CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112444 (13646)

Formula C₁₉H₁₆N₄O₂

MW 332.36

InChIKey MEXFSVFVOVVWNG-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 4.9213

PSA 82.95

MR 97.4831

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.76312

PM7_Total_Energy_ev -3883.92196

PM7_Electronic_Energy_ev -27658.03379

PM7_Dipole_Debye 4.77584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.384

PM7_LUMO_Energy_ev -0.608

PM7_COSMO_Area_square_ang 355.72

PM7_COSMO_Volue_cubic_ang 382.85

PM7_Electron_Affinity_ev 0.608

PM7_Ionization_Energy_ev 8.384

PM7_Energy_Gap_ev 7.776

PM7_Global_Hardness_ev 3.888

PM7_Global_Softness_ev 0.257201646090535

PM7_Chemical_Potential_ev -4.496

PM7_Electronigativity_ev 4.496

PM7_Back_Donation_Energy_ev -0.972

PM7_Electrophilicity_ev 2.599539094650206

OPENEYE_Name 1-(m-tolyl)-3-(3-oxazol-5-yl-1~{H}-indol-6-yl)urea

SMILES c1cc(cc(c1)NC(=O)Nc2ccc3c(c[nH]c3c2)c4cnco4)C

Canonical_SMILES O=C(Nc1cccc(c1)C)Nc1ccc2c(c1)[nH]cc2c1cnco1

InChI 1/C19H16N4O2/c1-12-3-2-4-13(7-12)22-19(24)23-14-5-6-15-16(9-21-17(15)8-14)18-10-20-11-25-18/h2-11,21H,1H3,(H2,22,23,24)/f/h22-23H

InChI_3D 1S/C19H16N4O2/c1-12-3-2-4-13(7-12)22-19(24)23-14-5-6-15-16(9-21-17(15)8-14)18-10-20-11-25-18/h2-11,21H,1H3,(H2,22,23,24)

AuxInfo 1/1/N:19,1,3,4,5,2,6,7,9,8,10,13,15,16,11,12,14,17,18,20,21,22,23,24,25/F:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;;;s2;d9s11;s3d6;s7d11;d4s6;s5d7;d8s12;;s13;s8d10;s9s14;s15s18;s16s18;d18;s10s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s21;s22;s23;/rC:-5.208,.9852,0;.868,-.4978,0;-5.2022,-.0148,0;-4.339,1.4904,0;;-3.467,-.0096,0;.868,1.5138,0;2.4125,-2.0708,0;3.2858,.5023,0;3.9542,-2.5743,0;1.736,-.0012,0;2.6938,-.3125,0;-4.3361,-.5147,0;1.736,1.0058,0;-3.4641,.9956,0;0,1.0058,0;3.0028,-1.2636,0;-1.732,1.0007,0;-4.3346,-1.5147,0;3.0007,-2.8812,0;2.6938,1.3169,0;-2.5995,1.4981,0;-.8675,1.5032,0;-1.7291,.0007,0;3.955,-1.5698,0;-5.6421,1.2333,0;.8677,-.9978,0;-5.6344,-.266,0;-4.3419,1.9904,0;-.4327,-.2506,0;-3.034,-.2596,0;.868,2.0138,0;1.9125,-2.0699,0;3.7858,.5023,0;4.3582,-2.8689,0;-3.8346,-1.514,0;-4.8346,-1.5155,0;-4.3338,-2.0147,0;2.8483,1.7924,0;-2.601,1.9981,0;-.869,2.0032,0;

Duplicates CHEMBL112444

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112444.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112444.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112444.sdf

Formula	C₁₉H₁₆N₄O₂
MW	332.36
InChIKey	MEXFSVFVOVVWNG-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	4.9213
PSA	82.95
MR	97.4831
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.76312
PM7_Total_Energy_ev	-3883.92196
PM7_Electronic_Energy_ev	-27658.03379
PM7_Dipole_Debye	4.77584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.384
PM7_LUMO_Energy_ev	-0.608
PM7_COSMO_Area_square_ang	355.72
PM7_COSMO_Volue_cubic_ang	382.85
PM7_Electron_Affinity_ev	0.608
PM7_Ionization_Energy_ev	8.384
PM7_Energy_Gap_ev	7.776
PM7_Global_Hardness_ev	3.888
PM7_Global_Softness_ev	0.257201646090535
PM7_Chemical_Potential_ev	-4.496
PM7_Electronigativity_ev	4.496
PM7_Back_Donation_Energy_ev	-0.972
PM7_Electrophilicity_ev	2.599539094650206
OPENEYE_Name	1-(m-tolyl)-3-(3-oxazol-5-yl-1~{H}-indol-6-yl)urea
SMILES	c1cc(cc(c1)NC(=O)Nc2ccc3c(c[nH]c3c2)c4cnco4)C
Canonical_SMILES	O=C(Nc1cccc(c1)C)Nc1ccc2c(c1)[nH]cc2c1cnco1
InChI	1/C19H16N4O2/c1-12-3-2-4-13(7-12)22-19(24)23-14-5-6-15-16(9-21-17(15)8-14)18-10-20-11-25-18/h2-11,21H,1H3,(H2,22,23,24)/f/h22-23H
InChI_3D	1S/C19H16N4O2/c1-12-3-2-4-13(7-12)22-19(24)23-14-5-6-15-16(9-21-17(15)8-14)18-10-20-11-25-18/h2-11,21H,1H3,(H2,22,23,24)
AuxInfo	1/1/N:19,1,3,4,5,2,6,7,9,8,10,13,15,16,11,12,14,17,18,20,21,22,23,24,25/F:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;;;s2;d9s11;s3d6;s7d11;d4s6;s5d7;d8s12;;s13;s8d10;s9s14;s15s18;s16s18;d18;s10s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s21;s22;s23;/rC:-5.208,.9852,0;.868,-.4978,0;-5.2022,-.0148,0;-4.339,1.4904,0;;-3.467,-.0096,0;.868,1.5138,0;2.4125,-2.0708,0;3.2858,.5023,0;3.9542,-2.5743,0;1.736,-.0012,0;2.6938,-.3125,0;-4.3361,-.5147,0;1.736,1.0058,0;-3.4641,.9956,0;0,1.0058,0;3.0028,-1.2636,0;-1.732,1.0007,0;-4.3346,-1.5147,0;3.0007,-2.8812,0;2.6938,1.3169,0;-2.5995,1.4981,0;-.8675,1.5032,0;-1.7291,.0007,0;3.955,-1.5698,0;-5.6421,1.2333,0;.8677,-.9978,0;-5.6344,-.266,0;-4.3419,1.9904,0;-.4327,-.2506,0;-3.034,-.2596,0;.868,2.0138,0;1.9125,-2.0699,0;3.7858,.5023,0;4.3582,-2.8689,0;-3.8346,-1.514,0;-4.8346,-1.5155,0;-4.3338,-2.0147,0;2.8483,1.7924,0;-2.601,1.9981,0;-.869,2.0032,0;
Duplicates	CHEMBL112444
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112444.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112444.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112444.sdf