CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111818_m2_t0 (12906)

Formula C₁₇H₁₆N₃O₄

MW 326.33

InChIKey AVBIXDQRDKYTFR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 2.6456

PSA 84.77

MR 89.64

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.40009

PM7_Total_Energy_ev -4033.11199

PM7_Electronic_Energy_ev -30345.34459

PM7_Dipole_Debye 12.46611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.583

PM7_LUMO_Energy_ev -5.718

PM7_COSMO_Area_square_ang 315.78

PM7_COSMO_Volue_cubic_ang 382.04

PM7_Electron_Affinity_ev 5.718

PM7_Ionization_Energy_ev 11.583

PM7_Energy_Gap_ev 5.865

PM7_Global_Hardness_ev 2.9325

PM7_Global_Softness_ev 0.3410059676044331

PM7_Chemical_Potential_ev -8.6505

PM7_Electronigativity_ev 8.6505

PM7_Back_Donation_Energy_ev -0.733125

PM7_Electrophilicity_ev 12.758934398976981

OPENEYE_Name 2-(5-nitroindol-1-yl)ethyl 1-methylpyridin-1-ium-3-carboxylate

SMILES c1cc(c[n+](c1)C)C(=O)OCCn2ccc3c2ccc(c3)[N+](=O)[O-]

Canonical_SMILES C[n+]1cccc(c1)C(=O)OCCn1ccc2c1ccc(c2)[N](=O)O

InChI 1/C17H16N3O4/c1-18-7-2-3-14(12-18)17(21)24-10-9-19-8-6-13-11-15(20(22)23)4-5-16(13)19/h2-8,11-12H,9-10H2,1H3/q+1

InChI_3D 1S/C17H17N3O4/c1-18-7-2-3-14(12-18)17(21)24-10-9-19-8-6-13-11-15(20(22)23)4-5-16(13)19/h2-8,11-12H,9-10H2,1H3,(H,22,23)/q+1

AuxInfo 1/0/N:15,1,2,4,3,5,8,7,16,17,6,9,10,11,13,12,14,19,18,20,22,21,23,24/E:(22,23)/CRV:18+1,20.5/rA:40nCCCCCCCCCCCCCCCCCNN+N+O-OOOHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s1;;s5s6;s2d9;s3d10;s4d6;s11;;;s16;s7s12s16;d8s9s15;s13;s20;d14;d20;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;/rC:2.8975,7.5608,0;2.5926,6.6084,0;.868,1.5138,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;3.8804,7.7713,0;4.2436,6.0747,0;1.736,-.0012,0;3.2607,5.8643,0;1.736,1.0058,0;;2.9517,4.9132,0;5.5363,7.2386,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;4.5585,7.0293,0;-.8653,-.5013,0;-.8639,-1.5013,0;1.9735,4.7053,0;-1.732,-.0025,0;3.6208,4.1701,0;2.5618,7.9314,0;2.1037,6.5037,0;.868,2.0138,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;4.0328,8.2475,0;4.5776,5.7026,0;5.4316,7.7275,0;5.641,6.7497,0;6.0252,7.3433,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;

Duplicates CHEMBL111818_m2_t0;CHEMBL111818_m2_t1;CHEMBL1180026_t0;CHEMBL1180026_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111818_m2_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111818_m2_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111818_m2_t0.sdf

Formula	C₁₇H₁₆N₃O₄
MW	326.33
InChIKey	AVBIXDQRDKYTFR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	2.6456
PSA	84.77
MR	89.64
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.40009
PM7_Total_Energy_ev	-4033.11199
PM7_Electronic_Energy_ev	-30345.34459
PM7_Dipole_Debye	12.46611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.583
PM7_LUMO_Energy_ev	-5.718
PM7_COSMO_Area_square_ang	315.78
PM7_COSMO_Volue_cubic_ang	382.04
PM7_Electron_Affinity_ev	5.718
PM7_Ionization_Energy_ev	11.583
PM7_Energy_Gap_ev	5.865
PM7_Global_Hardness_ev	2.9325
PM7_Global_Softness_ev	0.3410059676044331
PM7_Chemical_Potential_ev	-8.6505
PM7_Electronigativity_ev	8.6505
PM7_Back_Donation_Energy_ev	-0.733125
PM7_Electrophilicity_ev	12.758934398976981
OPENEYE_Name	2-(5-nitroindol-1-yl)ethyl 1-methylpyridin-1-ium-3-carboxylate
SMILES	c1cc(c[n+](c1)C)C(=O)OCCn2ccc3c2ccc(c3)[N+](=O)[O-]
Canonical_SMILES	C[n+]1cccc(c1)C(=O)OCCn1ccc2c1ccc(c2)[N](=O)O
InChI	1/C17H16N3O4/c1-18-7-2-3-14(12-18)17(21)24-10-9-19-8-6-13-11-15(20(22)23)4-5-16(13)19/h2-8,11-12H,9-10H2,1H3/q+1
InChI_3D	1S/C17H17N3O4/c1-18-7-2-3-14(12-18)17(21)24-10-9-19-8-6-13-11-15(20(22)23)4-5-16(13)19/h2-8,11-12H,9-10H2,1H3,(H,22,23)/q+1
AuxInfo	1/0/N:15,1,2,4,3,5,8,7,16,17,6,9,10,11,13,12,14,19,18,20,22,21,23,24/E:(22,23)/CRV:18+1,20.5/rA:40nCCCCCCCCCCCCCCCCCNN+N+O-OOOHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s1;;s5s6;s2d9;s3d10;s4d6;s11;;;s16;s7s12s16;d8s9s15;s13;s20;d14;d20;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;/rC:2.8975,7.5608,0;2.5926,6.6084,0;.868,1.5138,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;3.8804,7.7713,0;4.2436,6.0747,0;1.736,-.0012,0;3.2607,5.8643,0;1.736,1.0058,0;;2.9517,4.9132,0;5.5363,7.2386,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;4.5585,7.0293,0;-.8653,-.5013,0;-.8639,-1.5013,0;1.9735,4.7053,0;-1.732,-.0025,0;3.6208,4.1701,0;2.5618,7.9314,0;2.1037,6.5037,0;.868,2.0138,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;4.0328,8.2475,0;4.5776,5.7026,0;5.4316,7.7275,0;5.641,6.7497,0;6.0252,7.3433,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;
Duplicates	CHEMBL111818_m2_t0;CHEMBL111818_m2_t1;CHEMBL1180026_t0;CHEMBL1180026_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111818_m2_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111818_m2_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111818_m2_t0.sdf