CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38660 (12433)

Formula C₁₇H₂₀N₂O₃

MW 300.36

InChIKey VHLKTXFWDRXILV-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 4.2876

PSA 59.59

MR 86.5724

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.39465

PM7_Total_Energy_ev -3615.37814

PM7_Electronic_Energy_ev -26100.55494

PM7_Dipole_Debye 2.60327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.406

PM7_LUMO_Energy_ev -0.322

PM7_COSMO_Area_square_ang 343.5

PM7_COSMO_Volue_cubic_ang 371.68

PM7_Electron_Affinity_ev 0.322

PM7_Ionization_Energy_ev 8.406

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -4.364

PM7_Electronigativity_ev 4.364

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 2.355825828797625

OPENEYE_Name isopropyl ~{N}-(2-methoxy-5-phenyl-anilino)carbamate

SMILES c1ccc(cc1)c2ccc(c(c2)NNC(=O)OC(C)C)OC

Canonical_SMILES COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1

InChI 1/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)

AuxInfo 1/1/N:14,15,16,1,2,3,4,5,6,7,8,17,9,10,11,12,13,18,19,20,21,22/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8s9;s8;s7d11;;;;;s14s15;s11;s13s18;d13;s12s16;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,3.5079,0;.8675,4.5131,0;-.8675,3.5079,0;0,2.0104,0;0,3.0104,0;-.8675,4.5131,0;0,5.0208,0;-3.467,5.0054,0;-3.84,7.3704,0;-4.8349,5.6354,0;.866,6.5208,0;-4.3375,6.5029,0;-1.735,5.0105,0;-2.5995,4.508,0;-4.3316,4.5029,0;0,6.0208,0;-3.47,6.0054,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,3.2573,0;1.3012,4.7618,0;-1.3002,3.2573,0;-4.2738,7.6191,0;-3.4063,7.1216,0;-3.5913,7.8041,0;-5.2687,5.8841,0;-4.4012,5.3867,0;-5.0837,5.2016,0;.616,6.9538,0;1.116,6.0878,0;1.299,6.7708,0;-4.7712,6.7516,0;-1.7365,5.5105,0;-2.5981,4.008,0;

Duplicates ChEBI38660

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38660.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38660.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38660.sdf

Formula	C₁₇H₂₀N₂O₃
MW	300.36
InChIKey	VHLKTXFWDRXILV-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	4.2876
PSA	59.59
MR	86.5724
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.39465
PM7_Total_Energy_ev	-3615.37814
PM7_Electronic_Energy_ev	-26100.55494
PM7_Dipole_Debye	2.60327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.406
PM7_LUMO_Energy_ev	-0.322
PM7_COSMO_Area_square_ang	343.5
PM7_COSMO_Volue_cubic_ang	371.68
PM7_Electron_Affinity_ev	0.322
PM7_Ionization_Energy_ev	8.406
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-4.364
PM7_Electronigativity_ev	4.364
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	2.355825828797625
OPENEYE_Name	isopropyl ~{N}-(2-methoxy-5-phenyl-anilino)carbamate
SMILES	c1ccc(cc1)c2ccc(c(c2)NNC(=O)OC(C)C)OC
Canonical_SMILES	COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1
InChI	1/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)
AuxInfo	1/1/N:14,15,16,1,2,3,4,5,6,7,8,17,9,10,11,12,13,18,19,20,21,22/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8s9;s8;s7d11;;;;;s14s15;s11;s13s18;d13;s12s16;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,3.5079,0;.8675,4.5131,0;-.8675,3.5079,0;0,2.0104,0;0,3.0104,0;-.8675,4.5131,0;0,5.0208,0;-3.467,5.0054,0;-3.84,7.3704,0;-4.8349,5.6354,0;.866,6.5208,0;-4.3375,6.5029,0;-1.735,5.0105,0;-2.5995,4.508,0;-4.3316,4.5029,0;0,6.0208,0;-3.47,6.0054,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,3.2573,0;1.3012,4.7618,0;-1.3002,3.2573,0;-4.2738,7.6191,0;-3.4063,7.1216,0;-3.5913,7.8041,0;-5.2687,5.8841,0;-4.4012,5.3867,0;-5.0837,5.2016,0;.616,6.9538,0;1.116,6.0878,0;1.299,6.7708,0;-4.7712,6.7516,0;-1.7365,5.5105,0;-2.5981,4.008,0;
Duplicates	ChEBI38660
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38660.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38660.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38660.sdf