CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192661_s0_t0 (106227)

Formula C₁₄H₁₇N₃O₃

MW 275.31

InChIKey SMBDGASUWGZVPP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.24

logP 2.34918

PSA 96.92

MR 78.6233

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.72407

PM7_Total_Energy_ev -3389.72012

PM7_Electronic_Energy_ev -23583.40609

PM7_Dipole_Debye 11.0153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev -1.177

PM7_COSMO_Area_square_ang 296.36

PM7_COSMO_Volue_cubic_ang 340.26

PM7_Electron_Affinity_ev 1.177

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 7.878

PM7_Global_Hardness_ev 3.939

PM7_Global_Softness_ev 0.2538715410002539

PM7_Chemical_Potential_ev -5.116

PM7_Electronigativity_ev 5.116

PM7_Back_Donation_Energy_ev -0.98475

PM7_Electrophilicity_ev 3.3223478040111702

OPENEYE_Name (2~{S})-2-(hydroxymethyl)-3-(5-nitro-2-pyrrolidin-1-yl-phenyl)propanenitrile

SMILES C(#N)C(Cc1cc(ccc1N2CCCC2)[N+](=O)[O-])CO

Canonical_SMILES OC[C@@H](Cc1cc(ccc1N1CCCC1)[N](=O)O)C#N

InChI 1/C14H17N3O3/c15-9-11(10-18)7-12-8-13(17(19)20)3-4-14(12)16-5-1-2-6-16/h3-4,8,11,18H,1-2,5-7,10H2

InChI_3D 1S/C14H18N3O3/c15-9-11(10-18)7-12-8-13(17(19)20)3-4-14(12)16-5-1-2-6-16/h3-4,8,11,18H,1-2,5-7,10H2,(H,19,20)/t11-/m0/s1

AuxInfo 1/0/N:8,9,3,2,10,11,12,4,1,13,14,5,7,6,15,16,17,20,18,19/E:(1,2)(5,6)(19,20)/CRV:17.5/rA:37cCCCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHHHHHHHH/rB:;d2;;s4;s2d5;s3d4;;s8;s8;s9;s5;;s1s12s13;t1;s6s10s11;s7;s17;d17;s13;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s20;/rC:4.2476,2.5327,0;-.369,3.0388,0;-.3705,4.044,0;1.3645,4.0466,0;1.366,3.0414,0;.4993,2.5426,0;.4962,4.553,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.8816,2.1665,0;4.6138,1.1667,0;3.7477,1.6666,0;4.7476,3.3987,0;.5008,1.5426,0;.4947,5.553,0;-.3721,6.0517,0;1.3599,6.0543,0;5.4798,.6667,0;-.8013,2.7875,0;-.8047,4.292,0;1.7978,4.296,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;2.6317,1.7335,0;3.1316,2.5996,0;4.3638,.7336,0;4.8637,1.5997,0;3.4977,1.2336,0;5.4799,.1667,0;

Duplicates ChEBI192661_s0_t0;ChEBI192661_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192661_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192661_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192661_s0_t0.sdf

Formula	C₁₄H₁₇N₃O₃
MW	275.31
InChIKey	SMBDGASUWGZVPP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.24
logP	2.34918
PSA	96.92
MR	78.6233
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.72407
PM7_Total_Energy_ev	-3389.72012
PM7_Electronic_Energy_ev	-23583.40609
PM7_Dipole_Debye	11.0153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	-1.177
PM7_COSMO_Area_square_ang	296.36
PM7_COSMO_Volue_cubic_ang	340.26
PM7_Electron_Affinity_ev	1.177
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	7.878
PM7_Global_Hardness_ev	3.939
PM7_Global_Softness_ev	0.2538715410002539
PM7_Chemical_Potential_ev	-5.116
PM7_Electronigativity_ev	5.116
PM7_Back_Donation_Energy_ev	-0.98475
PM7_Electrophilicity_ev	3.3223478040111702
OPENEYE_Name	(2~{S})-2-(hydroxymethyl)-3-(5-nitro-2-pyrrolidin-1-yl-phenyl)propanenitrile
SMILES	C(#N)C(Cc1cc(ccc1N2CCCC2)[N+](=O)[O-])CO
Canonical_SMILES	OC[C@@H](Cc1cc(ccc1N1CCCC1)[N](=O)O)C#N
InChI	1/C14H17N3O3/c15-9-11(10-18)7-12-8-13(17(19)20)3-4-14(12)16-5-1-2-6-16/h3-4,8,11,18H,1-2,5-7,10H2
InChI_3D	1S/C14H18N3O3/c15-9-11(10-18)7-12-8-13(17(19)20)3-4-14(12)16-5-1-2-6-16/h3-4,8,11,18H,1-2,5-7,10H2,(H,19,20)/t11-/m0/s1
AuxInfo	1/0/N:8,9,3,2,10,11,12,4,1,13,14,5,7,6,15,16,17,20,18,19/E:(1,2)(5,6)(19,20)/CRV:17.5/rA:37cCCCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHHHHHHHH/rB:;d2;;s4;s2d5;s3d4;;s8;s8;s9;s5;;s1s12s13;t1;s6s10s11;s7;s17;d17;s13;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s20;/rC:4.2476,2.5327,0;-.369,3.0388,0;-.3705,4.044,0;1.3645,4.0466,0;1.366,3.0414,0;.4993,2.5426,0;.4962,4.553,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.8816,2.1665,0;4.6138,1.1667,0;3.7477,1.6666,0;4.7476,3.3987,0;.5008,1.5426,0;.4947,5.553,0;-.3721,6.0517,0;1.3599,6.0543,0;5.4798,.6667,0;-.8013,2.7875,0;-.8047,4.292,0;1.7978,4.296,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;2.6317,1.7335,0;3.1316,2.5996,0;4.3638,.7336,0;4.8637,1.5997,0;3.4977,1.2336,0;5.4799,.1667,0;
Duplicates	ChEBI192661_s0_t0;ChEBI192661_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192661_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192661_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192661_s0_t0.sdf