CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189907_m2_s0_t1 (2532049)

Formula C₂₀H₂₉N₆O₄

MW 417.49

InChIKey CFABXDZIWNPZAY-WNZTVUMFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 1.8979

PSA 148.62

MR 110.602

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.04812

PM7_Total_Energy_ev -5134.44223

PM7_Electronic_Energy_ev -49688.10145

PM7_Dipole_Debye 16.11919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.794

PM7_LUMO_Energy_ev -7.145

PM7_COSMO_Area_square_ang 362.55

PM7_COSMO_Volue_cubic_ang 511.9

PM7_Electron_Affinity_ev 7.145

PM7_Ionization_Energy_ev 11.794

PM7_Energy_Gap_ev 4.649

PM7_Global_Hardness_ev 2.3245

PM7_Global_Softness_ev 0.4302000430200043

PM7_Chemical_Potential_ev -9.4695

PM7_Electronigativity_ev 9.4695

PM7_Back_Donation_Energy_ev -0.581125

PM7_Electrophilicity_ev 19.28832657560766

OPENEYE_Name (3~{R})-4-[[(1~{S})-1-[(1~{E})-1-[4-(benzylamino)-4-oxo-butylidene]tetrazole-1,4-diium-5-yl]-2-methyl-propyl]amino]-3-hydroxy-butanoate

SMILES c1ccc(cc1)CNC(=O)CCC=[N+]2C(=[NH+]N=N2)C(C(C)C)NCC(CC(=O)[O-])O

Canonical_SMILES O[C@H](CC(=O)O)CN[C@H](c1[nH]nn/n/1=C/CCC(=O)NCc1ccccc1)C(C)C

InChI 1/C20H28N6O4/c1-14(2)19(22-13-16(27)11-18(29)30)20-23-24-25-26(20)10-6-9-17(28)21-12-15-7-4-3-5-8-15/h3-5,7-8,10,14,16,19,22,27H,6,9,11-13H2,1-2H3,(H-,21,28,29,30)/p+1/fC20H29N6O4/h21,23H/q+1

InChI_3D 1S/C20H30N6O4/c1-14(2)19(22-13-16(27)11-18(29)30)20-23-24-25-26(20)10-6-9-17(28)21-12-15-7-4-3-5-8-15/h3-5,7-8,10,14,16,19,22-23,27H,6,9,11-13H2,1-2H3,(H,21,28)(H,29,30)/b26-10+/t16-,19+/m1/s1

AuxInfo 1/2/N:10,11,1,2,3,15,4,5,13,16,14,12,17,19,6,20,8,9,18,7,25,26,21,22,23,24,30,28,27,29/E:(1,2)(4,5)(7,8)(29,30)/F:m/E:m/CRV:26+1,30-1/rA:59cCCCCCCCCCCCCCCCCCCCCN+NNN+NNOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s8;s9;s13;s15;;s7;s10s11s18;s14s17;d7;s21;d22;s7w16s23;s8s12;s17s18;d9;d8;s9;s20;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s19;s20;s25;s26;s30;s21;/rC:6.8701,6.1054,0;6.8745,5.1054,0;6.0047,6.6066,0;6.0047,4.6014,0;5.1349,6.1026,0;5.1305,5.0975,0;;3.4016,3.0949,0;-5.172,-1.4759,0;-1.5938,1.5684,0;-2.8536,.9258,0;4.2653,4.5962,0;2.5363,2.5935,0;-4.194,-1.2676,0;1.671,2.0922,0;.8058,1.5909,0;-2.2379,-.8509,0;-.9512,.3086,0;-1.9024,.6172,0;-3.2159,-1.0593,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;3.4,4.0949,0;-1.2598,-.6426,0;-5.4806,-2.4271,0;4.2683,2.5962,0;-5.8415,-.7331,0;-3.0076,-2.0373,0;7.3027,6.356,0;7.3082,4.8566,0;6.0047,7.1066,0;6.007,4.1014,0;4.7023,6.3533,0;-1.1182,1.4141,0;-2.0694,1.7227,0;-1.4395,2.044,0;-2.6993,1.4014,0;-3.0079,.4502,0;-3.3292,1.0801,0;4.5159,4.1636,0;4.0146,5.0288,0;2.787,2.1609,0;2.2856,3.0262,0;-4.0898,-1.7566,0;-4.2981,-.7786,0;1.9217,1.6596,0;1.4204,2.5249,0;.3724,1.8402,0;-2.342,-.3619,0;-2.1337,-1.34,0;-.7969,.7842,0;-2.0567,.1416,0;-3.3201,-.5702,0;2.9666,4.3442,0;-.9251,-1.014,0;-3.379,-2.3721,0;.0121,-1.356,0;

Duplicates CHEMBL5189907_m2_s0_t1;CHEMBL5221937_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189907_m2_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189907_m2_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189907_m2_s0_t1.sdf

Formula	C₂₀H₂₉N₆O₄
MW	417.49
InChIKey	CFABXDZIWNPZAY-WNZTVUMFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	1.8979
PSA	148.62
MR	110.602
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.04812
PM7_Total_Energy_ev	-5134.44223
PM7_Electronic_Energy_ev	-49688.10145
PM7_Dipole_Debye	16.11919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.794
PM7_LUMO_Energy_ev	-7.145
PM7_COSMO_Area_square_ang	362.55
PM7_COSMO_Volue_cubic_ang	511.9
PM7_Electron_Affinity_ev	7.145
PM7_Ionization_Energy_ev	11.794
PM7_Energy_Gap_ev	4.649
PM7_Global_Hardness_ev	2.3245
PM7_Global_Softness_ev	0.4302000430200043
PM7_Chemical_Potential_ev	-9.4695
PM7_Electronigativity_ev	9.4695
PM7_Back_Donation_Energy_ev	-0.581125
PM7_Electrophilicity_ev	19.28832657560766
OPENEYE_Name	(3~{R})-4-[[(1~{S})-1-[(1~{E})-1-[4-(benzylamino)-4-oxo-butylidene]tetrazole-1,4-diium-5-yl]-2-methyl-propyl]amino]-3-hydroxy-butanoate
SMILES	c1ccc(cc1)CNC(=O)CCC=[N+]2C(=[NH+]N=N2)C(C(C)C)NCC(CC(=O)[O-])O
Canonical_SMILES	O[C@H](CC(=O)O)CN[C@H](c1[nH]nn/n/1=C/CCC(=O)NCc1ccccc1)C(C)C
InChI	1/C20H28N6O4/c1-14(2)19(22-13-16(27)11-18(29)30)20-23-24-25-26(20)10-6-9-17(28)21-12-15-7-4-3-5-8-15/h3-5,7-8,10,14,16,19,22,27H,6,9,11-13H2,1-2H3,(H-,21,28,29,30)/p+1/fC20H29N6O4/h21,23H/q+1
InChI_3D	1S/C20H30N6O4/c1-14(2)19(22-13-16(27)11-18(29)30)20-23-24-25-26(20)10-6-9-17(28)21-12-15-7-4-3-5-8-15/h3-5,7-8,10,14,16,19,22-23,27H,6,9,11-13H2,1-2H3,(H,21,28)(H,29,30)/b26-10+/t16-,19+/m1/s1
AuxInfo	1/2/N:10,11,1,2,3,15,4,5,13,16,14,12,17,19,6,20,8,9,18,7,25,26,21,22,23,24,30,28,27,29/E:(1,2)(4,5)(7,8)(29,30)/F:m/E:m/CRV:26+1,30-1/rA:59cCCCCCCCCCCCCCCCCCCCCN+NNN+NNOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s8;s9;s13;s15;;s7;s10s11s18;s14s17;d7;s21;d22;s7w16s23;s8s12;s17s18;d9;d8;s9;s20;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s19;s20;s25;s26;s30;s21;/rC:6.8701,6.1054,0;6.8745,5.1054,0;6.0047,6.6066,0;6.0047,4.6014,0;5.1349,6.1026,0;5.1305,5.0975,0;;3.4016,3.0949,0;-5.172,-1.4759,0;-1.5938,1.5684,0;-2.8536,.9258,0;4.2653,4.5962,0;2.5363,2.5935,0;-4.194,-1.2676,0;1.671,2.0922,0;.8058,1.5909,0;-2.2379,-.8509,0;-.9512,.3086,0;-1.9024,.6172,0;-3.2159,-1.0593,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;3.4,4.0949,0;-1.2598,-.6426,0;-5.4806,-2.4271,0;4.2683,2.5962,0;-5.8415,-.7331,0;-3.0076,-2.0373,0;7.3027,6.356,0;7.3082,4.8566,0;6.0047,7.1066,0;6.007,4.1014,0;4.7023,6.3533,0;-1.1182,1.4141,0;-2.0694,1.7227,0;-1.4395,2.044,0;-2.6993,1.4014,0;-3.0079,.4502,0;-3.3292,1.0801,0;4.5159,4.1636,0;4.0146,5.0288,0;2.787,2.1609,0;2.2856,3.0262,0;-4.0898,-1.7566,0;-4.2981,-.7786,0;1.9217,1.6596,0;1.4204,2.5249,0;.3724,1.8402,0;-2.342,-.3619,0;-2.1337,-1.34,0;-.7969,.7842,0;-2.0567,.1416,0;-3.3201,-.5702,0;2.9666,4.3442,0;-.9251,-1.014,0;-3.379,-2.3721,0;.0121,-1.356,0;
Duplicates	CHEMBL5189907_m2_s0_t1;CHEMBL5221937_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189907_m2_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189907_m2_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189907_m2_s0_t1.sdf