CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186274 (2528112)

Formula C₂₃H₁₉N₅O

MW 381.44

InChIKey AFCXAERUVDFGQF-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 52

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 3.39

logP 4.81368

PSA 86.62

MR 111.983

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.99907

PM7_Total_Energy_ev -4305.5995

PM7_Electronic_Energy_ev -35346.73818

PM7_Dipole_Debye 4.74277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.254

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 394.85

PM7_COSMO_Volue_cubic_ang 450.61

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 8.254

PM7_Energy_Gap_ev 7.132

PM7_Global_Hardness_ev 3.566

PM7_Global_Softness_ev 0.28042624789680315

PM7_Chemical_Potential_ev -4.688

PM7_Electronigativity_ev 4.688

PM7_Back_Donation_Energy_ev -0.8915

PM7_Electrophilicity_ev 3.0815120583286597

OPENEYE_Name (4~{R})-4-[[3-(2-methyl-4-pyridyl)-1~{H}-indazol-5-yl]amino]chromane-7-carbonitrile

SMILES C(#N)c1ccc2c(c1)OCCC2Nc3ccc4c(c3)c(n[nH]4)c5ccnc(c5)C

Canonical_SMILES N#Cc1ccc2c(c1)OCC[C@H]2Nc1ccc2c(c1)c(n[nH]2)c1ccnc(c1)C

InChI 1/C23H19N5O/c1-14-10-16(6-8-25-14)23-19-12-17(3-5-21(19)27-28-23)26-20-7-9-29-22-11-15(13-24)2-4-18(20)22/h2-6,8,10-12,20,26H,7,9H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C23H19N5O/c1-14-10-16(6-8-25-14)23-19-12-17(3-5-21(19)27-28-23)26-20-7-9-29-22-11-15(13-24)2-4-18(20)22/h2-6,8,10-12,20,26H,7,9H2,1H3,(H,27,28)/t20-/m1/s1

AuxInfo 1/1/N:23,2,5,3,4,6,20,10,21,9,7,8,1,19,11,13,16,14,12,22,15,17,18,24,25,28,27,26,29/F:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;;;;;d6;s1s2d7;s8;s6d9;s3;s4d12;s5d8;s7d14;s12s13;s9;;s20;s14s20;s19;t1;s10d19;d18;s15s26;s16s22;s17s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s23;s23;s23;s27;s28;/rC:.523,-6.0124,0;.8168,-4.3019,0;.4676,-3.3642,0;.868,1.5137,0;0,1.0058,0;2.3314,-2.0049,0;-.8184,-4.9111,0;.868,-.4979,0;3.9815,-1.4688,0;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;4.2921,-2.4248,0;-1.854,-2.077,0;-2.4987,-2.8505,0;-.8629,-2.2512,0;5.2709,-2.6299,0;.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;1.8425,-1.9002,0;-1.1379,-5.2957,0;.8677,-.9979,0;4.3156,-1.0968,0;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;5.1683,-3.1193,0;5.3734,-2.1405,0;5.7602,-2.7324,0;2.8483,1.7923,0;-1.2987,-.2518,0;

Duplicates CHEMBL5186274

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186274.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186274.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186274.sdf

Formula	C₂₃H₁₉N₅O
MW	381.44
InChIKey	AFCXAERUVDFGQF-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	52
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	3.39
logP	4.81368
PSA	86.62
MR	111.983
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.99907
PM7_Total_Energy_ev	-4305.5995
PM7_Electronic_Energy_ev	-35346.73818
PM7_Dipole_Debye	4.74277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.254
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	394.85
PM7_COSMO_Volue_cubic_ang	450.61
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	8.254
PM7_Energy_Gap_ev	7.132
PM7_Global_Hardness_ev	3.566
PM7_Global_Softness_ev	0.28042624789680315
PM7_Chemical_Potential_ev	-4.688
PM7_Electronigativity_ev	4.688
PM7_Back_Donation_Energy_ev	-0.8915
PM7_Electrophilicity_ev	3.0815120583286597
OPENEYE_Name	(4~{R})-4-[[3-(2-methyl-4-pyridyl)-1~{H}-indazol-5-yl]amino]chromane-7-carbonitrile
SMILES	C(#N)c1ccc2c(c1)OCCC2Nc3ccc4c(c3)c(n[nH]4)c5ccnc(c5)C
Canonical_SMILES	N#Cc1ccc2c(c1)OCC[C@H]2Nc1ccc2c(c1)c(n[nH]2)c1ccnc(c1)C
InChI	1/C23H19N5O/c1-14-10-16(6-8-25-14)23-19-12-17(3-5-21(19)27-28-23)26-20-7-9-29-22-11-15(13-24)2-4-18(20)22/h2-6,8,10-12,20,26H,7,9H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C23H19N5O/c1-14-10-16(6-8-25-14)23-19-12-17(3-5-21(19)27-28-23)26-20-7-9-29-22-11-15(13-24)2-4-18(20)22/h2-6,8,10-12,20,26H,7,9H2,1H3,(H,27,28)/t20-/m1/s1
AuxInfo	1/1/N:23,2,5,3,4,6,20,10,21,9,7,8,1,19,11,13,16,14,12,22,15,17,18,24,25,28,27,26,29/F:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;;;;;d6;s1s2d7;s8;s6d9;s3;s4d12;s5d8;s7d14;s12s13;s9;;s20;s14s20;s19;t1;s10d19;d18;s15s26;s16s22;s17s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s23;s23;s23;s27;s28;/rC:.523,-6.0124,0;.8168,-4.3019,0;.4676,-3.3642,0;.868,1.5137,0;0,1.0058,0;2.3314,-2.0049,0;-.8184,-4.9111,0;.868,-.4979,0;3.9815,-1.4688,0;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;4.2921,-2.4248,0;-1.854,-2.077,0;-2.4987,-2.8505,0;-.8629,-2.2512,0;5.2709,-2.6299,0;.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;1.8425,-1.9002,0;-1.1379,-5.2957,0;.8677,-.9979,0;4.3156,-1.0968,0;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;5.1683,-3.1193,0;5.3734,-2.1405,0;5.7602,-2.7324,0;2.8483,1.7923,0;-1.2987,-.2518,0;
Duplicates	CHEMBL5186274
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186274.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186274.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186274.sdf