.3258,0;.773,4.8448,0;-4.6033,2.7307,0;9.3588,.4844,0;-4.4155,1.8535,0;8.6917,-.1153,0;-3.0263,1.3115,0;7.249,.2615,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;4.7143,3.6216,0;5.5225,3.0328,0;5.4128,3.7313,0;-4.3824,4.6876,0;-5.2961,4.2811,0;-5.0425,4.9412,0;6.888,-.9041,0;7.6976,-1.4911,0;6.9993,-1.6024,0;11.6953,1.8337,0;11.1944,2.6992,0;11.8776,2.5169,0;-3.4186,-.8439,0;-4.4186,-.8438,0;-3.9187,-1.3439,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.5364,3.0353,0;3.3461,3.6221,0;2.4186,.7837,0;2.1109,1.7352,0;-1.412,.7848,0;-1.1034,1.736,0;5.9416,1.7341,0;5.6329,.783,0;1.7703,-1.9129,0;2.58,-1.326,0;2.7593,4.4318,0;1.9496,3.845,0;10.8299,1.3328,0;10.3289,2.1982,0;-3.4185,.1561,0;-4.4185,.1562,0;.5,2.0426,0;4.0295,.4764,0;-2.0259,2.8241,0;7.3272,2.0733,0;4.05,-2.7307,0;.4796,5.2497,0;
Duplicates	ChEBI6320
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6320.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6320.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6320.sdf