CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198285 (2541199)

Formula C₂₃H₂₂N₄O

MW 370.45

InChIKey NYTRCRVOIPGPHC-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 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 4.11

logP 5.3664

PSA 69.81

MR 113.293

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.31977

PM7_Total_Energy_ev -4161.73652

PM7_Electronic_Energy_ev -35856.43978

PM7_Dipole_Debye 4.56327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.754

PM7_LUMO_Energy_ev -0.329

PM7_COSMO_Area_square_ang 374.29

PM7_COSMO_Volue_cubic_ang 461.89

PM7_Electron_Affinity_ev 0.329

PM7_Ionization_Energy_ev 8.754

PM7_Energy_Gap_ev 8.425

PM7_Global_Hardness_ev 4.2125

PM7_Global_Softness_ev 0.23738872403560832

PM7_Chemical_Potential_ev -4.5415

PM7_Electronigativity_ev 4.5415

PM7_Back_Donation_Energy_ev -1.053125

PM7_Electrophilicity_ev 2.4480975964391694

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

SMILES c1cc(cc(c1)CCNC(=O)Nc2cccc(c2)C)c3cc4cc[nH]c4nc3

Canonical_SMILES O=C(Nc1cccc(c1)C)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2

InChI 1/C23H22N4O/c1-16-4-2-7-21(12-16)27-23(28)25-10-8-17-5-3-6-18(13-17)20-14-19-9-11-24-22(19)26-15-20/h2-7,9,11-15H,8,10H2,1H3,(H,24,26)(H2,25,27,28)/f/h24-25,27H

InChI_3D 1S/C23H22N4O/c1-16-4-2-7-21(12-16)27-23(28)25-10-8-17-5-3-6-18(13-17)20-14-19-9-11-24-22(19)26-15-20/h2-7,9,11-15H,8,10H2,1H3,(H,24,26)(H2,25,27,28)

AuxInfo 1/1/N:21,2,1,5,4,3,6,22,7,23,12,10,9,8,11,17,16,14,13,15,18,19,20,25,27,24,26,28/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;;;d7;s7d8;s3d9;s8d11s14;d4s9;s5d10;d6s10;s13;;s17;s16;s22;s11d19;s12s19;s18s20;s20s23;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s25;s26;s27;/rC:-2.6025,1.4957,0;-4.3784,9.5087,0;-1.7328,1.002,0;-2.6068,2.5009,0;-5.2408,9.0024,0;-3.5057,9.0099,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;-4.3667,7.5035,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-5.2394,8.0023,0;-3.4954,8.0048,0;1.736,-.0013,0;-2.6228,6.5086,0;-6.1039,7.4998,0;-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;-3.034,1.2432,0;-4.3813,10.0087,0;-1.7306,.502,0;-3.0417,2.7477,0;-5.6749,9.2505,0;-3.0746,9.263,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-4.366,7.0035,0;-.4327,-.2506,0;3.7858,.5022,0;-5.8527,7.0675,0;-6.3552,7.9321,0;-6.5362,7.2486,0;-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 CHEMBL5198285

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198285.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198285.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198285.sdf

Formula	C₂₃H₂₂N₄O
MW	370.45
InChIKey	NYTRCRVOIPGPHC-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	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	4.11
logP	5.3664
PSA	69.81
MR	113.293
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.31977
PM7_Total_Energy_ev	-4161.73652
PM7_Electronic_Energy_ev	-35856.43978
PM7_Dipole_Debye	4.56327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.754
PM7_LUMO_Energy_ev	-0.329
PM7_COSMO_Area_square_ang	374.29
PM7_COSMO_Volue_cubic_ang	461.89
PM7_Electron_Affinity_ev	0.329
PM7_Ionization_Energy_ev	8.754
PM7_Energy_Gap_ev	8.425
PM7_Global_Hardness_ev	4.2125
PM7_Global_Softness_ev	0.23738872403560832
PM7_Chemical_Potential_ev	-4.5415
PM7_Electronigativity_ev	4.5415
PM7_Back_Donation_Energy_ev	-1.053125
PM7_Electrophilicity_ev	2.4480975964391694
OPENEYE_Name	1-(m-tolyl)-3-[2-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]urea
SMILES	c1cc(cc(c1)CCNC(=O)Nc2cccc(c2)C)c3cc4cc[nH]c4nc3
Canonical_SMILES	O=C(Nc1cccc(c1)C)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2
InChI	1/C23H22N4O/c1-16-4-2-7-21(12-16)27-23(28)25-10-8-17-5-3-6-18(13-17)20-14-19-9-11-24-22(19)26-15-20/h2-7,9,11-15H,8,10H2,1H3,(H,24,26)(H2,25,27,28)/f/h24-25,27H
InChI_3D	1S/C23H22N4O/c1-16-4-2-7-21(12-16)27-23(28)25-10-8-17-5-3-6-18(13-17)20-14-19-9-11-24-22(19)26-15-20/h2-7,9,11-15H,8,10H2,1H3,(H,24,26)(H2,25,27,28)
AuxInfo	1/1/N:21,2,1,5,4,3,6,22,7,23,12,10,9,8,11,17,16,14,13,15,18,19,20,25,27,24,26,28/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;;;d7;s7d8;s3d9;s8d11s14;d4s9;s5d10;d6s10;s13;;s17;s16;s22;s11d19;s12s19;s18s20;s20s23;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s25;s26;s27;/rC:-2.6025,1.4957,0;-4.3784,9.5087,0;-1.7328,1.002,0;-2.6068,2.5009,0;-5.2408,9.0024,0;-3.5057,9.0099,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;-4.3667,7.5035,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-5.2394,8.0023,0;-3.4954,8.0048,0;1.736,-.0013,0;-2.6228,6.5086,0;-6.1039,7.4998,0;-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;-3.034,1.2432,0;-4.3813,10.0087,0;-1.7306,.502,0;-3.0417,2.7477,0;-5.6749,9.2505,0;-3.0746,9.263,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-4.366,7.0035,0;-.4327,-.2506,0;3.7858,.5022,0;-5.8527,7.0675,0;-6.3552,7.9321,0;-6.5362,7.2486,0;-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	CHEMBL5198285
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198285.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198285.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198285.sdf