CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8976 (4023)

Formula C₁₅H₁₄N₄O

MW 266.3

InChIKey OJZZJTLBYXHUSJ-JLGFQASFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 3.3633

PSA 58.95

MR 79.7164

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.24664

PM7_Total_Energy_ev -3070.6816

PM7_Electronic_Energy_ev -20295.07241

PM7_Dipole_Debye 8.05417

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.196

PM7_LUMO_Energy_ev -0.328

PM7_COSMO_Area_square_ang 296.03

PM7_COSMO_Volue_cubic_ang 312.98

PM7_Electron_Affinity_ev 0.328

PM7_Ionization_Energy_ev 8.196

PM7_Energy_Gap_ev 7.868

PM7_Global_Hardness_ev 3.934

PM7_Global_Softness_ev 0.2541942043721403

PM7_Chemical_Potential_ev -4.262

PM7_Electronigativity_ev 4.262

PM7_Back_Donation_Energy_ev -0.9835

PM7_Electrophilicity_ev 2.3086736146415863

OPENEYE_Name 1-(1-methylindol-5-yl)-3-(3-pyridyl)urea

SMILES c1cc(cnc1)NC(=O)Nc2ccc3c(c2)ccn3C

Canonical_SMILES O=C(Nc1cccnc1)Nc1ccc2c(c1)ccn2C

InChI 1/C15H14N4O/c1-19-8-6-11-9-12(4-5-14(11)19)17-15(20)18-13-3-2-7-16-10-13/h2-10H,1H3,(H2,17,18,20)/f/h17-18H

InChI_3D 1S/C15H14N4O/c1-19-8-6-11-9-12(4-5-14(11)19)17-15(20)18-13-3-2-7-16-10-13/h2-10H,1H3,(H2,17,18,20)

AuxInfo 1/1/N:15,1,3,4,2,5,7,9,6,8,10,12,13,11,14,16,18,19,17,20/F:m/rA:34nCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;;d5;s5s6;s2d10;s4d6;s3d8;;;d7s8;s9s11s15;s12s14;s13s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s18;s19;/rC:-5.1991,-.01,0;.868,1.5138,0;-4.3302,-.505,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;-5.202,.9952,0;-3.467,1.0002,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;;-3.4641,-.005,0;-1.732,-.0025,0;3.0028,2.268,0;-4.336,1.5054,0;2.6938,1.3169,0;-.8653,-.5013,0;-2.5974,-.5038,0;-1.7335,.9975,0;-5.631,-.2619,0;.868,2.0138,0;-4.3287,-1.005,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;-5.6365,1.2426,0;-3.034,1.2502,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-.8646,-1.0013,0;-2.5966,-1.0038,0;

Duplicates ChEBI8976

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8976.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8976.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8976.sdf

Formula	C₁₅H₁₄N₄O
MW	266.3
InChIKey	OJZZJTLBYXHUSJ-JLGFQASFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	3.3633
PSA	58.95
MR	79.7164
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.24664
PM7_Total_Energy_ev	-3070.6816
PM7_Electronic_Energy_ev	-20295.07241
PM7_Dipole_Debye	8.05417
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.196
PM7_LUMO_Energy_ev	-0.328
PM7_COSMO_Area_square_ang	296.03
PM7_COSMO_Volue_cubic_ang	312.98
PM7_Electron_Affinity_ev	0.328
PM7_Ionization_Energy_ev	8.196
PM7_Energy_Gap_ev	7.868
PM7_Global_Hardness_ev	3.934
PM7_Global_Softness_ev	0.2541942043721403
PM7_Chemical_Potential_ev	-4.262
PM7_Electronigativity_ev	4.262
PM7_Back_Donation_Energy_ev	-0.9835
PM7_Electrophilicity_ev	2.3086736146415863
OPENEYE_Name	1-(1-methylindol-5-yl)-3-(3-pyridyl)urea
SMILES	c1cc(cnc1)NC(=O)Nc2ccc3c(c2)ccn3C
Canonical_SMILES	O=C(Nc1cccnc1)Nc1ccc2c(c1)ccn2C
InChI	1/C15H14N4O/c1-19-8-6-11-9-12(4-5-14(11)19)17-15(20)18-13-3-2-7-16-10-13/h2-10H,1H3,(H2,17,18,20)/f/h17-18H
InChI_3D	1S/C15H14N4O/c1-19-8-6-11-9-12(4-5-14(11)19)17-15(20)18-13-3-2-7-16-10-13/h2-10H,1H3,(H2,17,18,20)
AuxInfo	1/1/N:15,1,3,4,2,5,7,9,6,8,10,12,13,11,14,16,18,19,17,20/F:m/rA:34nCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;;d5;s5s6;s2d10;s4d6;s3d8;;;d7s8;s9s11s15;s12s14;s13s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s18;s19;/rC:-5.1991,-.01,0;.868,1.5138,0;-4.3302,-.505,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;-5.202,.9952,0;-3.467,1.0002,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;;-3.4641,-.005,0;-1.732,-.0025,0;3.0028,2.268,0;-4.336,1.5054,0;2.6938,1.3169,0;-.8653,-.5013,0;-2.5974,-.5038,0;-1.7335,.9975,0;-5.631,-.2619,0;.868,2.0138,0;-4.3287,-1.005,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;-5.6365,1.2426,0;-3.034,1.2502,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-.8646,-1.0013,0;-2.5966,-1.0038,0;
Duplicates	ChEBI8976
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8976.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8976.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8976.sdf