CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190671 (104603)

Formula C₁₇H₂₁N₃O

MW 283.37

InChIKey NGGRXCCACIAMPB-VEWCPZSHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 4.3228

PSA 44.37

MR 88.9844

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.83225

PM7_Total_Energy_ev -3225.43087

PM7_Electronic_Energy_ev -22979.49955

PM7_Dipole_Debye 4.48266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.586

PM7_LUMO_Energy_ev 0.129

PM7_COSMO_Area_square_ang 330.56

PM7_COSMO_Volue_cubic_ang 358.18

PM7_Electron_Affinity_ev -0.129

PM7_Ionization_Energy_ev 7.586

PM7_Energy_Gap_ev 7.715

PM7_Global_Hardness_ev 3.8575

PM7_Global_Softness_ev 0.2592352559948153

PM7_Chemical_Potential_ev -3.7285

PM7_Electronigativity_ev 3.7285

PM7_Back_Donation_Energy_ev -0.964375

PM7_Electrophilicity_ev 1.801906966947505

OPENEYE_Name 1-[4-(diethylamino)phenyl]-3-phenyl-urea

SMILES c1ccc(cc1)NC(=O)Nc2ccc(cc2)N(CC)CC

Canonical_SMILES CCN(c1ccc(cc1)NC(=O)Nc1ccccc1)CC

InChI 1/C17H21N3O/c1-3-20(4-2)16-12-10-15(11-13-16)19-17(21)18-14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3,(H2,18,19,21)/f/h18-19H

InChI_3D 1S/C17H21N3O/c1-3-20(4-2)16-12-10-15(11-13-16)19-17(21)18-14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3,(H2,18,19,21)

AuxInfo 1/1/N:14,15,16,17,1,2,3,4,5,6,7,8,9,10,11,12,13,18,19,20,21/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s10s13;s11s13;s12s16s17;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4627,3.7579,0;2.5952,5.2604,0;4.3332,4.2605,0;3.4657,5.763,0;0,2.0104,0;2.5981,4.2604,0;4.3391,5.2656,0;.866,4.2604,0;6.9372,4.7656,0;5.2052,7.7656,0;6.0712,5.2656,0;5.2052,6.7656,0;0,3.7604,0;1.7321,3.7604,0;5.2052,5.7656,0;.866,5.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4619,3.2579,0;2.1618,5.5098,0;4.7655,4.0092,0;3.4642,6.263,0;6.6872,4.3326,0;7.1872,5.1986,0;7.3702,4.5156,0;4.7052,7.7656,0;5.7052,7.7656,0;5.2052,8.2656,0;6.3212,5.6986,0;5.8212,4.8326,0;4.7052,6.7656,0;5.7052,6.7656,0;-.433,4.0104,0;1.7321,3.2604,0;

Duplicates ChEBI190671

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190671.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190671.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190671.sdf

Formula	C₁₇H₂₁N₃O
MW	283.37
InChIKey	NGGRXCCACIAMPB-VEWCPZSHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	4.3228
PSA	44.37
MR	88.9844
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.83225
PM7_Total_Energy_ev	-3225.43087
PM7_Electronic_Energy_ev	-22979.49955
PM7_Dipole_Debye	4.48266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.586
PM7_LUMO_Energy_ev	0.129
PM7_COSMO_Area_square_ang	330.56
PM7_COSMO_Volue_cubic_ang	358.18
PM7_Electron_Affinity_ev	-0.129
PM7_Ionization_Energy_ev	7.586
PM7_Energy_Gap_ev	7.715
PM7_Global_Hardness_ev	3.8575
PM7_Global_Softness_ev	0.2592352559948153
PM7_Chemical_Potential_ev	-3.7285
PM7_Electronigativity_ev	3.7285
PM7_Back_Donation_Energy_ev	-0.964375
PM7_Electrophilicity_ev	1.801906966947505
OPENEYE_Name	1-[4-(diethylamino)phenyl]-3-phenyl-urea
SMILES	c1ccc(cc1)NC(=O)Nc2ccc(cc2)N(CC)CC
Canonical_SMILES	CCN(c1ccc(cc1)NC(=O)Nc1ccccc1)CC
InChI	1/C17H21N3O/c1-3-20(4-2)16-12-10-15(11-13-16)19-17(21)18-14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3,(H2,18,19,21)/f/h18-19H
InChI_3D	1S/C17H21N3O/c1-3-20(4-2)16-12-10-15(11-13-16)19-17(21)18-14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3,(H2,18,19,21)
AuxInfo	1/1/N:14,15,16,17,1,2,3,4,5,6,7,8,9,10,11,12,13,18,19,20,21/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s10s13;s11s13;s12s16s17;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4627,3.7579,0;2.5952,5.2604,0;4.3332,4.2605,0;3.4657,5.763,0;0,2.0104,0;2.5981,4.2604,0;4.3391,5.2656,0;.866,4.2604,0;6.9372,4.7656,0;5.2052,7.7656,0;6.0712,5.2656,0;5.2052,6.7656,0;0,3.7604,0;1.7321,3.7604,0;5.2052,5.7656,0;.866,5.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4619,3.2579,0;2.1618,5.5098,0;4.7655,4.0092,0;3.4642,6.263,0;6.6872,4.3326,0;7.1872,5.1986,0;7.3702,4.5156,0;4.7052,7.7656,0;5.7052,7.7656,0;5.2052,8.2656,0;6.3212,5.6986,0;5.8212,4.8326,0;4.7052,6.7656,0;5.7052,6.7656,0;-.433,4.0104,0;1.7321,3.2604,0;
Duplicates	ChEBI190671
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190671.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190671.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190671.sdf