CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100063_p7 (66)

Formula C₁₉H₃₂N₃O₆

MW 398.48

InChIKey PVTGPGODYMYICV-BYNUJFINNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 62

Rotat_Bonds 16

Unbranched_Chain 8

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.89

logP 0.7552

PSA 131.83

MR 113.347

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -326.81647

PM7_Total_Energy_ev -5099.87525

PM7_Electronic_Energy_ev -42639.05639

PM7_Dipole_Debye 6.08824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.767

PM7_LUMO_Energy_ev 2.598

PM7_COSMO_Area_square_ang 435.96

PM7_COSMO_Volue_cubic_ang 500.23

PM7_Electron_Affinity_ev -2.598

PM7_Ionization_Energy_ev 5.767

PM7_Energy_Gap_ev 8.365

PM7_Global_Hardness_ev 4.1825

PM7_Global_Softness_ev 0.2390914524805738

PM7_Chemical_Potential_ev -1.5845

PM7_Electronigativity_ev 1.5845

PM7_Back_Donation_Energy_ev -1.045625

PM7_Electrophilicity_ev 0.3001363120143455

OPENEYE_Name (4~{S})-3-[(2~{S})-2-[[(1~{S})-1-carboxylatononyl]ammonio]butanoyl]-1-methyl-2-oxo-imidazolidine-4-carboxylate

SMILES C1(=O)N(C(CN1C)C(=O)[O-])C(=O)C(CC)[NH2+]C(C(=O)[O-])CCCCCCCC

Canonical_SMILES CCCCCCCC[C@@H](C(=O)O)[NH2+][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)/p-1/fC19H32N3O6/h20H/q-1

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)/p+1/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:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCNNN+OOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:1.3131,.9519,0;-1.9057,.2411,0;.4992,2.5426,0;3.5963,3.1813,0;;-.3065,.9519,0;10.017,8.0572,0;.3618,4.7744,0;1.5883,-.8097,0;9.1518,7.5558,0;.8631,3.9092,0;8.2865,7.0545,0;7.4213,6.5532,0;6.556,6.0519,0;5.6907,5.5505,0;4.8255,5.0492,0;3.9602,4.5479,0;1.3644,3.0439,0;3.095,4.0466,0;.5007,1.5426,0;1.0014,0,0;2.2297,3.5452,0;2.2646,1.2597,0;-2.7143,.8294,0;-.3676,3.0413,0;3.0976,2.3145,0;-2.0108,-.7533,0;4.5963,3.1828,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;10.2677,7.6245,0;9.7664,8.4898,0;10.4497,8.3078,0;-.0708,4.5238,0;.7944,5.0251,0;.1111,5.2071,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.8817,-1.2145,0;8.9011,7.9885,0;9.4024,7.1232,0;1.2957,4.1598,0;.4305,3.6585,0;8.0359,7.4871,0;8.5372,6.6219,0;7.1706,6.9858,0;7.6719,6.1206,0;6.8067,5.6192,0;6.3053,6.4845,0;5.9414,5.1179,0;5.4401,5.9832,0;5.0761,4.6166,0;4.5748,5.4818,0;4.2109,4.1153,0;3.7096,4.9805,0;1.6151,2.6113,0;2.8443,4.4792,0;1.979,3.9779,0;2.4804,3.1126,0;

Duplicates CHEMBL100063_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100063_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100063_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100063_p7.sdf

Formula	C₁₉H₃₂N₃O₆
MW	398.48
InChIKey	PVTGPGODYMYICV-BYNUJFINNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	62
Rotat_Bonds	16
Unbranched_Chain	8
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.89
logP	0.7552
PSA	131.83
MR	113.347
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-326.81647
PM7_Total_Energy_ev	-5099.87525
PM7_Electronic_Energy_ev	-42639.05639
PM7_Dipole_Debye	6.08824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.767
PM7_LUMO_Energy_ev	2.598
PM7_COSMO_Area_square_ang	435.96
PM7_COSMO_Volue_cubic_ang	500.23
PM7_Electron_Affinity_ev	-2.598
PM7_Ionization_Energy_ev	5.767
PM7_Energy_Gap_ev	8.365
PM7_Global_Hardness_ev	4.1825
PM7_Global_Softness_ev	0.2390914524805738
PM7_Chemical_Potential_ev	-1.5845
PM7_Electronigativity_ev	1.5845
PM7_Back_Donation_Energy_ev	-1.045625
PM7_Electrophilicity_ev	0.3001363120143455
OPENEYE_Name	(4~{S})-3-[(2~{S})-2-[[(1~{S})-1-carboxylatononyl]ammonio]butanoyl]-1-methyl-2-oxo-imidazolidine-4-carboxylate
SMILES	C1(=O)N(C(CN1C)C(=O)[O-])C(=O)C(CC)[NH2+]C(C(=O)[O-])CCCCCCCC
Canonical_SMILES	CCCCCCCC[C@@H](C(=O)O)[NH2+][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)/p-1/fC19H32N3O6/h20H/q-1
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)/p+1/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:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCNNN+OOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:1.3131,.9519,0;-1.9057,.2411,0;.4992,2.5426,0;3.5963,3.1813,0;;-.3065,.9519,0;10.017,8.0572,0;.3618,4.7744,0;1.5883,-.8097,0;9.1518,7.5558,0;.8631,3.9092,0;8.2865,7.0545,0;7.4213,6.5532,0;6.556,6.0519,0;5.6907,5.5505,0;4.8255,5.0492,0;3.9602,4.5479,0;1.3644,3.0439,0;3.095,4.0466,0;.5007,1.5426,0;1.0014,0,0;2.2297,3.5452,0;2.2646,1.2597,0;-2.7143,.8294,0;-.3676,3.0413,0;3.0976,2.3145,0;-2.0108,-.7533,0;4.5963,3.1828,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;10.2677,7.6245,0;9.7664,8.4898,0;10.4497,8.3078,0;-.0708,4.5238,0;.7944,5.0251,0;.1111,5.2071,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.8817,-1.2145,0;8.9011,7.9885,0;9.4024,7.1232,0;1.2957,4.1598,0;.4305,3.6585,0;8.0359,7.4871,0;8.5372,6.6219,0;7.1706,6.9858,0;7.6719,6.1206,0;6.8067,5.6192,0;6.3053,6.4845,0;5.9414,5.1179,0;5.4401,5.9832,0;5.0761,4.6166,0;4.5748,5.4818,0;4.2109,4.1153,0;3.7096,4.9805,0;1.6151,2.6113,0;2.8443,4.4792,0;1.979,3.9779,0;2.4804,3.1126,0;
Duplicates	CHEMBL100063_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100063_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100063_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100063_p7.sdf