CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194843 (2537489)

Formula C₂₃H₂₂N₄O

MW 370.45

InChIKey RSXNRPFIULSHEM-AVTCJGCBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 8

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 3.87

logP 5.0536

PSA 69.81

MR 111.596

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.5856

PM7_Total_Energy_ev -4161.42574

PM7_Electronic_Energy_ev -36420.36716

PM7_Dipole_Debye 4.63128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev -0.442

PM7_COSMO_Area_square_ang 357.98

PM7_COSMO_Volue_cubic_ang 471.15

PM7_Electron_Affinity_ev 0.442

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 8.423

PM7_Global_Hardness_ev 4.2115

PM7_Global_Softness_ev 0.23744509082274723

PM7_Chemical_Potential_ev -4.6535

PM7_Electronigativity_ev 4.6535

PM7_Back_Donation_Energy_ev -1.052875

PM7_Electrophilicity_ev 2.5709441113617477

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

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

Canonical_SMILES O=C(NCc1ccccc1)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2

InChI 1/C23H22N4O/c28-23(27-15-18-5-2-1-3-6-18)25-11-9-17-7-4-8-19(13-17)21-14-20-10-12-24-22(20)26-16-21/h1-8,10,12-14,16H,9,11,15H2,(H,24,26)(H2,25,27,28)/f/h24-25,27H

InChI_3D 1S/C23H22N4O/c28-23(27-15-18-5-2-1-3-6-18)25-11-9-17-7-4-8-19(13-17)21-14-20-10-12-24-22(20)26-16-21/h1-8,10,12-14,16H,9,11,15H2,(H,24,26)(H2,25,27,28)

AuxInfo 1/1/N:1,2,3,4,6,7,8,5,21,9,23,13,11,10,22,12,18,17,15,14,16,19,20,25,27,24,26,28/E:(2,3)(5,6)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;;d9;s9d10;s5d11;s10d12s15;d6s7;d8s11;s14;;s18;s17;s21;s12d19;s13s19;s20s22;s20s23;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s25;s26;s27;/rC:-6.109,9.4986,0;-5.2466,10.0049,0;-6.1076,8.4986,0;-2.6025,1.4957,0;-1.7328,1.002,0;-4.3739,9.5061,0;-5.2349,7.9998,0;-2.6068,2.5009,0;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;-4.3636,8.501,0;-1.7416,3.0124,0;1.736,-.0013,0;-2.6228,6.5086,0;-1.7459,4.0124,0;-3.4954,8.0048,0;-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;-6.5431,9.7467,0;-5.2495,10.5049,0;-6.5399,8.2473,0;-3.034,1.2432,0;-1.7306,.502,0;-3.9427,9.7592,0;-5.2342,7.4998,0;-3.0417,2.7477,0;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;-3.2473,8.4389,0;-3.7435,7.5707,0;-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 CHEMBL5194843

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194843.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194843.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194843.sdf

Formula	C₂₃H₂₂N₄O
MW	370.45
InChIKey	RSXNRPFIULSHEM-AVTCJGCBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	8
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	3.87
logP	5.0536
PSA	69.81
MR	111.596
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.5856
PM7_Total_Energy_ev	-4161.42574
PM7_Electronic_Energy_ev	-36420.36716
PM7_Dipole_Debye	4.63128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	-0.442
PM7_COSMO_Area_square_ang	357.98
PM7_COSMO_Volue_cubic_ang	471.15
PM7_Electron_Affinity_ev	0.442
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	8.423
PM7_Global_Hardness_ev	4.2115
PM7_Global_Softness_ev	0.23744509082274723
PM7_Chemical_Potential_ev	-4.6535
PM7_Electronigativity_ev	4.6535
PM7_Back_Donation_Energy_ev	-1.052875
PM7_Electrophilicity_ev	2.5709441113617477
OPENEYE_Name	1-benzyl-3-[2-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]urea
SMILES	c1ccc(cc1)CNC(=O)NCCc2cccc(c2)c3cc4cc[nH]c4nc3
Canonical_SMILES	O=C(NCc1ccccc1)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2
InChI	1/C23H22N4O/c28-23(27-15-18-5-2-1-3-6-18)25-11-9-17-7-4-8-19(13-17)21-14-20-10-12-24-22(20)26-16-21/h1-8,10,12-14,16H,9,11,15H2,(H,24,26)(H2,25,27,28)/f/h24-25,27H
InChI_3D	1S/C23H22N4O/c28-23(27-15-18-5-2-1-3-6-18)25-11-9-17-7-4-8-19(13-17)21-14-20-10-12-24-22(20)26-16-21/h1-8,10,12-14,16H,9,11,15H2,(H,24,26)(H2,25,27,28)
AuxInfo	1/1/N:1,2,3,4,6,7,8,5,21,9,23,13,11,10,22,12,18,17,15,14,16,19,20,25,27,24,26,28/E:(2,3)(5,6)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;;d9;s9d10;s5d11;s10d12s15;d6s7;d8s11;s14;;s18;s17;s21;s12d19;s13s19;s20s22;s20s23;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s25;s26;s27;/rC:-6.109,9.4986,0;-5.2466,10.0049,0;-6.1076,8.4986,0;-2.6025,1.4957,0;-1.7328,1.002,0;-4.3739,9.5061,0;-5.2349,7.9998,0;-2.6068,2.5009,0;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;-4.3636,8.501,0;-1.7416,3.0124,0;1.736,-.0013,0;-2.6228,6.5086,0;-1.7459,4.0124,0;-3.4954,8.0048,0;-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;-6.5431,9.7467,0;-5.2495,10.5049,0;-6.5399,8.2473,0;-3.034,1.2432,0;-1.7306,.502,0;-3.9427,9.7592,0;-5.2342,7.4998,0;-3.0417,2.7477,0;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;-3.2473,8.4389,0;-3.7435,7.5707,0;-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	CHEMBL5194843
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194843.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194843.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194843.sdf