CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39183_s0_t0 (12670)

Formula C₇H₁₄N₄O₃

MW 202.21

InChIKey YKBZOVFACRVRJN-DEPUQRHONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.3

logP 0.576

PSA 95.31

MR 50.5469

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.09869

PM7_Total_Energy_ev -2675.82673

PM7_Electronic_Energy_ev -15336.63826

PM7_Dipole_Debye 9.20989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.066

PM7_LUMO_Energy_ev -0.21

PM7_COSMO_Area_square_ang 231.44

PM7_COSMO_Volue_cubic_ang 236.11

PM7_Electron_Affinity_ev 0.21

PM7_Ionization_Energy_ev 10.066

PM7_Energy_Gap_ev 9.856

PM7_Global_Hardness_ev 4.928

PM7_Global_Softness_ev 0.20292207792207792

PM7_Chemical_Potential_ev -5.138

PM7_Electronigativity_ev 5.138

PM7_Back_Donation_Energy_ev -1.232

PM7_Electrophilicity_ev 2.6784744318181817

OPENEYE_Name 1-methyl-2-nitro-3-[[(3~{S})-tetrahydrofuran-3-yl]methyl]guanidine

SMILES C(=N[N+](=O)[O-])(NC)NCC1CCOC1

Canonical_SMILES CN/C(=N/[N](=O)O)/NC[C@H]1COCC1

InChI 1/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)/f/h8-9H

InChI_3D 1S/C7H15N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H,12,13)(H2,8,9,10)/t6-/m0/s1

AuxInfo 1/1/N:6,2,3,7,4,5,1,9,10,8,11,12,13,14/E:(12,13)/F:m/E:m/CRV:11.5/rA:28cCCCCCCCNNNN+O-OOHHHHHHHHHHHHHH/rB:;s2;;s2s4;;s5;w1;s1s6;s1s7;s8;s11;d11;s3s4;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s9;s10;/rC:3.998,-1.5276,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;5.6461,-.9951,0;2.7127,-.3666,0;3.3276,-2.2697,0;4.9758,-1.7371,0;3.6905,-.5761,0;3.6351,-3.2213,0;2.9648,-3.9633,0;4.6129,-3.4307,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;5.2751,-.6599,0;6.0171,-1.3302,0;5.9813,-.624,0;2.6079,-.8555,0;2.8174,.1223,0;5.1295,-2.2129,0;4.0256,-.2051,0;

Duplicates ChEBI39183_s0_t0;ChEBI39183_s0_t1;ChEBI39184_s0_t0;ChEBI39184_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39183_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39183_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39183_s0_t0.sdf

Formula	C₇H₁₄N₄O₃
MW	202.21
InChIKey	YKBZOVFACRVRJN-DEPUQRHONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.3
logP	0.576
PSA	95.31
MR	50.5469
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.09869
PM7_Total_Energy_ev	-2675.82673
PM7_Electronic_Energy_ev	-15336.63826
PM7_Dipole_Debye	9.20989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.066
PM7_LUMO_Energy_ev	-0.21
PM7_COSMO_Area_square_ang	231.44
PM7_COSMO_Volue_cubic_ang	236.11
PM7_Electron_Affinity_ev	0.21
PM7_Ionization_Energy_ev	10.066
PM7_Energy_Gap_ev	9.856
PM7_Global_Hardness_ev	4.928
PM7_Global_Softness_ev	0.20292207792207792
PM7_Chemical_Potential_ev	-5.138
PM7_Electronigativity_ev	5.138
PM7_Back_Donation_Energy_ev	-1.232
PM7_Electrophilicity_ev	2.6784744318181817
OPENEYE_Name	1-methyl-2-nitro-3-[[(3~{S})-tetrahydrofuran-3-yl]methyl]guanidine
SMILES	C(=N[N+](=O)[O-])(NC)NCC1CCOC1
Canonical_SMILES	CN/C(=N/[N](=O)O)/NC[C@H]1COCC1
InChI	1/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)/f/h8-9H
InChI_3D	1S/C7H15N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H,12,13)(H2,8,9,10)/t6-/m0/s1
AuxInfo	1/1/N:6,2,3,7,4,5,1,9,10,8,11,12,13,14/E:(12,13)/F:m/E:m/CRV:11.5/rA:28cCCCCCCCNNNN+O-OOHHHHHHHHHHHHHH/rB:;s2;;s2s4;;s5;w1;s1s6;s1s7;s8;s11;d11;s3s4;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s9;s10;/rC:3.998,-1.5276,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;5.6461,-.9951,0;2.7127,-.3666,0;3.3276,-2.2697,0;4.9758,-1.7371,0;3.6905,-.5761,0;3.6351,-3.2213,0;2.9648,-3.9633,0;4.6129,-3.4307,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;5.2751,-.6599,0;6.0171,-1.3302,0;5.9813,-.624,0;2.6079,-.8555,0;2.8174,.1223,0;5.1295,-2.2129,0;4.0256,-.2051,0;
Duplicates	ChEBI39183_s0_t0;ChEBI39183_s0_t1;ChEBI39184_s0_t0;ChEBI39184_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39183_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39183_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39183_s0_t0.sdf