CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180601_t0 (96401)

Formula C₁₅H₁₁N₃O₆

MW 329.27

InChIKey GSVUCDLHWYWCDS-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.89

logP 3.3358

PSA 145.49

MR 83.6367

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.91656

PM7_Total_Energy_ev -4314.75045

PM7_Electronic_Energy_ev -27940.48968

PM7_Dipole_Debye 7.30369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.509

PM7_LUMO_Energy_ev -2.231

PM7_COSMO_Area_square_ang 333.45

PM7_COSMO_Volue_cubic_ang 353.23

PM7_Electron_Affinity_ev 2.231

PM7_Ionization_Energy_ev 10.509

PM7_Energy_Gap_ev 8.278

PM7_Global_Hardness_ev 4.139

PM7_Global_Softness_ev 0.24160425223483933

PM7_Chemical_Potential_ev -6.37

PM7_Electronigativity_ev 6.37

PM7_Back_Donation_Energy_ev -1.03475

PM7_Electrophilicity_ev 4.901775791253926

OPENEYE_Name 3,5-dinitro-~{N}-phenacyl-benzamide

SMILES c1ccc(cc1)C(=O)CNC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES O=C(c1cc(cc(c1)[N](=O)O)[N](=O)O)NCC(=O)c1ccccc1

InChI 1/C15H11N3O6/c19-14(10-4-2-1-3-5-10)9-16-15(20)11-6-12(17(21)22)8-13(7-11)18(23)24/h1-8H,9H2,(H,16,20)/f/h16H

InChI_3D 1S/C15H13N3O6/c19-14(10-4-2-1-3-5-10)9-16-15(20)11-6-12(17(21)22)8-13(7-11)18(23)24/h1-8H,9H2,(H,16,20)(H,21,22)(H,23,24)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,15,9,10,11,12,13,14,16,17,18,21,22,19,23,20,24/E:(2,3)(4,5)(6,7)(12,13)(17,18)(21,22,23,24)/F:m/E:m/CRV:17.5,18.5/rA:35nCCCCCCCCCCCCCCCNN+N+O-O-OOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;s9;s10;s13;s14s15;s11;s12;s17;s18;d13;d14;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4656,5.0104,0;-4.3354,3.5091,0;-5.2007,5.0129,0;0,2.0104,0;-3.4641,4.0104,0;-4.3294,5.5142,0;-5.2081,4.0078,0;0,3.0104,0;-2.5981,3.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-4.3265,6.5142,0;-6.0748,3.509,0;-5.1911,7.0167,0;-6.0763,2.509,0;.866,3.5104,0;-2.5981,2.5104,0;-3.459,7.0117,0;-6.9401,4.0103,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0322,5.2598,0;-4.3346,3.0091,0;-5.6326,5.2648,0;-1.116,3.0774,0;-.616,3.9434,0;-1.7321,4.5104,0;

Duplicates ChEBI180601_t0;ChEBI180601_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180601_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180601_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180601_t0.sdf

Formula	C₁₅H₁₁N₃O₆
MW	329.27
InChIKey	GSVUCDLHWYWCDS-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.89
logP	3.3358
PSA	145.49
MR	83.6367
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.91656
PM7_Total_Energy_ev	-4314.75045
PM7_Electronic_Energy_ev	-27940.48968
PM7_Dipole_Debye	7.30369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.509
PM7_LUMO_Energy_ev	-2.231
PM7_COSMO_Area_square_ang	333.45
PM7_COSMO_Volue_cubic_ang	353.23
PM7_Electron_Affinity_ev	2.231
PM7_Ionization_Energy_ev	10.509
PM7_Energy_Gap_ev	8.278
PM7_Global_Hardness_ev	4.139
PM7_Global_Softness_ev	0.24160425223483933
PM7_Chemical_Potential_ev	-6.37
PM7_Electronigativity_ev	6.37
PM7_Back_Donation_Energy_ev	-1.03475
PM7_Electrophilicity_ev	4.901775791253926
OPENEYE_Name	3,5-dinitro-~{N}-phenacyl-benzamide
SMILES	c1ccc(cc1)C(=O)CNC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	O=C(c1cc(cc(c1)[N](=O)O)[N](=O)O)NCC(=O)c1ccccc1
InChI	1/C15H11N3O6/c19-14(10-4-2-1-3-5-10)9-16-15(20)11-6-12(17(21)22)8-13(7-11)18(23)24/h1-8H,9H2,(H,16,20)/f/h16H
InChI_3D	1S/C15H13N3O6/c19-14(10-4-2-1-3-5-10)9-16-15(20)11-6-12(17(21)22)8-13(7-11)18(23)24/h1-8H,9H2,(H,16,20)(H,21,22)(H,23,24)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,15,9,10,11,12,13,14,16,17,18,21,22,19,23,20,24/E:(2,3)(4,5)(6,7)(12,13)(17,18)(21,22,23,24)/F:m/E:m/CRV:17.5,18.5/rA:35nCCCCCCCCCCCCCCCNN+N+O-O-OOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;s9;s10;s13;s14s15;s11;s12;s17;s18;d13;d14;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4656,5.0104,0;-4.3354,3.5091,0;-5.2007,5.0129,0;0,2.0104,0;-3.4641,4.0104,0;-4.3294,5.5142,0;-5.2081,4.0078,0;0,3.0104,0;-2.5981,3.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-4.3265,6.5142,0;-6.0748,3.509,0;-5.1911,7.0167,0;-6.0763,2.509,0;.866,3.5104,0;-2.5981,2.5104,0;-3.459,7.0117,0;-6.9401,4.0103,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0322,5.2598,0;-4.3346,3.0091,0;-5.6326,5.2648,0;-1.116,3.0774,0;-.616,3.9434,0;-1.7321,4.5104,0;
Duplicates	ChEBI180601_t0;ChEBI180601_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180601_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180601_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180601_t0.sdf