CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183323_t0 (98138)

Formula C₂₀H₁₉N₅O₄

MW 393.4

InChIKey MJAUFJFBKDJDFA-PDJAEHLQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 3.7422

PSA 125.68

MR 107.076

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.69906

PM7_Total_Energy_ev -4821.61929

PM7_Electronic_Energy_ev -39965.91473

PM7_Dipole_Debye 8.37994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.555

PM7_LUMO_Energy_ev -1.621

PM7_COSMO_Area_square_ang 368.08

PM7_COSMO_Volue_cubic_ang 465.97

PM7_Electron_Affinity_ev 1.621

PM7_Ionization_Energy_ev 9.555

PM7_Energy_Gap_ev 7.934

PM7_Global_Hardness_ev 3.967

PM7_Global_Softness_ev 0.25207965717166625

PM7_Chemical_Potential_ev -5.588

PM7_Electronigativity_ev 5.588

PM7_Back_Donation_Energy_ev -0.99175

PM7_Electrophilicity_ev 3.935687421225107

OPENEYE_Name ~{N}-(3-imidazol-1-ylpropyl)-2-[(4-nitrobenzoyl)amino]benzamide

SMILES c1ccc(c(c1)C(=O)NCCCn2ccnc2)NC(=O)c3ccc(cc3)[N+](=O)[O-]

Canonical_SMILES O=C(c1ccccc1NC(=O)c1ccc(cc1)[N](=O)O)NCCCn1cncc1

InChI 1/C20H19N5O4/c26-19(15-6-8-16(9-7-15)25(28)29)23-18-5-2-1-4-17(18)20(27)22-10-3-12-24-13-11-21-14-24/h1-2,4-9,11,13-14H,3,10,12H2,(H,22,27)(H,23,26)/f/h22-23H

InChI_3D 1S/C20H20N5O4/c26-19(15-6-8-16(9-7-15)25(28)29)23-18-5-2-1-4-17(18)20(27)22-10-3-12-24-13-11-21-14-24/h1-2,4-9,11,13-14H,3,10,12H2,(H,22,27)(H,23,26)(H,28,29)

AuxInfo 1/1/N:1,2,18,3,6,4,5,7,8,20,9,19,10,11,12,15,13,14,16,17,21,24,23,22,25,27,28,26,29/E:(6,7)(8,9)(28,29)/F:m/E:m/CRV:25.5/rA:48nCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d9;;s4d5;d3;d6s13;s7d8;s12;s13;;s18;s18;s9d11;s10s11s19;s14s16;s17s20;s15;s25;d16;d17;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s23;s24;/rC:.496,8.5427,0;-.3679,9.0464,0;.4975,7.5426,0;-4.7091,7.5474,0;-3.8438,6.0436,0;-1.2391,8.5451,0;-5.5804,7.046,0;-4.715,5.5422,0;;-.3065,.9519,0;1.3131,.9519,0;-3.8452,7.0436,0;-.3737,7.0413,0;-1.2465,7.5399,0;-5.5877,6.0409,0;-2.9785,7.5424,0;-.3722,6.0413,0;.4976,3.5426,0;.4992,2.5426,0;.4961,4.5426,0;1.0014,0,0;.5007,1.5426,0;-2.1132,7.0412,0;.4946,5.5426,0;-6.4545,5.5421,0;-7.3198,6.0434,0;-2.9771,8.5424,0;-1.2375,5.5399,0;-6.4559,4.5421,0;.9294,8.792,0;-.3664,9.5464,0;.9305,7.2926,0;-4.7077,8.0474,0;-3.4107,5.7936,0;-1.671,8.7969,0;-6.0123,7.2979,0;-4.7142,5.0422,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-.0024,3.5418,0;.9976,3.5434,0;.9992,2.5434,0;-.0008,2.5418,0;-.0039,4.5418,0;.9961,4.5434,0;-2.1139,6.5412,0;.9272,5.7933,0;

Duplicates ChEBI183323_t0;ChEBI183323_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183323_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183323_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183323_t0.sdf

Formula	C₂₀H₁₉N₅O₄
MW	393.4
InChIKey	MJAUFJFBKDJDFA-PDJAEHLQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	3.7422
PSA	125.68
MR	107.076
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.69906
PM7_Total_Energy_ev	-4821.61929
PM7_Electronic_Energy_ev	-39965.91473
PM7_Dipole_Debye	8.37994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.555
PM7_LUMO_Energy_ev	-1.621
PM7_COSMO_Area_square_ang	368.08
PM7_COSMO_Volue_cubic_ang	465.97
PM7_Electron_Affinity_ev	1.621
PM7_Ionization_Energy_ev	9.555
PM7_Energy_Gap_ev	7.934
PM7_Global_Hardness_ev	3.967
PM7_Global_Softness_ev	0.25207965717166625
PM7_Chemical_Potential_ev	-5.588
PM7_Electronigativity_ev	5.588
PM7_Back_Donation_Energy_ev	-0.99175
PM7_Electrophilicity_ev	3.935687421225107
OPENEYE_Name	~{N}-(3-imidazol-1-ylpropyl)-2-[(4-nitrobenzoyl)amino]benzamide
SMILES	c1ccc(c(c1)C(=O)NCCCn2ccnc2)NC(=O)c3ccc(cc3)[N+](=O)[O-]
Canonical_SMILES	O=C(c1ccccc1NC(=O)c1ccc(cc1)[N](=O)O)NCCCn1cncc1
InChI	1/C20H19N5O4/c26-19(15-6-8-16(9-7-15)25(28)29)23-18-5-2-1-4-17(18)20(27)22-10-3-12-24-13-11-21-14-24/h1-2,4-9,11,13-14H,3,10,12H2,(H,22,27)(H,23,26)/f/h22-23H
InChI_3D	1S/C20H20N5O4/c26-19(15-6-8-16(9-7-15)25(28)29)23-18-5-2-1-4-17(18)20(27)22-10-3-12-24-13-11-21-14-24/h1-2,4-9,11,13-14H,3,10,12H2,(H,22,27)(H,23,26)(H,28,29)
AuxInfo	1/1/N:1,2,18,3,6,4,5,7,8,20,9,19,10,11,12,15,13,14,16,17,21,24,23,22,25,27,28,26,29/E:(6,7)(8,9)(28,29)/F:m/E:m/CRV:25.5/rA:48nCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d9;;s4d5;d3;d6s13;s7d8;s12;s13;;s18;s18;s9d11;s10s11s19;s14s16;s17s20;s15;s25;d16;d17;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s23;s24;/rC:.496,8.5427,0;-.3679,9.0464,0;.4975,7.5426,0;-4.7091,7.5474,0;-3.8438,6.0436,0;-1.2391,8.5451,0;-5.5804,7.046,0;-4.715,5.5422,0;;-.3065,.9519,0;1.3131,.9519,0;-3.8452,7.0436,0;-.3737,7.0413,0;-1.2465,7.5399,0;-5.5877,6.0409,0;-2.9785,7.5424,0;-.3722,6.0413,0;.4976,3.5426,0;.4992,2.5426,0;.4961,4.5426,0;1.0014,0,0;.5007,1.5426,0;-2.1132,7.0412,0;.4946,5.5426,0;-6.4545,5.5421,0;-7.3198,6.0434,0;-2.9771,8.5424,0;-1.2375,5.5399,0;-6.4559,4.5421,0;.9294,8.792,0;-.3664,9.5464,0;.9305,7.2926,0;-4.7077,8.0474,0;-3.4107,5.7936,0;-1.671,8.7969,0;-6.0123,7.2979,0;-4.7142,5.0422,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-.0024,3.5418,0;.9976,3.5434,0;.9992,2.5434,0;-.0008,2.5418,0;-.0039,4.5418,0;.9961,4.5434,0;-2.1139,6.5412,0;.9272,5.7933,0;
Duplicates	ChEBI183323_t0;ChEBI183323_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183323_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183323_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183323_t0.sdf