CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38491_p0 (12354)

Formula C₁₁H₁₅N₃O₂

MW 221.26

InChIKey RMFNNCGOSPBBAD-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 2.0171

PSA 53.93

MR 62.8507

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.49404

PM7_Total_Energy_ev -2702.05924

PM7_Electronic_Energy_ev -16338.432

PM7_Dipole_Debye 3.0367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.591

PM7_LUMO_Energy_ev 0.191

PM7_COSMO_Area_square_ang 269.02

PM7_COSMO_Volue_cubic_ang 275.12

PM7_Electron_Affinity_ev -0.191

PM7_Ionization_Energy_ev 8.591

PM7_Energy_Gap_ev 8.782

PM7_Global_Hardness_ev 4.391

PM7_Global_Softness_ev 0.2277385561375541

PM7_Chemical_Potential_ev -4.2

PM7_Electronigativity_ev 4.2

PM7_Back_Donation_Energy_ev -1.09775

PM7_Electrophilicity_ev 2.008654065133227

OPENEYE_Name [3-[(~{E})-dimethylaminomethyleneamino]phenyl] ~{N}-methylcarbamate

SMILES c1cc(cc(c1)OC(=O)NC)N=CN(C)C

Canonical_SMILES CNC(=O)Oc1cccc(c1)/N=C/N(C)C

InChI 1/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)/f/h12H

InChI_3D 1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)/b13-8+

AuxInfo 1/1/N:9,10,11,1,2,3,4,7,5,6,8,13,12,14,15,16/E:(2,3)/F:m/E:m/rA:31nCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;;s5w7;s8s9;s7s10s11;d8;s6s8;s1;s2;s3;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;.866,3.5104,0;2.5981,3.5104,0;3.4634,-1.0063,0;2.5952,-2.505,0;1.7328,-.0038,0;1.7321,3.0104,0;2.5966,-1.505,0;.866,4.5104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-1.2531,0;2.3481,3.9434,0;2.8481,3.0774,0;3.0311,3.7604,0;3.7128,-1.4396,0;3.214,-.5729,0;3.8968,-.7569,0;3.0952,-2.5057,0;2.0952,-2.5043,0;2.5945,-3.005,0;1.7321,2.5104,0;

Duplicates ChEBI38491_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38491_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38491_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38491_p0.sdf

Formula	C₁₁H₁₅N₃O₂
MW	221.26
InChIKey	RMFNNCGOSPBBAD-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	2.0171
PSA	53.93
MR	62.8507
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.49404
PM7_Total_Energy_ev	-2702.05924
PM7_Electronic_Energy_ev	-16338.432
PM7_Dipole_Debye	3.0367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.591
PM7_LUMO_Energy_ev	0.191
PM7_COSMO_Area_square_ang	269.02
PM7_COSMO_Volue_cubic_ang	275.12
PM7_Electron_Affinity_ev	-0.191
PM7_Ionization_Energy_ev	8.591
PM7_Energy_Gap_ev	8.782
PM7_Global_Hardness_ev	4.391
PM7_Global_Softness_ev	0.2277385561375541
PM7_Chemical_Potential_ev	-4.2
PM7_Electronigativity_ev	4.2
PM7_Back_Donation_Energy_ev	-1.09775
PM7_Electrophilicity_ev	2.008654065133227
OPENEYE_Name	[3-[(~{E})-dimethylaminomethyleneamino]phenyl] ~{N}-methylcarbamate
SMILES	c1cc(cc(c1)OC(=O)NC)N=CN(C)C
Canonical_SMILES	CNC(=O)Oc1cccc(c1)/N=C/N(C)C
InChI	1/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)/f/h12H
InChI_3D	1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)/b13-8+
AuxInfo	1/1/N:9,10,11,1,2,3,4,7,5,6,8,13,12,14,15,16/E:(2,3)/F:m/E:m/rA:31nCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;;s5w7;s8s9;s7s10s11;d8;s6s8;s1;s2;s3;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;.866,3.5104,0;2.5981,3.5104,0;3.4634,-1.0063,0;2.5952,-2.505,0;1.7328,-.0038,0;1.7321,3.0104,0;2.5966,-1.505,0;.866,4.5104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-1.2531,0;2.3481,3.9434,0;2.8481,3.0774,0;3.0311,3.7604,0;3.7128,-1.4396,0;3.214,-.5729,0;3.8968,-.7569,0;3.0952,-2.5057,0;2.0952,-2.5043,0;2.5945,-3.005,0;1.7321,2.5104,0;
Duplicates	ChEBI38491_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38491_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38491_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38491_p0.sdf