CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188845 (103127)

Formula C₁₇H₁₃N₃O

MW 275.31

InChIKey WROPJMIXTSCFKW-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 5.2286

PSA 53.82

MR 83.7437

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.82791

PM7_Total_Energy_ev -3115.21751

PM7_Electronic_Energy_ev -20400.12887

PM7_Dipole_Debye 4.32623

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.922

PM7_LUMO_Energy_ev -1.825

PM7_COSMO_Area_square_ang 308.49

PM7_COSMO_Volue_cubic_ang 325.06

PM7_Electron_Affinity_ev 1.825

PM7_Ionization_Energy_ev 8.922

PM7_Energy_Gap_ev 7.097

PM7_Global_Hardness_ev 3.5485

PM7_Global_Softness_ev 0.2818092151613358

PM7_Chemical_Potential_ev -5.3735

PM7_Electronigativity_ev 5.3735

PM7_Back_Donation_Energy_ev -0.887125

PM7_Electrophilicity_ev 4.068550408623362

OPENEYE_Name (1~{E})-1-(2-naphthylimino)-3-phenyl-urea

SMILES c1ccc(cc1)NC(=O)N=Nc2ccc3ccccc3c2

Canonical_SMILES O=C(Nc1ccccc1)/N=N/c1ccc2c(c1)cccc2

InChI 1/C17H13N3O/c21-17(18-15-8-2-1-3-9-15)20-19-16-11-10-13-6-4-5-7-14(13)12-16/h1-12H,(H,18,21)/f/h18H

InChI_3D 1S/C17H13N3O/c21-17(18-15-8-2-1-3-9-15)20-19-16-11-10-13-6-4-5-7-14(13)12-16/h1-12H,(H,18,21)/b20-19+

AuxInfo 1/1/N:1,4,5,2,3,6,7,10,11,8,9,12,13,14,16,15,17,20,18,19,21/E:(2,3)(8,9)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;s4;d5;;d6s8;d7s12s13;s9d12;d10s11;;s15;s17w18;s16s17;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;/rC:7.8114,5.5143,0;;0,1.0057,0;7.8146,4.5142,0;6.9467,6.0166,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;6.9442,4.0114,0;6.0763,5.5137,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;6.0706,4.5086,0;5.205,3.0084,0;4.3394,1.5081,0;4.3391,2.5081,0;5.2047,4.0084,0;6.0712,2.5086,0;8.2444,5.7644,0;-.4327,-.2506,0;-.4337,1.2544,0;8.248,4.265,0;6.9473,6.5166,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;6.9458,3.5114,0;5.644,5.7649,0;2.5999,2.0124,0;4.7717,4.2583,0;

Duplicates ChEBI188845

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188845.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188845.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188845.sdf

Formula	C₁₇H₁₃N₃O
MW	275.31
InChIKey	WROPJMIXTSCFKW-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	5.2286
PSA	53.82
MR	83.7437
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.82791
PM7_Total_Energy_ev	-3115.21751
PM7_Electronic_Energy_ev	-20400.12887
PM7_Dipole_Debye	4.32623
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.922
PM7_LUMO_Energy_ev	-1.825
PM7_COSMO_Area_square_ang	308.49
PM7_COSMO_Volue_cubic_ang	325.06
PM7_Electron_Affinity_ev	1.825
PM7_Ionization_Energy_ev	8.922
PM7_Energy_Gap_ev	7.097
PM7_Global_Hardness_ev	3.5485
PM7_Global_Softness_ev	0.2818092151613358
PM7_Chemical_Potential_ev	-5.3735
PM7_Electronigativity_ev	5.3735
PM7_Back_Donation_Energy_ev	-0.887125
PM7_Electrophilicity_ev	4.068550408623362
OPENEYE_Name	(1~{E})-1-(2-naphthylimino)-3-phenyl-urea
SMILES	c1ccc(cc1)NC(=O)N=Nc2ccc3ccccc3c2
Canonical_SMILES	O=C(Nc1ccccc1)/N=N/c1ccc2c(c1)cccc2
InChI	1/C17H13N3O/c21-17(18-15-8-2-1-3-9-15)20-19-16-11-10-13-6-4-5-7-14(13)12-16/h1-12H,(H,18,21)/f/h18H
InChI_3D	1S/C17H13N3O/c21-17(18-15-8-2-1-3-9-15)20-19-16-11-10-13-6-4-5-7-14(13)12-16/h1-12H,(H,18,21)/b20-19+
AuxInfo	1/1/N:1,4,5,2,3,6,7,10,11,8,9,12,13,14,16,15,17,20,18,19,21/E:(2,3)(8,9)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;s4;d5;;d6s8;d7s12s13;s9d12;d10s11;;s15;s17w18;s16s17;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;/rC:7.8114,5.5143,0;;0,1.0057,0;7.8146,4.5142,0;6.9467,6.0166,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;6.9442,4.0114,0;6.0763,5.5137,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;6.0706,4.5086,0;5.205,3.0084,0;4.3394,1.5081,0;4.3391,2.5081,0;5.2047,4.0084,0;6.0712,2.5086,0;8.2444,5.7644,0;-.4327,-.2506,0;-.4337,1.2544,0;8.248,4.265,0;6.9473,6.5166,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;6.9458,3.5114,0;5.644,5.7649,0;2.5999,2.0124,0;4.7717,4.2583,0;
Duplicates	ChEBI188845
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188845.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188845.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188845.sdf