CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198808 (2541745)

Formula C₂₂H₁₇N₅O

MW 367.41

InChIKey VWXCQCAVLRAQIE-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 4.50528

PSA 86.62

MR 107.017

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.06325

PM7_Total_Energy_ev -4155.43992

PM7_Electronic_Energy_ev -33093.81641

PM7_Dipole_Debye 5.12827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.289

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 377.55

PM7_COSMO_Volue_cubic_ang 426.43

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 8.289

PM7_Energy_Gap_ev 7.16

PM7_Global_Hardness_ev 3.58

PM7_Global_Softness_ev 0.27932960893854747

PM7_Chemical_Potential_ev -4.709

PM7_Electronigativity_ev 4.709

PM7_Back_Donation_Energy_ev -0.895

PM7_Electrophilicity_ev 3.0970224860335196

OPENEYE_Name (4~{R})-4-[[3-(4-pyridyl)-1~{H}-indazol-5-yl]amino]chromane-7-carbonitrile

SMILES C(#N)c1ccc2c(c1)OCCC2Nc3ccc4c(c3)c(n[nH]4)c5ccncc5

Canonical_SMILES N#Cc1ccc2c(c1)OCC[C@H]2Nc1ccc2c(c1)c(n[nH]2)c1ccncc1

InChI 1/C22H17N5O/c23-13-14-1-3-17-19(7-10-28-21(17)11-14)25-16-2-4-20-18(12-16)22(27-26-20)15-5-8-24-9-6-15/h1-6,8-9,11-12,19,25H,7,10H2,(H,26,27)/f/h26H

InChI_3D 1S/C22H17N5O/c23-13-14-1-3-17-19(7-10-28-21(17)11-14)25-16-2-4-20-18(12-16)22(27-26-20)15-5-8-24-9-6-15/h1-6,8-9,11-12,19,25H,7,10H2,(H,26,27)/t19-/m1/s1

AuxInfo 1/1/N:2,5,3,4,6,7,20,10,11,21,8,9,1,12,14,17,15,13,22,16,18,19,23,24,27,26,25,28/E:(5,6)(8,9)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;d2;;d4;;;;;d6;s7;s1s2d8;s9;s6d7;s3;s4d13;s5d9;s8d15;s13s14;;s20;s15s20;t1;s10d11;d19;s16s25;s17s22;s18s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s26;s27;/rC:.523,-6.0124,0;.8168,-4.3019,0;.4676,-3.3642,0;.868,1.5137,0;0,1.0058,0;3.9815,-1.4688,0;2.3314,-2.0049,0;-.8184,-4.9111,0;.868,-.4979,0;4.2921,-2.4248,0;2.642,-2.9609,0;.1739,-5.0753,0;1.736,-.0013,0;3.0028,-1.2637,0;-.5174,-3.1912,0;1.736,1.0058,0;;-1.1621,-3.9646,0;2.6938,-.3126,0;-1.854,-2.077,0;-2.4987,-2.8505,0;-.8629,-2.2512,0;.8722,-6.9494,0;3.6239,-3.1757,0;3.2858,.5022,0;2.6938,1.3168,0;-.8653,-.5012,0;-2.1524,-3.7984,0;1.3097,-4.3858,0;.7874,-2.9799,0;.868,2.0137,0;-.4337,1.2545,0;4.3156,-1.0968,0;1.8425,-1.9002,0;-1.1379,-5.2957,0;.8677,-.9979,0;4.7815,-2.5274,0;2.3063,-3.3314,0;-2.2876,-1.828,0;-1.6836,-1.6069,0;-2.9312,-3.1014,0;-2.8211,-2.4684,0;-.3707,-2.1633,0;2.8483,1.7923,0;-1.2987,-.2518,0;

Duplicates CHEMBL5198808

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198808.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198808.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198808.sdf

Formula	C₂₂H₁₇N₅O
MW	367.41
InChIKey	VWXCQCAVLRAQIE-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	4.50528
PSA	86.62
MR	107.017
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.06325
PM7_Total_Energy_ev	-4155.43992
PM7_Electronic_Energy_ev	-33093.81641
PM7_Dipole_Debye	5.12827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.289
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	377.55
PM7_COSMO_Volue_cubic_ang	426.43
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	8.289
PM7_Energy_Gap_ev	7.16
PM7_Global_Hardness_ev	3.58
PM7_Global_Softness_ev	0.27932960893854747
PM7_Chemical_Potential_ev	-4.709
PM7_Electronigativity_ev	4.709
PM7_Back_Donation_Energy_ev	-0.895
PM7_Electrophilicity_ev	3.0970224860335196
OPENEYE_Name	(4~{R})-4-[[3-(4-pyridyl)-1~{H}-indazol-5-yl]amino]chromane-7-carbonitrile
SMILES	C(#N)c1ccc2c(c1)OCCC2Nc3ccc4c(c3)c(n[nH]4)c5ccncc5
Canonical_SMILES	N#Cc1ccc2c(c1)OCC[C@H]2Nc1ccc2c(c1)c(n[nH]2)c1ccncc1
InChI	1/C22H17N5O/c23-13-14-1-3-17-19(7-10-28-21(17)11-14)25-16-2-4-20-18(12-16)22(27-26-20)15-5-8-24-9-6-15/h1-6,8-9,11-12,19,25H,7,10H2,(H,26,27)/f/h26H
InChI_3D	1S/C22H17N5O/c23-13-14-1-3-17-19(7-10-28-21(17)11-14)25-16-2-4-20-18(12-16)22(27-26-20)15-5-8-24-9-6-15/h1-6,8-9,11-12,19,25H,7,10H2,(H,26,27)/t19-/m1/s1
AuxInfo	1/1/N:2,5,3,4,6,7,20,10,11,21,8,9,1,12,14,17,15,13,22,16,18,19,23,24,27,26,25,28/E:(5,6)(8,9)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;d2;;d4;;;;;d6;s7;s1s2d8;s9;s6d7;s3;s4d13;s5d9;s8d15;s13s14;;s20;s15s20;t1;s10d11;d19;s16s25;s17s22;s18s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s26;s27;/rC:.523,-6.0124,0;.8168,-4.3019,0;.4676,-3.3642,0;.868,1.5137,0;0,1.0058,0;3.9815,-1.4688,0;2.3314,-2.0049,0;-.8184,-4.9111,0;.868,-.4979,0;4.2921,-2.4248,0;2.642,-2.9609,0;.1739,-5.0753,0;1.736,-.0013,0;3.0028,-1.2637,0;-.5174,-3.1912,0;1.736,1.0058,0;;-1.1621,-3.9646,0;2.6938,-.3126,0;-1.854,-2.077,0;-2.4987,-2.8505,0;-.8629,-2.2512,0;.8722,-6.9494,0;3.6239,-3.1757,0;3.2858,.5022,0;2.6938,1.3168,0;-.8653,-.5012,0;-2.1524,-3.7984,0;1.3097,-4.3858,0;.7874,-2.9799,0;.868,2.0137,0;-.4337,1.2545,0;4.3156,-1.0968,0;1.8425,-1.9002,0;-1.1379,-5.2957,0;.8677,-.9979,0;4.7815,-2.5274,0;2.3063,-3.3314,0;-2.2876,-1.828,0;-1.6836,-1.6069,0;-2.9312,-3.1014,0;-2.8211,-2.4684,0;-.3707,-2.1633,0;2.8483,1.7923,0;-1.2987,-.2518,0;
Duplicates	CHEMBL5198808
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198808.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198808.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198808.sdf