CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5870_s0_t0 (2550)

Formula C₉H₁₀ClN₅O₂

MW 255.66

InChIKey YWTYJOPNNQFBPC-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 1.3692

PSA 90.18

MR 70.2572

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.13568

PM7_Total_Energy_ev -3024.42338

PM7_Electronic_Energy_ev -18397.92476

PM7_Dipole_Debye 7.87076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.952

PM7_LUMO_Energy_ev -1.197

PM7_COSMO_Area_square_ang 252.13

PM7_COSMO_Volue_cubic_ang 275.94

PM7_Electron_Affinity_ev 1.197

PM7_Ionization_Energy_ev 9.952

PM7_Energy_Gap_ev 8.755

PM7_Global_Hardness_ev 4.3775

PM7_Global_Softness_ev 0.2284408909194746

PM7_Chemical_Potential_ev -5.5745

PM7_Electronigativity_ev 5.5745

PM7_Back_Donation_Energy_ev -1.094375

PM7_Electrophilicity_ev 3.5494060822387206

OPENEYE_Name (~{N}~{Z})-~{N}-[1-[(6-chloro-3-pyridyl)methyl]imidazolidin-2-ylidene]nitramide

SMILES c1cc(ncc1CN2C(=N[N+](=O)[O-])NCC2)Cl

Canonical_SMILES O[N](=O)/N=C1/NCCN1Cc1ccc(nc1)Cl

InChI 1/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)/f/h11H

InChI_3D 1S/C9H11ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)(H,16,17)

AuxInfo 1/1/N:1,2,7,8,3,9,4,5,6,17,12,10,11,13,14,15,16/E:(16,17)/F:m/E:m/CRV:15.5/rA:27nCCCCCCCCCNNNNN+O-OClHHHHHHHHHH/rB:d1;;s1d3;s2;;;s7;s4;s3d5;w6;s6s7;s6s8s9;s11;s14;d14;s5;s1;s2;s3;s7;s7;s8;s8;s9;s9;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;3.5171,-.0995,0;3.6801,-1.7132,0;2.7031,-1.4997,0;1.7328,-.0038,0;0,2.0104,0;3.7292,.8777,0;4.1834,-.8474,0;2.5981,-.505,0;4.6816,1.1826,0;4.8937,2.1599,0;5.4218,.5103,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.1361,-1.9183,0;3.5233,-2.1879,0;2.649,-1.9968,0;2.2031,-1.4989,0;1.9834,.4289,0;1.4822,-.4364,0;4.6808,-.7972,0;

Duplicates ChEBI5870_s0_t0;ChEBI5870_s0_t1;ChEBI39168_t0;ChEBI39168_t1;ChEBI39169_t0;ChEBI39169_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5870_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5870_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5870_s0_t0.sdf

Formula	C₉H₁₀ClN₅O₂
MW	255.66
InChIKey	YWTYJOPNNQFBPC-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	1.3692
PSA	90.18
MR	70.2572
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.13568
PM7_Total_Energy_ev	-3024.42338
PM7_Electronic_Energy_ev	-18397.92476
PM7_Dipole_Debye	7.87076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.952
PM7_LUMO_Energy_ev	-1.197
PM7_COSMO_Area_square_ang	252.13
PM7_COSMO_Volue_cubic_ang	275.94
PM7_Electron_Affinity_ev	1.197
PM7_Ionization_Energy_ev	9.952
PM7_Energy_Gap_ev	8.755
PM7_Global_Hardness_ev	4.3775
PM7_Global_Softness_ev	0.2284408909194746
PM7_Chemical_Potential_ev	-5.5745
PM7_Electronigativity_ev	5.5745
PM7_Back_Donation_Energy_ev	-1.094375
PM7_Electrophilicity_ev	3.5494060822387206
OPENEYE_Name	(~{N}~{Z})-~{N}-[1-[(6-chloro-3-pyridyl)methyl]imidazolidin-2-ylidene]nitramide
SMILES	c1cc(ncc1CN2C(=N[N+](=O)[O-])NCC2)Cl
Canonical_SMILES	O[N](=O)/N=C1/NCCN1Cc1ccc(nc1)Cl
InChI	1/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)/f/h11H
InChI_3D	1S/C9H11ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)(H,16,17)
AuxInfo	1/1/N:1,2,7,8,3,9,4,5,6,17,12,10,11,13,14,15,16/E:(16,17)/F:m/E:m/CRV:15.5/rA:27nCCCCCCCCCNNNNN+O-OClHHHHHHHHHH/rB:d1;;s1d3;s2;;;s7;s4;s3d5;w6;s6s7;s6s8s9;s11;s14;d14;s5;s1;s2;s3;s7;s7;s8;s8;s9;s9;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;3.5171,-.0995,0;3.6801,-1.7132,0;2.7031,-1.4997,0;1.7328,-.0038,0;0,2.0104,0;3.7292,.8777,0;4.1834,-.8474,0;2.5981,-.505,0;4.6816,1.1826,0;4.8937,2.1599,0;5.4218,.5103,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.1361,-1.9183,0;3.5233,-2.1879,0;2.649,-1.9968,0;2.2031,-1.4989,0;1.9834,.4289,0;1.4822,-.4364,0;4.6808,-.7972,0;
Duplicates	ChEBI5870_s0_t0;ChEBI5870_s0_t1;ChEBI39168_t0;ChEBI39168_t1;ChEBI39169_t0;ChEBI39169_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5870_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5870_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5870_s0_t0.sdf