CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188951 (2530966)

Formula C₂₅H₂₂N₈O

MW 450.5

InChIKey MIZCEUOZQTYEFW-APVMSTBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 6.0845

PSA 119.65

MR 134.459

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.81405

PM7_Total_Energy_ev -5150.93594

PM7_Electronic_Energy_ev -48870.32502

PM7_Dipole_Debye 1.80168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.542

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 413.88

PM7_COSMO_Volue_cubic_ang 537.13

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 8.542

PM7_Energy_Gap_ev 7.928

PM7_Global_Hardness_ev 3.964

PM7_Global_Softness_ev 0.2522704339051463

PM7_Chemical_Potential_ev -4.578

PM7_Electronigativity_ev 4.578

PM7_Back_Donation_Energy_ev -0.991

PM7_Electrophilicity_ev 2.6435524722502524

OPENEYE_Name 1-[3-[[4-(1~{H}-indazol-6-ylamino)pyrimidin-2-yl]amino]phenyl]-3-(p-tolyl)urea

SMILES c1cc(cc(c1)NC(=O)Nc2ccc(cc2)C)Nc3nccc(n3)Nc4ccc5cn[nH]c5c4

Canonical_SMILES O=C(Nc1ccc(cc1)C)Nc1cccc(c1)Nc1nccc(n1)Nc1ccc2c(c1)[nH]nc2

InChI 1/C25H22N8O/c1-16-5-8-18(9-6-16)30-25(34)31-20-4-2-3-19(13-20)29-24-26-12-11-23(32-24)28-21-10-7-17-15-27-33-22(17)14-21/h2-15H,1H3,(H,27,33)(H2,30,31,34)(H2,26,28,29,32)/f/h28-31,33H

InChI_3D 1S/C25H22N8O/c1-16-5-8-18(9-6-16)30-25(34)31-20-4-2-3-19(13-20)29-24-26-12-11-23(32-24)28-21-10-7-17-15-27-33-22(17)14-21/h2-15H,1H3,(H,27,33)(H2,30,31,34)(H2,26,28,29,32)

AuxInfo 1/1/N:25,1,5,6,3,4,2,8,9,7,10,13,12,11,14,16,15,18,20,21,19,17,22,23,24,26,27,30,31,32,33,28,29,34/E:(5,6)(8,9)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;d3;s4;;;;d10;;s2s14;s3d4;s11d15;s8d9;s7d11;s5d12;d6s12;s10;;;s16;s13d23;d14;d22s23;s17s27;s19s22;s20s23;s18s24;s21s24;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s29;s30;s31;s32;s33;/rC:-4.1141,4.37,0;.868,-.4979,0;-8.4512,8.8942,0;-6.7162,8.8918,0;-4.1185,3.3699,0;-4.9839,4.8738,0;;-8.4526,7.889,0;-6.7176,7.8866,0;-2.377,.3739,0;.868,1.5137,0;-5.8536,3.3725,0;-3.246,-.1312,0;2.6938,-.3126,0;1.736,-.0013,0;-7.583,9.3905,0;1.736,1.0058,0;-7.5858,7.3801,0;0,1.0058,0;-4.9838,2.8686,0;-5.8581,4.3776,0;-2.3827,1.3739,0;-4.1177,1.3687,0;-6.722,5.8789,0;-7.5815,10.3905,0;-4.1206,.3637,0;3.2858,.5022,0;-3.2487,1.8737,0;2.6938,1.3168,0;-1.5181,1.8764,0;-4.9838,1.8686,0;-7.5873,6.3801,0;-6.7234,4.8789,0;-5.8552,6.3776,0;-3.6804,4.6187,0;.8677,-.9979,0;-8.8835,9.1455,0;-6.2832,9.1418,0;-3.6858,3.1193,0;-4.9817,5.3738,0;-.4327,-.2506,0;-8.8867,7.6409,0;-6.2842,7.6372,0;-1.9429,.1257,0;.868,2.0137,0;-6.2862,3.1218,0;-3.2431,-.6312,0;2.8483,-.7881,0;-7.0815,10.3898,0;-8.0815,10.3912,0;-7.5808,10.8905,0;2.8483,1.7923,0;-1.5195,2.3764,0;-5.4168,1.6186,0;-8.0206,6.1307,0;-7.1568,4.6295,0;

Duplicates CHEMBL5188951

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188951.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188951.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188951.sdf

Formula	C₂₅H₂₂N₈O
MW	450.5
InChIKey	MIZCEUOZQTYEFW-APVMSTBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	6.0845
PSA	119.65
MR	134.459
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.81405
PM7_Total_Energy_ev	-5150.93594
PM7_Electronic_Energy_ev	-48870.32502
PM7_Dipole_Debye	1.80168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.542
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	413.88
PM7_COSMO_Volue_cubic_ang	537.13
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	8.542
PM7_Energy_Gap_ev	7.928
PM7_Global_Hardness_ev	3.964
PM7_Global_Softness_ev	0.2522704339051463
PM7_Chemical_Potential_ev	-4.578
PM7_Electronigativity_ev	4.578
PM7_Back_Donation_Energy_ev	-0.991
PM7_Electrophilicity_ev	2.6435524722502524
OPENEYE_Name	1-[3-[[4-(1~{H}-indazol-6-ylamino)pyrimidin-2-yl]amino]phenyl]-3-(p-tolyl)urea
SMILES	c1cc(cc(c1)NC(=O)Nc2ccc(cc2)C)Nc3nccc(n3)Nc4ccc5cn[nH]c5c4
Canonical_SMILES	O=C(Nc1ccc(cc1)C)Nc1cccc(c1)Nc1nccc(n1)Nc1ccc2c(c1)[nH]nc2
InChI	1/C25H22N8O/c1-16-5-8-18(9-6-16)30-25(34)31-20-4-2-3-19(13-20)29-24-26-12-11-23(32-24)28-21-10-7-17-15-27-33-22(17)14-21/h2-15H,1H3,(H,27,33)(H2,30,31,34)(H2,26,28,29,32)/f/h28-31,33H
InChI_3D	1S/C25H22N8O/c1-16-5-8-18(9-6-16)30-25(34)31-20-4-2-3-19(13-20)29-24-26-12-11-23(32-24)28-21-10-7-17-15-27-33-22(17)14-21/h2-15H,1H3,(H,27,33)(H2,30,31,34)(H2,26,28,29,32)
AuxInfo	1/1/N:25,1,5,6,3,4,2,8,9,7,10,13,12,11,14,16,15,18,20,21,19,17,22,23,24,26,27,30,31,32,33,28,29,34/E:(5,6)(8,9)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;d3;s4;;;;d10;;s2s14;s3d4;s11d15;s8d9;s7d11;s5d12;d6s12;s10;;;s16;s13d23;d14;d22s23;s17s27;s19s22;s20s23;s18s24;s21s24;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s29;s30;s31;s32;s33;/rC:-4.1141,4.37,0;.868,-.4979,0;-8.4512,8.8942,0;-6.7162,8.8918,0;-4.1185,3.3699,0;-4.9839,4.8738,0;;-8.4526,7.889,0;-6.7176,7.8866,0;-2.377,.3739,0;.868,1.5137,0;-5.8536,3.3725,0;-3.246,-.1312,0;2.6938,-.3126,0;1.736,-.0013,0;-7.583,9.3905,0;1.736,1.0058,0;-7.5858,7.3801,0;0,1.0058,0;-4.9838,2.8686,0;-5.8581,4.3776,0;-2.3827,1.3739,0;-4.1177,1.3687,0;-6.722,5.8789,0;-7.5815,10.3905,0;-4.1206,.3637,0;3.2858,.5022,0;-3.2487,1.8737,0;2.6938,1.3168,0;-1.5181,1.8764,0;-4.9838,1.8686,0;-7.5873,6.3801,0;-6.7234,4.8789,0;-5.8552,6.3776,0;-3.6804,4.6187,0;.8677,-.9979,0;-8.8835,9.1455,0;-6.2832,9.1418,0;-3.6858,3.1193,0;-4.9817,5.3738,0;-.4327,-.2506,0;-8.8867,7.6409,0;-6.2842,7.6372,0;-1.9429,.1257,0;.868,2.0137,0;-6.2862,3.1218,0;-3.2431,-.6312,0;2.8483,-.7881,0;-7.0815,10.3898,0;-8.0815,10.3912,0;-7.5808,10.8905,0;2.8483,1.7923,0;-1.5195,2.3764,0;-5.4168,1.6186,0;-8.0206,6.1307,0;-7.1568,4.6295,0;
Duplicates	CHEMBL5188951
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188951.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188951.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188951.sdf