CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195679_t0 (2538409)

Formula C₁₄H₁₅N₃O₅

MW 305.29

InChIKey GLTMOTZDHGULFO-ZQWNFEKENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.65

logP 2.8695

PSA 145.84

MR 79.7599

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.91175

PM7_Total_Energy_ev -3955.22392

PM7_Electronic_Energy_ev -27039.5314

PM7_Dipole_Debye 3.8849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.337

PM7_LUMO_Energy_ev -1.794

PM7_COSMO_Area_square_ang 314.5

PM7_COSMO_Volue_cubic_ang 344.18

PM7_Electron_Affinity_ev 1.794

PM7_Ionization_Energy_ev 9.337

PM7_Energy_Gap_ev 7.543

PM7_Global_Hardness_ev 3.7715

PM7_Global_Softness_ev 0.2651464934376243

PM7_Chemical_Potential_ev -5.5655

PM7_Electronigativity_ev 5.5655

PM7_Back_Donation_Energy_ev -0.942875

PM7_Electrophilicity_ev 4.106428509876707

OPENEYE_Name 3-(3-amino-3-oxo-propyl)-5-ethyl-7-nitro-1~{H}-indole-2-carboxylic acid

SMILES c1c2c(c([nH]c2c(cc1CC)[N+](=O)[O-])C(=O)O)CCC(=O)N

Canonical_SMILES CCc1cc2c(CCC(=O)N)c([nH]c2c(c1)[N](=O)O)C(=O)O

InChI 1/C14H15N3O5/c1-2-7-5-9-8(3-4-11(15)18)13(14(19)20)16-12(9)10(6-7)17(21)22/h5-6,16H,2-4H2,1H3,(H2,15,18)(H,19,20)/f/h19H,15H2

InChI_3D 1S/C14H16N3O5/c1-2-7-5-9-8(3-4-11(15)18)13(14(19)20)16-12(9)10(6-7)17(21)22/h5-6,16H,2-4H2,1H3,(H2,15,18)(H,19,20)(H,21,22)

AuxInfo 1/1/N:11,12,13,14,1,2,4,5,3,7,10,6,8,9,16,15,17,20,19,22,18,21/E:(19,20)(21,22)/F:11,12,13,14,1,2,4,5,3,7,10,6,8,9,16,15,17,20,22,19,18,21/E:(21,22)/CRV:17.5/rA:37nCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHH/rB:;d1;s1d2;s3;s3;s2d6;d5;s8;;;s4s11;s5;s10s13;s6s8;s10;s7;s17;d9;d10;d17;s9;s1;s2;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s22;/rC:.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;.868,1.5138,0;3.2858,.5023,0;4.2858,.5024,0;3.6207,-3.1657,0;-1.7306,-1.0025,0;-.8653,-.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.5989,-3.3737,0;.868,2.5138,0;.002,3.0138,0;4.7859,-.3636,0;2.9515,-3.9088,0;1.734,3.0138,0;4.7857,1.3684,0;.8677,-.9978,0;-.4337,1.2545,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-2.1633,-1.2531,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.9334,-3.0021,0;4.7533,-3.8492,0;5.2857,1.3684,0;

Duplicates CHEMBL5195679_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195679_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195679_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195679_t0.sdf

Formula	C₁₄H₁₅N₃O₅
MW	305.29
InChIKey	GLTMOTZDHGULFO-ZQWNFEKENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.65
logP	2.8695
PSA	145.84
MR	79.7599
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.91175
PM7_Total_Energy_ev	-3955.22392
PM7_Electronic_Energy_ev	-27039.5314
PM7_Dipole_Debye	3.8849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.337
PM7_LUMO_Energy_ev	-1.794
PM7_COSMO_Area_square_ang	314.5
PM7_COSMO_Volue_cubic_ang	344.18
PM7_Electron_Affinity_ev	1.794
PM7_Ionization_Energy_ev	9.337
PM7_Energy_Gap_ev	7.543
PM7_Global_Hardness_ev	3.7715
PM7_Global_Softness_ev	0.2651464934376243
PM7_Chemical_Potential_ev	-5.5655
PM7_Electronigativity_ev	5.5655
PM7_Back_Donation_Energy_ev	-0.942875
PM7_Electrophilicity_ev	4.106428509876707
OPENEYE_Name	3-(3-amino-3-oxo-propyl)-5-ethyl-7-nitro-1~{H}-indole-2-carboxylic acid
SMILES	c1c2c(c([nH]c2c(cc1CC)[N+](=O)[O-])C(=O)O)CCC(=O)N
Canonical_SMILES	CCc1cc2c(CCC(=O)N)c([nH]c2c(c1)[N](=O)O)C(=O)O
InChI	1/C14H15N3O5/c1-2-7-5-9-8(3-4-11(15)18)13(14(19)20)16-12(9)10(6-7)17(21)22/h5-6,16H,2-4H2,1H3,(H2,15,18)(H,19,20)/f/h19H,15H2
InChI_3D	1S/C14H16N3O5/c1-2-7-5-9-8(3-4-11(15)18)13(14(19)20)16-12(9)10(6-7)17(21)22/h5-6,16H,2-4H2,1H3,(H2,15,18)(H,19,20)(H,21,22)
AuxInfo	1/1/N:11,12,13,14,1,2,4,5,3,7,10,6,8,9,16,15,17,20,19,22,18,21/E:(19,20)(21,22)/F:11,12,13,14,1,2,4,5,3,7,10,6,8,9,16,15,17,20,22,19,18,21/E:(21,22)/CRV:17.5/rA:37nCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHH/rB:;d1;s1d2;s3;s3;s2d6;d5;s8;;;s4s11;s5;s10s13;s6s8;s10;s7;s17;d9;d10;d17;s9;s1;s2;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s22;/rC:.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;.868,1.5138,0;3.2858,.5023,0;4.2858,.5024,0;3.6207,-3.1657,0;-1.7306,-1.0025,0;-.8653,-.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.5989,-3.3737,0;.868,2.5138,0;.002,3.0138,0;4.7859,-.3636,0;2.9515,-3.9088,0;1.734,3.0138,0;4.7857,1.3684,0;.8677,-.9978,0;-.4337,1.2545,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-2.1633,-1.2531,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.9334,-3.0021,0;4.7533,-3.8492,0;5.2857,1.3684,0;
Duplicates	CHEMBL5195679_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195679_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195679_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195679_t0.sdf