CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100063_p0 (65)

Formula C₁₉H₃₃N₃O₆

MW 399.49

InChIKey PVTGPGODYMYICV-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 16

Unbranched_Chain 8

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.31

logP 2.1723

PSA 127.25

MR 112.089

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.89125

PM7_Total_Energy_ev -5111.58562

PM7_Electronic_Energy_ev -42775.72755

PM7_Dipole_Debye 6.3385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.502

PM7_LUMO_Energy_ev 0.03

PM7_COSMO_Area_square_ang 440.51

PM7_COSMO_Volue_cubic_ang 507.49

PM7_Electron_Affinity_ev -0.03

PM7_Ionization_Energy_ev 9.502

PM7_Energy_Gap_ev 9.532

PM7_Global_Hardness_ev 4.766

PM7_Global_Softness_ev 0.209819555182543

PM7_Chemical_Potential_ev -4.736

PM7_Electronigativity_ev 4.736

PM7_Back_Donation_Energy_ev -1.1915

PM7_Electrophilicity_ev 2.353094418799832

OPENEYE_Name (4~{S})-3-[(2~{S})-2-[[(1~{S})-1-carboxynonyl]amino]butanoyl]-1-methyl-2-oxo-imidazolidine-4-carboxylic acid

SMILES C1(=O)N(C(CN1C)C(=O)O)C(=O)C(CC)NC(C(=O)O)CCCCCCCC

Canonical_SMILES CCCCCCCC[C@@H](C(=O)O)N[C@H](C(=O)N1[C@@H](CN(C1=O)C)C(=O)O)CC

InChI 1/C19H33N3O6/c1-4-6-7-8-9-10-11-14(17(24)25)20-13(5-2)16(23)22-15(18(26)27)12-21(3)19(22)28/h13-15,20H,4-12H2,1-3H3,(H,24,25)(H,26,27)/f/h24,26H

InChI_3D 1S/C19H33N3O6/c1-4-6-7-8-9-10-11-14(17(24)25)20-13(5-2)16(23)22-15(18(26)27)12-21(3)19(22)28/h13-15,20H,4-12H2,1-3H3,(H,24,25)(H,26,27)/t13-,14-,15-/m0/s1

AuxInfo 1/1/N:7,8,9,10,11,12,13,14,15,16,17,5,18,19,6,3,4,2,1,22,21,20,25,26,28,24,27,23/E:(24,25)(26,27)/F:7,8,9,10,11,12,13,14,15,16,17,5,18,19,6,3,4,2,1,22,21,20,25,28,26,27,24,23/rA:61cCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;;;s7;s8;s10;s12;s13;s14;s15;s16;s3s11;s4s17;s1s3s6;s1s5s9;s18s19;d1;d2;d3;d4;s2;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s22;s27;s28;/rC:1.3131,.9519,0;-1.9057,.2411,0;.498,3.2926,0;-.1365,3.6577,0;;-.3065,.9519,0;-6.1411,6.6485,0;3.0938,4.7966,0;1.5883,-.8097,0;-5.1411,6.65,0;2.2285,4.2952,0;-4.1411,6.6515,0;-3.1411,6.6531,0;-2.1411,6.6546,0;-1.1411,6.6561,0;-.1411,6.6577,0;-.1396,5.6577,0;1.3633,3.7939,0;-.138,4.6577,0;.5007,1.5426,0;1.0014,0,0;.862,4.6592,0;2.2646,1.2597,0;-2.7143,.8294,0;-.3688,3.7913,0;.7303,3.159,0;-2.0108,-.7533,0;-1.0018,3.1563,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-6.1403,6.1485,0;-6.1419,7.1485,0;-6.6411,6.6477,0;2.8431,5.2292,0;3.3445,4.3639,0;3.5264,5.0472,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.8817,-1.2145,0;-5.1419,7.15,0;-5.1403,6.15,0;2.4792,3.8626,0;1.9779,4.7279,0;-4.1419,7.1515,0;-4.1403,6.1515,0;-3.1419,7.1531,0;-3.1403,6.1531,0;-2.1419,7.1546,0;-2.1403,6.1546,0;-1.1419,7.1561,0;-1.1403,6.1561,0;-.1419,7.1577,0;.3589,6.6584,0;-.6396,5.6569,0;.3604,5.6584,0;1.6139,3.3613,0;-.638,4.6569,0;1.1113,5.0926,0;-2.4677,-.9564,0;-1.4352,3.4057,0;

Duplicates CHEMBL100063_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100063_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100063_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100063_p0.sdf

Formula	C₁₉H₃₃N₃O₆
MW	399.49
InChIKey	PVTGPGODYMYICV-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	16
Unbranched_Chain	8
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.31
logP	2.1723
PSA	127.25
MR	112.089
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.89125
PM7_Total_Energy_ev	-5111.58562
PM7_Electronic_Energy_ev	-42775.72755
PM7_Dipole_Debye	6.3385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.502
PM7_LUMO_Energy_ev	0.03
PM7_COSMO_Area_square_ang	440.51
PM7_COSMO_Volue_cubic_ang	507.49
PM7_Electron_Affinity_ev	-0.03
PM7_Ionization_Energy_ev	9.502
PM7_Energy_Gap_ev	9.532
PM7_Global_Hardness_ev	4.766
PM7_Global_Softness_ev	0.209819555182543
PM7_Chemical_Potential_ev	-4.736
PM7_Electronigativity_ev	4.736
PM7_Back_Donation_Energy_ev	-1.1915
PM7_Electrophilicity_ev	2.353094418799832
OPENEYE_Name	(4~{S})-3-[(2~{S})-2-[[(1~{S})-1-carboxynonyl]amino]butanoyl]-1-methyl-2-oxo-imidazolidine-4-carboxylic acid
SMILES	C1(=O)N(C(CN1C)C(=O)O)C(=O)C(CC)NC(C(=O)O)CCCCCCCC
Canonical_SMILES	CCCCCCCC[C@@H](C(=O)O)N[C@H](C(=O)N1[C@@H](CN(C1=O)C)C(=O)O)CC
InChI	1/C19H33N3O6/c1-4-6-7-8-9-10-11-14(17(24)25)20-13(5-2)16(23)22-15(18(26)27)12-21(3)19(22)28/h13-15,20H,4-12H2,1-3H3,(H,24,25)(H,26,27)/f/h24,26H
InChI_3D	1S/C19H33N3O6/c1-4-6-7-8-9-10-11-14(17(24)25)20-13(5-2)16(23)22-15(18(26)27)12-21(3)19(22)28/h13-15,20H,4-12H2,1-3H3,(H,24,25)(H,26,27)/t13-,14-,15-/m0/s1
AuxInfo	1/1/N:7,8,9,10,11,12,13,14,15,16,17,5,18,19,6,3,4,2,1,22,21,20,25,26,28,24,27,23/E:(24,25)(26,27)/F:7,8,9,10,11,12,13,14,15,16,17,5,18,19,6,3,4,2,1,22,21,20,25,28,26,27,24,23/rA:61cCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;;;s7;s8;s10;s12;s13;s14;s15;s16;s3s11;s4s17;s1s3s6;s1s5s9;s18s19;d1;d2;d3;d4;s2;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s22;s27;s28;/rC:1.3131,.9519,0;-1.9057,.2411,0;.498,3.2926,0;-.1365,3.6577,0;;-.3065,.9519,0;-6.1411,6.6485,0;3.0938,4.7966,0;1.5883,-.8097,0;-5.1411,6.65,0;2.2285,4.2952,0;-4.1411,6.6515,0;-3.1411,6.6531,0;-2.1411,6.6546,0;-1.1411,6.6561,0;-.1411,6.6577,0;-.1396,5.6577,0;1.3633,3.7939,0;-.138,4.6577,0;.5007,1.5426,0;1.0014,0,0;.862,4.6592,0;2.2646,1.2597,0;-2.7143,.8294,0;-.3688,3.7913,0;.7303,3.159,0;-2.0108,-.7533,0;-1.0018,3.1563,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-6.1403,6.1485,0;-6.1419,7.1485,0;-6.6411,6.6477,0;2.8431,5.2292,0;3.3445,4.3639,0;3.5264,5.0472,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.8817,-1.2145,0;-5.1419,7.15,0;-5.1403,6.15,0;2.4792,3.8626,0;1.9779,4.7279,0;-4.1419,7.1515,0;-4.1403,6.1515,0;-3.1419,7.1531,0;-3.1403,6.1531,0;-2.1419,7.1546,0;-2.1403,6.1546,0;-1.1419,7.1561,0;-1.1403,6.1561,0;-.1419,7.1577,0;.3589,6.6584,0;-.6396,5.6569,0;.3604,5.6584,0;1.6139,3.3613,0;-.638,4.6569,0;1.1113,5.0926,0;-2.4677,-.9564,0;-1.4352,3.4057,0;
Duplicates	CHEMBL100063_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100063_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100063_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100063_p0.sdf