CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104438_s0_p0_t0 (4612)

Formula C₁₆H₁₇N₅O₃

MW 327.34

InChIKey JGGCAEGOUNTQKJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 3.7722

PSA 112.64

MR 90.0609

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.93897

PM7_Total_Energy_ev -4004.84709

PM7_Electronic_Energy_ev -29411.88177

PM7_Dipole_Debye 9.03475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev -2.041

PM7_COSMO_Area_square_ang 345.21

PM7_COSMO_Volue_cubic_ang 382.91

PM7_Electron_Affinity_ev 2.041

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 7.025

PM7_Global_Hardness_ev 3.5125

PM7_Global_Softness_ev 0.2846975088967972

PM7_Chemical_Potential_ev -5.5535

PM7_Electronigativity_ev 5.5535

PM7_Back_Donation_Energy_ev -0.878125

PM7_Electrophilicity_ev 4.390229501779359

OPENEYE_Name (1~{R})-~{N}'-methyl-~{N}-(4-nitro-2,1,3-benzoxadiazol-7-yl)-1-phenyl-propane-1,3-diamine

SMILES c1ccc(cc1)C(CCNC)Nc2ccc(c3c2non3)[N+](=O)[O-]

Canonical_SMILES CNCC[C@H](c1ccccc1)Nc1ccc(c2c1non2)[N](=O)O

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

InChI_3D 1S/C16H18N5O3/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,(H,22,23)/t12-/m1/s1

AuxInfo 1/0/N:13,1,2,3,4,5,6,7,14,15,8,16,11,12,9,10,20,19,17,18,21,22,23,24/E:(3,4)(5,6)(22,23)/CRV:21.5/rA:41cCCCCCCCCCCCCCCCCNNNNN+O-OOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;;s9;d6s9;d7s10;;;s14;s8s14;d9;d10;s11s16;s13s15;s12;s21;d21;s17s18;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s19;s20;/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;3.9661,3.8919,0;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;3.9661,2.8919,0;.8674,-2.5037,0;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;4.4661,3.8919,0;3.9661,4.3919,0;3.4661,3.8919,0;1.801,1.6419,0;2.484,1.4589,0;3.3501,1.9589,0;2.8501,2.8249,0;2.167,3.0079,0;.435,2.5079,0;4.3991,2.6419,0;

Duplicates CHEMBL104438_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104438_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104438_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104438_s0_p0_t0.sdf

Formula	C₁₆H₁₇N₅O₃
MW	327.34
InChIKey	JGGCAEGOUNTQKJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	3.7722
PSA	112.64
MR	90.0609
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.93897
PM7_Total_Energy_ev	-4004.84709
PM7_Electronic_Energy_ev	-29411.88177
PM7_Dipole_Debye	9.03475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	-2.041
PM7_COSMO_Area_square_ang	345.21
PM7_COSMO_Volue_cubic_ang	382.91
PM7_Electron_Affinity_ev	2.041
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	7.025
PM7_Global_Hardness_ev	3.5125
PM7_Global_Softness_ev	0.2846975088967972
PM7_Chemical_Potential_ev	-5.5535
PM7_Electronigativity_ev	5.5535
PM7_Back_Donation_Energy_ev	-0.878125
PM7_Electrophilicity_ev	4.390229501779359
OPENEYE_Name	(1~{R})-~{N}'-methyl-~{N}-(4-nitro-2,1,3-benzoxadiazol-7-yl)-1-phenyl-propane-1,3-diamine
SMILES	c1ccc(cc1)C(CCNC)Nc2ccc(c3c2non3)[N+](=O)[O-]
Canonical_SMILES	CNCC[C@H](c1ccccc1)Nc1ccc(c2c1non2)[N](=O)O
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
InChI_3D	1S/C16H18N5O3/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,(H,22,23)/t12-/m1/s1
AuxInfo	1/0/N:13,1,2,3,4,5,6,7,14,15,8,16,11,12,9,10,20,19,17,18,21,22,23,24/E:(3,4)(5,6)(22,23)/CRV:21.5/rA:41cCCCCCCCCCCCCCCCCNNNNN+O-OOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;;s9;d6s9;d7s10;;;s14;s8s14;d9;d10;s11s16;s13s15;s12;s21;d21;s17s18;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s19;s20;/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;3.9661,3.8919,0;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;3.9661,2.8919,0;.8674,-2.5037,0;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;4.4661,3.8919,0;3.9661,4.3919,0;3.4661,3.8919,0;1.801,1.6419,0;2.484,1.4589,0;3.3501,1.9589,0;2.8501,2.8249,0;2.167,3.0079,0;.435,2.5079,0;4.3991,2.6419,0;
Duplicates	CHEMBL104438_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104438_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104438_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104438_s0_p0_t0.sdf