CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193695 (2536219)

Formula C₂₂H₂₀N₄O

MW 356.43

InChIKey NGMOGJBJBRWQGE-NKDUXHERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 5.058

PSA 69.81

MR 108.327

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.51479

PM7_Total_Energy_ev -4011.57745

PM7_Electronic_Energy_ev -33587.85602

PM7_Dipole_Debye 4.24856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.781

PM7_LUMO_Energy_ev -0.337

PM7_COSMO_Area_square_ang 357.2

PM7_COSMO_Volue_cubic_ang 438.01

PM7_Electron_Affinity_ev 0.337

PM7_Ionization_Energy_ev 8.781

PM7_Energy_Gap_ev 8.444

PM7_Global_Hardness_ev 4.222

PM7_Global_Softness_ev 0.23685457129322596

PM7_Chemical_Potential_ev -4.559

PM7_Electronigativity_ev 4.559

PM7_Back_Donation_Energy_ev -1.0555

PM7_Electrophilicity_ev 2.4614496684036

OPENEYE_Name 1-phenyl-3-[2-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]urea

SMILES c1ccc(cc1)NC(=O)NCCc2cccc(c2)c3cc4cc[nH]c4nc3

Canonical_SMILES O=C(Nc1ccccc1)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2

InChI 1/C22H20N4O/c27-22(26-20-7-2-1-3-8-20)24-11-9-16-5-4-6-17(13-16)19-14-18-10-12-23-21(18)25-15-19/h1-8,10,12-15H,9,11H2,(H,23,25)(H2,24,26,27)/f/h23-24,26H

InChI_3D 1S/C22H20N4O/c27-22(26-20-7-2-1-3-8-20)24-11-9-16-5-4-6-17(13-16)19-14-18-10-12-23-21(18)25-15-19/h1-8,10,12-15H,9,11H2,(H,23,25)(H2,24,26,27)

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,21,9,22,13,11,10,12,17,15,14,16,18,19,20,24,26,23,25,27/E:(2,3)(7,8)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;;;;d9;s9d10;s5d11;s10d12s15;d6s11;d7s8;s14;;s17;s21;s12d19;s13s19;s18s20;s20s22;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s24;s25;s26;/rC:-5.2408,9.0024,0;-4.3784,9.5087,0;-5.2394,8.0023,0;-2.6025,1.4957,0;-1.7328,1.002,0;-2.6068,2.5009,0;-3.5057,9.0099,0;-4.3667,7.5035,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-3.4954,8.0048,0;1.736,-.0013,0;-2.6228,6.5086,0;-1.7459,4.0124,0;-1.7503,5.0124,0;.868,-.4979,0;2.6938,-.3126,0;-2.6272,7.5086,0;-1.7547,6.0124,0;-3.4867,6.0048,0;-5.6749,9.2505,0;-4.3813,10.0087,0;-5.6717,7.7511,0;-3.034,1.2432,0;-1.7306,.502,0;-3.0417,2.7477,0;-3.0746,9.263,0;-4.366,7.0035,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-.4327,-.2506,0;3.7858,.5022,0;-2.2459,4.0102,0;-1.2459,4.0146,0;-2.2503,5.0102,0;-1.2503,5.0145,0;2.8483,-.7881,0;-2.1953,7.7604,0;-1.3227,6.2642,0;

Duplicates CHEMBL5193695

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193695.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193695.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193695.sdf

Formula	C₂₂H₂₀N₄O
MW	356.43
InChIKey	NGMOGJBJBRWQGE-NKDUXHERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	5.058
PSA	69.81
MR	108.327
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.51479
PM7_Total_Energy_ev	-4011.57745
PM7_Electronic_Energy_ev	-33587.85602
PM7_Dipole_Debye	4.24856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.781
PM7_LUMO_Energy_ev	-0.337
PM7_COSMO_Area_square_ang	357.2
PM7_COSMO_Volue_cubic_ang	438.01
PM7_Electron_Affinity_ev	0.337
PM7_Ionization_Energy_ev	8.781
PM7_Energy_Gap_ev	8.444
PM7_Global_Hardness_ev	4.222
PM7_Global_Softness_ev	0.23685457129322596
PM7_Chemical_Potential_ev	-4.559
PM7_Electronigativity_ev	4.559
PM7_Back_Donation_Energy_ev	-1.0555
PM7_Electrophilicity_ev	2.4614496684036
OPENEYE_Name	1-phenyl-3-[2-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]urea
SMILES	c1ccc(cc1)NC(=O)NCCc2cccc(c2)c3cc4cc[nH]c4nc3
Canonical_SMILES	O=C(Nc1ccccc1)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2
InChI	1/C22H20N4O/c27-22(26-20-7-2-1-3-8-20)24-11-9-16-5-4-6-17(13-16)19-14-18-10-12-23-21(18)25-15-19/h1-8,10,12-15H,9,11H2,(H,23,25)(H2,24,26,27)/f/h23-24,26H
InChI_3D	1S/C22H20N4O/c27-22(26-20-7-2-1-3-8-20)24-11-9-16-5-4-6-17(13-16)19-14-18-10-12-23-21(18)25-15-19/h1-8,10,12-15H,9,11H2,(H,23,25)(H2,24,26,27)
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,21,9,22,13,11,10,12,17,15,14,16,18,19,20,24,26,23,25,27/E:(2,3)(7,8)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;;;;d9;s9d10;s5d11;s10d12s15;d6s11;d7s8;s14;;s17;s21;s12d19;s13s19;s18s20;s20s22;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s24;s25;s26;/rC:-5.2408,9.0024,0;-4.3784,9.5087,0;-5.2394,8.0023,0;-2.6025,1.4957,0;-1.7328,1.002,0;-2.6068,2.5009,0;-3.5057,9.0099,0;-4.3667,7.5035,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-3.4954,8.0048,0;1.736,-.0013,0;-2.6228,6.5086,0;-1.7459,4.0124,0;-1.7503,5.0124,0;.868,-.4979,0;2.6938,-.3126,0;-2.6272,7.5086,0;-1.7547,6.0124,0;-3.4867,6.0048,0;-5.6749,9.2505,0;-4.3813,10.0087,0;-5.6717,7.7511,0;-3.034,1.2432,0;-1.7306,.502,0;-3.0417,2.7477,0;-3.0746,9.263,0;-4.366,7.0035,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-.4327,-.2506,0;3.7858,.5022,0;-2.2459,4.0102,0;-1.2459,4.0146,0;-2.2503,5.0102,0;-1.2503,5.0145,0;2.8483,-.7881,0;-2.1953,7.7604,0;-1.3227,6.2642,0;
Duplicates	CHEMBL5193695
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193695.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193695.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193695.sdf