CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183369_p0 (98181)

Formula C₂₁H₂₁N₃O₃

MW 363.42

InChIKey QBOVHWYNQMSOLX-FHGMOFAHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.51

logP 5.0752

PSA 85.94

MR 106.72

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.32375

PM7_Total_Energy_ev -4305.42519

PM7_Electronic_Energy_ev -32897.63996

PM7_Dipole_Debye 6.86093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.452

PM7_LUMO_Energy_ev -1.016

PM7_COSMO_Area_square_ang 397.76

PM7_COSMO_Volue_cubic_ang 435.38

PM7_Electron_Affinity_ev 1.016

PM7_Ionization_Energy_ev 8.452

PM7_Energy_Gap_ev 7.436

PM7_Global_Hardness_ev 3.718

PM7_Global_Softness_ev 0.2689618074233459

PM7_Chemical_Potential_ev -4.734

PM7_Electronigativity_ev 4.734

PM7_Back_Donation_Energy_ev -0.9295

PM7_Electrophilicity_ev 3.0138187197417965

OPENEYE_Name [(~{Z})-[1-amino-2-(1-naphthyl)ethylidene]amino] ~{N}-(2-ethoxyphenyl)carbamate

SMILES c1ccc2c(c1)cccc2CC(=NOC(=O)Nc3ccccc3OCC)N

Canonical_SMILES CCOc1ccccc1NC(=O)O/N=C(/Cc1cccc2c1cccc2)N

InChI 1/C21H21N3O3/c1-2-26-19-13-6-5-12-18(19)23-21(25)27-24-20(22)14-16-10-7-9-15-8-3-4-11-17(15)16/h3-13H,2,14H2,1H3,(H2,22,24)(H,23,25)/f/h23H,22H2

InChI_3D 1S/C21H21N3O3/c1-2-26-19-13-6-5-12-18(19)23-21(25)27-24-20(22)14-16-10-7-9-15-8-3-4-11-17(15)16/h3-13H,2,14H2,1H3,(H2,22,24)(H,23,25)

AuxInfo 1/1/N:19,21,1,2,3,4,5,6,8,9,7,10,11,20,12,14,13,15,16,17,18,23,24,22,25,26,27/F:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s5;s3;s4;d6s8;d7s12;d9s13;d10;d11s15;;;;s14s17;s19;w17;s17;s15s18;d18;s16s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s21;s23;s23;s24;/rC:;0,1.0057,0;8.6598,4.0234,0;8.6629,5.0234,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;7.795,3.5211,0;7.7926,5.5263,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;6.9246,4.024,0;6.919,5.0291,0;2.5959,3.5124,0;5.1926,4.0193,0;6.0537,7.5293,0;2.5985,2.5124,0;6.0534,6.5293,0;3.4605,4.0147,0;1.7285,4.0101,0;6.0599,3.5216,0;5.1899,5.0193,0;6.0531,5.5293,0;4.3279,3.517,0;-.4327,-.2506,0;-.4337,1.2544,0;9.0927,3.7733,0;9.0964,5.2727,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;7.7956,3.0211,0;7.7942,6.0263,0;6.5537,7.5292,0;5.5537,7.5295,0;6.0538,8.0293,0;2.0985,2.5111,0;3.0985,2.5137,0;5.5534,6.5295,0;6.5534,6.5292,0;1.2962,3.7589,0;1.7272,4.5101,0;6.0613,3.0216,0;

Duplicates ChEBI183369_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183369_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183369_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183369_p0.sdf

Formula	C₂₁H₂₁N₃O₃
MW	363.42
InChIKey	QBOVHWYNQMSOLX-FHGMOFAHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.51
logP	5.0752
PSA	85.94
MR	106.72
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.32375
PM7_Total_Energy_ev	-4305.42519
PM7_Electronic_Energy_ev	-32897.63996
PM7_Dipole_Debye	6.86093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.452
PM7_LUMO_Energy_ev	-1.016
PM7_COSMO_Area_square_ang	397.76
PM7_COSMO_Volue_cubic_ang	435.38
PM7_Electron_Affinity_ev	1.016
PM7_Ionization_Energy_ev	8.452
PM7_Energy_Gap_ev	7.436
PM7_Global_Hardness_ev	3.718
PM7_Global_Softness_ev	0.2689618074233459
PM7_Chemical_Potential_ev	-4.734
PM7_Electronigativity_ev	4.734
PM7_Back_Donation_Energy_ev	-0.9295
PM7_Electrophilicity_ev	3.0138187197417965
OPENEYE_Name	[(~{Z})-[1-amino-2-(1-naphthyl)ethylidene]amino] ~{N}-(2-ethoxyphenyl)carbamate
SMILES	c1ccc2c(c1)cccc2CC(=NOC(=O)Nc3ccccc3OCC)N
Canonical_SMILES	CCOc1ccccc1NC(=O)O/N=C(/Cc1cccc2c1cccc2)N
InChI	1/C21H21N3O3/c1-2-26-19-13-6-5-12-18(19)23-21(25)27-24-20(22)14-16-10-7-9-15-8-3-4-11-17(15)16/h3-13H,2,14H2,1H3,(H2,22,24)(H,23,25)/f/h23H,22H2
InChI_3D	1S/C21H21N3O3/c1-2-26-19-13-6-5-12-18(19)23-21(25)27-24-20(22)14-16-10-7-9-15-8-3-4-11-17(15)16/h3-13H,2,14H2,1H3,(H2,22,24)(H,23,25)
AuxInfo	1/1/N:19,21,1,2,3,4,5,6,8,9,7,10,11,20,12,14,13,15,16,17,18,23,24,22,25,26,27/F:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s5;s3;s4;d6s8;d7s12;d9s13;d10;d11s15;;;;s14s17;s19;w17;s17;s15s18;d18;s16s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s21;s23;s23;s24;/rC:;0,1.0057,0;8.6598,4.0234,0;8.6629,5.0234,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;7.795,3.5211,0;7.7926,5.5263,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;6.9246,4.024,0;6.919,5.0291,0;2.5959,3.5124,0;5.1926,4.0193,0;6.0537,7.5293,0;2.5985,2.5124,0;6.0534,6.5293,0;3.4605,4.0147,0;1.7285,4.0101,0;6.0599,3.5216,0;5.1899,5.0193,0;6.0531,5.5293,0;4.3279,3.517,0;-.4327,-.2506,0;-.4337,1.2544,0;9.0927,3.7733,0;9.0964,5.2727,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;7.7956,3.0211,0;7.7942,6.0263,0;6.5537,7.5292,0;5.5537,7.5295,0;6.0538,8.0293,0;2.0985,2.5111,0;3.0985,2.5137,0;5.5534,6.5295,0;6.5534,6.5292,0;1.2962,3.7589,0;1.7272,4.5101,0;6.0613,3.0216,0;
Duplicates	ChEBI183369_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183369_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183369_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183369_p0.sdf