CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104438_s0_p0_t1 (4613)

Formula C₁₆H₁₈N₅O₃

MW 328.35

InChIKey JGGCAEGOUNTQKJ-JROACDCQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 2.4637

PSA 113.38

MR 92.8991

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 250.58462

PM7_Total_Energy_ev -4011.54553

PM7_Electronic_Energy_ev -30411.03569

PM7_Dipole_Debye 22.00064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.972

PM7_LUMO_Energy_ev -4.769

PM7_COSMO_Area_square_ang 340.07

PM7_COSMO_Volue_cubic_ang 388.49

PM7_Electron_Affinity_ev 4.769

PM7_Ionization_Energy_ev 11.972

PM7_Energy_Gap_ev 7.203

PM7_Global_Hardness_ev 3.6015

PM7_Global_Softness_ev 0.27766208524226016

PM7_Chemical_Potential_ev -8.3705

PM7_Electronigativity_ev 8.3705

PM7_Back_Donation_Energy_ev -0.900375

PM7_Electrophilicity_ev 9.727234520338747

OPENEYE_Name methyl-[(3~{R})-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-3-phenyl-propyl]ammonium

SMILES c1ccc(cc1)C(CC[NH2+]C)Nc2ccc(c3c2non3)N(=O)=O

Canonical_SMILES O=N(=O)c1ccc(c2c1non2)N[C@@H](c1ccccc1)CC[NH2+]C

InChI 1/C16H17N5O3/c1-17-10-9-12(11-5-3-2-4-6-11)18-13-7-8-14(21(22)23)16-15(13)19-24-20-16/h2-8,12,17-18H,9-10H2,1H3/p+1/fC16H18N5O3/h17H/q+1

InChI_3D 1S/C16H17N5O3/c1-17-10-9-12(11-5-3-2-4-6-11)18-13-7-8-14(21(22)23)16-15(13)19-24-20-16/h2-8,12,17-18H,9-10H2,1H3/p+1/t12-/m1/s1

AuxInfo 1/1/N:13,1,2,3,4,5,6,7,14,15,8,16,11,12,9,10,21,19,17,18,20,22,23,24/E:(3,4)(5,6)(22,23)/F:m/E:m/CRV:21.5/rA:42cCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;;s9;d6s9;d7s10;;;s14;s8s14;d9;d10;s11s16;s12;s13s15;d20;d20;s17s18;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s19;s21;s21;/rC:-.1462,6.0145,0;-.6487,5.1499,0;.8539,6.0174,0;-.1461,4.2794,0;1.3565,5.1469,0;;0,-1.0058,0;.859,4.2734,0;1.736,0,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;4.8321,3.3919,0;2.234,1.8919,0;3.1001,2.3919,0;1.734,2.7579,0;2.6938,.311,0;2.6938,-1.3184,0;.868,2.2579,0;.8674,-2.5037,0;3.9661,2.8919,0;1.7332,-3.0042,0;.0011,-3.0032,0;3.2858,-.5036,0;-.3962,6.4475,0;-1.1487,5.1506,0;1.1032,6.4508,0;-.3974,3.8471,0;1.8565,5.1484,0;-.4337,.2487,0;-.4327,-1.2564,0;5.0821,2.9589,0;5.2651,3.6419,0;4.5821,3.8249,0;2.484,1.4589,0;1.801,1.6419,0;2.8501,2.8249,0;3.3501,1.9589,0;2.167,3.0079,0;.435,2.5079,0;4.2161,2.4589,0;3.7161,3.3249,0;

Duplicates CHEMBL104438_s0_p0_t1;CHEMBL104438_s0_p7_t0;CHEMBL104438_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104438_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104438_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104438_s0_p0_t1.sdf

Formula	C₁₆H₁₈N₅O₃
MW	328.35
InChIKey	JGGCAEGOUNTQKJ-JROACDCQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	2.4637
PSA	113.38
MR	92.8991
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	250.58462
PM7_Total_Energy_ev	-4011.54553
PM7_Electronic_Energy_ev	-30411.03569
PM7_Dipole_Debye	22.00064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.972
PM7_LUMO_Energy_ev	-4.769
PM7_COSMO_Area_square_ang	340.07
PM7_COSMO_Volue_cubic_ang	388.49
PM7_Electron_Affinity_ev	4.769
PM7_Ionization_Energy_ev	11.972
PM7_Energy_Gap_ev	7.203
PM7_Global_Hardness_ev	3.6015
PM7_Global_Softness_ev	0.27766208524226016
PM7_Chemical_Potential_ev	-8.3705
PM7_Electronigativity_ev	8.3705
PM7_Back_Donation_Energy_ev	-0.900375
PM7_Electrophilicity_ev	9.727234520338747
OPENEYE_Name	methyl-[(3~{R})-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-3-phenyl-propyl]ammonium
SMILES	c1ccc(cc1)C(CC[NH2+]C)Nc2ccc(c3c2non3)N(=O)=O
Canonical_SMILES	O=N(=O)c1ccc(c2c1non2)N[C@@H](c1ccccc1)CC[NH2+]C
InChI	1/C16H17N5O3/c1-17-10-9-12(11-5-3-2-4-6-11)18-13-7-8-14(21(22)23)16-15(13)19-24-20-16/h2-8,12,17-18H,9-10H2,1H3/p+1/fC16H18N5O3/h17H/q+1
InChI_3D	1S/C16H17N5O3/c1-17-10-9-12(11-5-3-2-4-6-11)18-13-7-8-14(21(22)23)16-15(13)19-24-20-16/h2-8,12,17-18H,9-10H2,1H3/p+1/t12-/m1/s1
AuxInfo	1/1/N:13,1,2,3,4,5,6,7,14,15,8,16,11,12,9,10,21,19,17,18,20,22,23,24/E:(3,4)(5,6)(22,23)/F:m/E:m/CRV:21.5/rA:42cCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;;s9;d6s9;d7s10;;;s14;s8s14;d9;d10;s11s16;s12;s13s15;d20;d20;s17s18;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s19;s21;s21;/rC:-.1462,6.0145,0;-.6487,5.1499,0;.8539,6.0174,0;-.1461,4.2794,0;1.3565,5.1469,0;;0,-1.0058,0;.859,4.2734,0;1.736,0,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;4.8321,3.3919,0;2.234,1.8919,0;3.1001,2.3919,0;1.734,2.7579,0;2.6938,.311,0;2.6938,-1.3184,0;.868,2.2579,0;.8674,-2.5037,0;3.9661,2.8919,0;1.7332,-3.0042,0;.0011,-3.0032,0;3.2858,-.5036,0;-.3962,6.4475,0;-1.1487,5.1506,0;1.1032,6.4508,0;-.3974,3.8471,0;1.8565,5.1484,0;-.4337,.2487,0;-.4327,-1.2564,0;5.0821,2.9589,0;5.2651,3.6419,0;4.5821,3.8249,0;2.484,1.4589,0;1.801,1.6419,0;2.8501,2.8249,0;3.3501,1.9589,0;2.167,3.0079,0;.435,2.5079,0;4.2161,2.4589,0;3.7161,3.3249,0;
Duplicates	CHEMBL104438_s0_p0_t1;CHEMBL104438_s0_p7_t0;CHEMBL104438_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104438_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104438_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104438_s0_p0_t1.sdf