CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190938 (2533201)

Formula C₂₂H₁₉ClN₄O₃

MW 422.87

InChIKey QCOWPHORIZEDLE-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 5.6905

PSA 88.27

MR 118.245

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.67818

PM7_Total_Energy_ev -4855.12396

PM7_Electronic_Energy_ev -39120.60655

PM7_Dipole_Debye 3.36785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.348

PM7_LUMO_Energy_ev -0.954

PM7_COSMO_Area_square_ang 426.53

PM7_COSMO_Volue_cubic_ang 473.91

PM7_Electron_Affinity_ev 0.954

PM7_Ionization_Energy_ev 8.348

PM7_Energy_Gap_ev 7.394

PM7_Global_Hardness_ev 3.697

PM7_Global_Softness_ev 0.2704895861509332

PM7_Chemical_Potential_ev -4.651

PM7_Electronigativity_ev 4.651

PM7_Back_Donation_Energy_ev -0.92425

PM7_Electrophilicity_ev 2.925588450094671

OPENEYE_Name 1-[5-chloro-2-(4-pyridyl)-1~{H}-indol-3-yl]-3-(3,5-dimethoxyphenyl)urea

SMILES c1cc(cc2c1[nH]c(c2NC(=O)Nc3cc(cc(c3)OC)OC)c4ccncc4)Cl

Canonical_SMILES COc1cc(NC(=O)Nc2c([nH]c3c2cc(Cl)cc3)c2ccncc2)cc(c1)OC

InChI 1/C22H19ClN4O3/c1-29-16-10-15(11-17(12-16)30-2)25-22(28)27-21-18-9-14(23)3-4-19(18)26-20(21)13-5-7-24-8-6-13/h3-12,26H,1-2H3,(H2,25,27,28)/f/h25,27H

InChI_3D 1S/C22H19ClN4O3/c1-29-16-10-15(11-17(12-16)30-2)25-22(28)27-21-18-9-14(23)3-4-19(18)26-20(21)13-5-7-24-8-6-13/h3-12,26H,1-2H3,(H2,25,27,28)

AuxInfo 1/1/N:21,22,2,1,3,4,9,10,5,6,7,8,12,18,14,16,17,11,13,19,15,20,30,23,25,24,26,27,28,29/E:(1,2)(5,6)(7,8)(10,11)(16,17)(29,30)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;d3;s4;s5;s3d4;s1d11;d6s7;s11;s6d8;d7s8;s2d5;s12d15;;;;s9d10;s13s19;s14s20;s15s20;d20;s16s21;s17s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s24;s25;s26;/rC:.868,1.5138,0;0,1.0058,0;4.7832,1.3699,0;4.7834,-.3651,0;.868,-.4978,0;1.2267,-4.2076,0;2.5143,-5.3706,0;.8634,-5.9043,0;5.7884,1.3699,0;5.7886,-.3651,0;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;2.2051,-4.4142,0;2.6938,-.3125,0;.5543,-4.9478,0;1.845,-6.1206,0;;3.2858,.5023,0;2.5653,-2.72,0;-1.0946,-5.4782,0;3.1305,-7.2815,0;6.2962,.5025,0;2.6938,1.3169,0;2.8743,-3.6711,0;3.2345,-1.9769,0;1.5872,-2.512,0;-.4233,-4.737,0;2.1526,-7.0721,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;4.5326,1.8025,0;4.5327,-.7978,0;.8677,-.9978,0;1.0729,-3.7319,0;3.0035,-5.4739,0;.5272,-6.2744,0;6.0371,1.8037,0;6.0373,-.7988,0;-.724,-5.8139,0;-1.4652,-5.1425,0;-1.4303,-5.8488,0;3.2352,-6.7925,0;3.0258,-7.7704,0;3.6194,-7.3861,0;2.8483,1.7924,0;3.3634,-3.775,0;3.7236,-2.0809,0;

Duplicates CHEMBL5190938

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190938.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190938.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190938.sdf

Formula	C₂₂H₁₉ClN₄O₃
MW	422.87
InChIKey	QCOWPHORIZEDLE-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	5.6905
PSA	88.27
MR	118.245
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.67818
PM7_Total_Energy_ev	-4855.12396
PM7_Electronic_Energy_ev	-39120.60655
PM7_Dipole_Debye	3.36785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.348
PM7_LUMO_Energy_ev	-0.954
PM7_COSMO_Area_square_ang	426.53
PM7_COSMO_Volue_cubic_ang	473.91
PM7_Electron_Affinity_ev	0.954
PM7_Ionization_Energy_ev	8.348
PM7_Energy_Gap_ev	7.394
PM7_Global_Hardness_ev	3.697
PM7_Global_Softness_ev	0.2704895861509332
PM7_Chemical_Potential_ev	-4.651
PM7_Electronigativity_ev	4.651
PM7_Back_Donation_Energy_ev	-0.92425
PM7_Electrophilicity_ev	2.925588450094671
OPENEYE_Name	1-[5-chloro-2-(4-pyridyl)-1~{H}-indol-3-yl]-3-(3,5-dimethoxyphenyl)urea
SMILES	c1cc(cc2c1[nH]c(c2NC(=O)Nc3cc(cc(c3)OC)OC)c4ccncc4)Cl
Canonical_SMILES	COc1cc(NC(=O)Nc2c([nH]c3c2cc(Cl)cc3)c2ccncc2)cc(c1)OC
InChI	1/C22H19ClN4O3/c1-29-16-10-15(11-17(12-16)30-2)25-22(28)27-21-18-9-14(23)3-4-19(18)26-20(21)13-5-7-24-8-6-13/h3-12,26H,1-2H3,(H2,25,27,28)/f/h25,27H
InChI_3D	1S/C22H19ClN4O3/c1-29-16-10-15(11-17(12-16)30-2)25-22(28)27-21-18-9-14(23)3-4-19(18)26-20(21)13-5-7-24-8-6-13/h3-12,26H,1-2H3,(H2,25,27,28)
AuxInfo	1/1/N:21,22,2,1,3,4,9,10,5,6,7,8,12,18,14,16,17,11,13,19,15,20,30,23,25,24,26,27,28,29/E:(1,2)(5,6)(7,8)(10,11)(16,17)(29,30)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;d3;s4;s5;s3d4;s1d11;d6s7;s11;s6d8;d7s8;s2d5;s12d15;;;;s9d10;s13s19;s14s20;s15s20;d20;s16s21;s17s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s24;s25;s26;/rC:.868,1.5138,0;0,1.0058,0;4.7832,1.3699,0;4.7834,-.3651,0;.868,-.4978,0;1.2267,-4.2076,0;2.5143,-5.3706,0;.8634,-5.9043,0;5.7884,1.3699,0;5.7886,-.3651,0;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;2.2051,-4.4142,0;2.6938,-.3125,0;.5543,-4.9478,0;1.845,-6.1206,0;;3.2858,.5023,0;2.5653,-2.72,0;-1.0946,-5.4782,0;3.1305,-7.2815,0;6.2962,.5025,0;2.6938,1.3169,0;2.8743,-3.6711,0;3.2345,-1.9769,0;1.5872,-2.512,0;-.4233,-4.737,0;2.1526,-7.0721,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;4.5326,1.8025,0;4.5327,-.7978,0;.8677,-.9978,0;1.0729,-3.7319,0;3.0035,-5.4739,0;.5272,-6.2744,0;6.0371,1.8037,0;6.0373,-.7988,0;-.724,-5.8139,0;-1.4652,-5.1425,0;-1.4303,-5.8488,0;3.2352,-6.7925,0;3.0258,-7.7704,0;3.6194,-7.3861,0;2.8483,1.7924,0;3.3634,-3.775,0;3.7236,-2.0809,0;
Duplicates	CHEMBL5190938
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190938.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190938.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190938.sdf