CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111860_t0 (12953)

Formula C₉H₉N₃O₃

MW 207.19

InChIKey HTIRJKNIIIRSSH-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.44

logP 1.6936

PSA 95.76

MR 56.8064

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.21169

PM7_Total_Energy_ev -2666.95279

PM7_Electronic_Energy_ev -14899.15153

PM7_Dipole_Debye 5.09548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.468

PM7_LUMO_Energy_ev -1.452

PM7_COSMO_Area_square_ang 225.72

PM7_COSMO_Volue_cubic_ang 234.49

PM7_Electron_Affinity_ev 1.452

PM7_Ionization_Energy_ev 10.468

PM7_Energy_Gap_ev 9.016

PM7_Global_Hardness_ev 4.508

PM7_Global_Softness_ev 0.22182786157941436

PM7_Chemical_Potential_ev -5.96

PM7_Electronigativity_ev 5.96

PM7_Back_Donation_Energy_ev -1.127

PM7_Electrophilicity_ev 3.9398402839396627

OPENEYE_Name 3-(aziridin-1-yl)-4-nitro-benzamide

SMILES c1cc(c(cc1C(=O)N)N2CC2)[N+](=O)[O-]

Canonical_SMILES NC(=O)c1ccc(c(c1)N1CC1)[N](=O)O

InChI 1/C9H9N3O3/c10-9(13)6-1-2-7(12(14)15)8(5-6)11-3-4-11/h1-2,5H,3-4H2,(H2,10,13)/f/h10H2

InChI_3D 1S/C9H10N3O3/c10-9(13)6-1-2-7(12(14)15)8(5-6)11-3-4-11/h1-2,5H,3-4H2,(H2,10,13)(H,14,15)

AuxInfo 1/1/N:1,2,8,9,3,4,6,5,7,11,10,12,14,13,15/E:(3,4)(14,15)/F:m/E:m/CRV:12.5/rA:24nCCCCCCCCCNNN+O-OOHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;s8;s5s8s9;s7;s6;s12;d7;d12;s1;s2;s3;s8;s8;s9;s9;s11;s11;/rC:.5089,3.8733,0;-.3631,3.3733,0;1.372,2.3682,0;1.3721,3.3683,0;.5,1.8682,0;-.372,2.3682,0;2.2396,3.8657,0;;1,0,0;.5,.8682,0;3.1041,3.3631,0;-1.2395,1.8708,0;-2.104,2.3733,0;2.2425,4.8657,0;-1.2424,.8708,0;.5111,4.3733,0;-.7946,3.6259,0;1.8046,2.1176,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;3.1026,2.8632,0;3.5378,3.6119,0;

Duplicates CHEMBL111860_t0;CHEMBL111860_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111860_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111860_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111860_t0.sdf

Formula	C₉H₉N₃O₃
MW	207.19
InChIKey	HTIRJKNIIIRSSH-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.44
logP	1.6936
PSA	95.76
MR	56.8064
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.21169
PM7_Total_Energy_ev	-2666.95279
PM7_Electronic_Energy_ev	-14899.15153
PM7_Dipole_Debye	5.09548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.468
PM7_LUMO_Energy_ev	-1.452
PM7_COSMO_Area_square_ang	225.72
PM7_COSMO_Volue_cubic_ang	234.49
PM7_Electron_Affinity_ev	1.452
PM7_Ionization_Energy_ev	10.468
PM7_Energy_Gap_ev	9.016
PM7_Global_Hardness_ev	4.508
PM7_Global_Softness_ev	0.22182786157941436
PM7_Chemical_Potential_ev	-5.96
PM7_Electronigativity_ev	5.96
PM7_Back_Donation_Energy_ev	-1.127
PM7_Electrophilicity_ev	3.9398402839396627
OPENEYE_Name	3-(aziridin-1-yl)-4-nitro-benzamide
SMILES	c1cc(c(cc1C(=O)N)N2CC2)[N+](=O)[O-]
Canonical_SMILES	NC(=O)c1ccc(c(c1)N1CC1)[N](=O)O
InChI	1/C9H9N3O3/c10-9(13)6-1-2-7(12(14)15)8(5-6)11-3-4-11/h1-2,5H,3-4H2,(H2,10,13)/f/h10H2
InChI_3D	1S/C9H10N3O3/c10-9(13)6-1-2-7(12(14)15)8(5-6)11-3-4-11/h1-2,5H,3-4H2,(H2,10,13)(H,14,15)
AuxInfo	1/1/N:1,2,8,9,3,4,6,5,7,11,10,12,14,13,15/E:(3,4)(14,15)/F:m/E:m/CRV:12.5/rA:24nCCCCCCCCCNNN+O-OOHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;s8;s5s8s9;s7;s6;s12;d7;d12;s1;s2;s3;s8;s8;s9;s9;s11;s11;/rC:.5089,3.8733,0;-.3631,3.3733,0;1.372,2.3682,0;1.3721,3.3683,0;.5,1.8682,0;-.372,2.3682,0;2.2396,3.8657,0;;1,0,0;.5,.8682,0;3.1041,3.3631,0;-1.2395,1.8708,0;-2.104,2.3733,0;2.2425,4.8657,0;-1.2424,.8708,0;.5111,4.3733,0;-.7946,3.6259,0;1.8046,2.1176,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;3.1026,2.8632,0;3.5378,3.6119,0;
Duplicates	CHEMBL111860_t0;CHEMBL111860_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111860_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111860_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111860_t0.sdf