CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187240_m2_s0_t1 (2529136)

Formula C₁₈H₂₅N₆O₄

MW 389.43

InChIKey RTFDIRGVVJMYOC-RBPRTSGFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 14

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 2.94

logP 1.2618

PSA 148.62

MR 100.988

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.14999

PM7_Total_Energy_ev -4834.6718

PM7_Electronic_Energy_ev -42935.93513

PM7_Dipole_Debye 18.11678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.675

PM7_LUMO_Energy_ev -7.212

PM7_COSMO_Area_square_ang 363.15

PM7_COSMO_Volue_cubic_ang 471.19

PM7_Electron_Affinity_ev 7.212

PM7_Ionization_Energy_ev 11.675

PM7_Energy_Gap_ev 4.463

PM7_Global_Hardness_ev 2.2315

PM7_Global_Softness_ev 0.44812906116961687

PM7_Chemical_Potential_ev -9.4435

PM7_Electronigativity_ev 9.4435

PM7_Back_Donation_Energy_ev -0.557875

PM7_Electrophilicity_ev 19.98200588169393

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

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

InChI 1/C18H24N6O4/c1-13(19-12-15(25)10-17(27)28)18-21-22-23-24(18)9-5-8-16(26)20-11-14-6-3-2-4-7-14/h2-4,6-7,9,13,15,19,25H,5,8,10-12H2,1H3,(H-,20,26,27,28)/p+1/fC18H25N6O4/h20-21H/q+1

InChI_3D 1S/C18H26N6O4/c1-13(19-12-15(25)10-17(27)28)18-21-22-23-24(18)9-5-8-16(26)20-11-14-6-3-2-4-7-14/h2-4,6-7,9,13,15,19,21,25H,5,8,10-12H2,1H3,(H,20,26)(H,27,28)/b24-9+/t13-,15+/m0/s1

AuxInfo 1/2/N:10,1,2,3,14,4,5,12,15,13,11,16,17,6,18,8,9,7,24,23,19,20,21,22,28,26,25,27/E:(3,4)(6,7)(27,28)/F:m/E:m/CRV:24+1,28-1/rA:53cCCCCCCCCCCCCCCCCCCN+NNN+NNOOO-OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6;s8;s9;s12;s14;;s7s10;s13s16;d7;s19;d20;s7w15s21;s8s11;s16s17;d9;d8;s9;s18;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s18;s23;s24;s28;s19;/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;-3.4491,4.7609,0;-1.9732,-.4111,0;4.2653,4.5962,0;2.5363,2.5935,0;-3.2408,3.7828,0;1.671,2.0922,0;.8058,1.5909,0;-2.8241,1.8267,0;-1.6646,.5401,0;-3.0325,2.8048,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;3.4,4.0949,0;-2.6158,.8487,0;-2.7063,5.4303,0;4.2683,2.5962,0;-4.4003,5.0695,0;-2.0544,3.0131,0;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;-1.4976,-.5654,0;-2.1275,-.8867,0;-2.4488,-.2568,0;4.5159,4.1636,0;4.0146,5.0288,0;2.787,2.1609,0;2.2856,3.0262,0;-2.7518,3.887,0;-3.7298,3.6787,0;1.9217,1.6596,0;1.4204,2.5249,0;.3724,1.8402,0;-2.3351,1.9309,0;-3.3131,1.7225,0;-1.5103,1.0156,0;-3.5215,2.7006,0;2.9666,4.3442,0;-2.9872,.5139,0;-1.9001,3.4887,0;.0121,-1.356,0;

Duplicates CHEMBL5187240_m2_s0_t1;CHEMBL5221746_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187240_m2_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187240_m2_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187240_m2_s0_t1.sdf

Formula	C₁₈H₂₅N₆O₄
MW	389.43
InChIKey	RTFDIRGVVJMYOC-RBPRTSGFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	14
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	2.94
logP	1.2618
PSA	148.62
MR	100.988
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.14999
PM7_Total_Energy_ev	-4834.6718
PM7_Electronic_Energy_ev	-42935.93513
PM7_Dipole_Debye	18.11678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.675
PM7_LUMO_Energy_ev	-7.212
PM7_COSMO_Area_square_ang	363.15
PM7_COSMO_Volue_cubic_ang	471.19
PM7_Electron_Affinity_ev	7.212
PM7_Ionization_Energy_ev	11.675
PM7_Energy_Gap_ev	4.463
PM7_Global_Hardness_ev	2.2315
PM7_Global_Softness_ev	0.44812906116961687
PM7_Chemical_Potential_ev	-9.4435
PM7_Electronigativity_ev	9.4435
PM7_Back_Donation_Energy_ev	-0.557875
PM7_Electrophilicity_ev	19.98200588169393
OPENEYE_Name	(3~{R})-4-[[(1~{S})-1-[(1~{E})-1-[4-(benzylamino)-4-oxo-butylidene]tetrazole-1,4-diium-5-yl]ethyl]amino]-3-hydroxy-butanoate
SMILES	c1ccc(cc1)CNC(=O)CCC=[N+]2C(=[NH+]N=N2)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
InChI	1/C18H24N6O4/c1-13(19-12-15(25)10-17(27)28)18-21-22-23-24(18)9-5-8-16(26)20-11-14-6-3-2-4-7-14/h2-4,6-7,9,13,15,19,25H,5,8,10-12H2,1H3,(H-,20,26,27,28)/p+1/fC18H25N6O4/h20-21H/q+1
InChI_3D	1S/C18H26N6O4/c1-13(19-12-15(25)10-17(27)28)18-21-22-23-24(18)9-5-8-16(26)20-11-14-6-3-2-4-7-14/h2-4,6-7,9,13,15,19,21,25H,5,8,10-12H2,1H3,(H,20,26)(H,27,28)/b24-9+/t13-,15+/m0/s1
AuxInfo	1/2/N:10,1,2,3,14,4,5,12,15,13,11,16,17,6,18,8,9,7,24,23,19,20,21,22,28,26,25,27/E:(3,4)(6,7)(27,28)/F:m/E:m/CRV:24+1,28-1/rA:53cCCCCCCCCCCCCCCCCCCN+NNN+NNOOO-OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6;s8;s9;s12;s14;;s7s10;s13s16;d7;s19;d20;s7w15s21;s8s11;s16s17;d9;d8;s9;s18;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s18;s23;s24;s28;s19;/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;-3.4491,4.7609,0;-1.9732,-.4111,0;4.2653,4.5962,0;2.5363,2.5935,0;-3.2408,3.7828,0;1.671,2.0922,0;.8058,1.5909,0;-2.8241,1.8267,0;-1.6646,.5401,0;-3.0325,2.8048,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;3.4,4.0949,0;-2.6158,.8487,0;-2.7063,5.4303,0;4.2683,2.5962,0;-4.4003,5.0695,0;-2.0544,3.0131,0;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;-1.4976,-.5654,0;-2.1275,-.8867,0;-2.4488,-.2568,0;4.5159,4.1636,0;4.0146,5.0288,0;2.787,2.1609,0;2.2856,3.0262,0;-2.7518,3.887,0;-3.7298,3.6787,0;1.9217,1.6596,0;1.4204,2.5249,0;.3724,1.8402,0;-2.3351,1.9309,0;-3.3131,1.7225,0;-1.5103,1.0156,0;-3.5215,2.7006,0;2.9666,4.3442,0;-2.9872,.5139,0;-1.9001,3.4887,0;.0121,-1.356,0;
Duplicates	CHEMBL5187240_m2_s0_t1;CHEMBL5221746_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187240_m2_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187240_m2_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187240_m2_s0_t1.sdf