CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197274 (2540134)

Formula C₁₉H₁₆N₄O

MW 316.36

InChIKey RRAPXAXYZSHRKC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.07008

PSA 62.04

MR 95.416

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.99506

PM7_Total_Energy_ev -3587.7859

PM7_Electronic_Energy_ev -27036.41734

PM7_Dipole_Debye 7.11449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev -1.506

PM7_COSMO_Area_square_ang 337.33

PM7_COSMO_Volue_cubic_ang 378.03

PM7_Electron_Affinity_ev 1.506

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 7.608

PM7_Global_Hardness_ev 3.804

PM7_Global_Softness_ev 0.2628811777076761

PM7_Chemical_Potential_ev -5.31

PM7_Electronigativity_ev 5.31

PM7_Back_Donation_Energy_ev -0.951

PM7_Electrophilicity_ev 3.7061119873817034

OPENEYE_Name 4-(4-morpholinoquinazolin-2-yl)benzonitrile

SMILES C(#N)c1ccc(cc1)c2nc3ccccc3c(n2)N4CCOCC4

Canonical_SMILES N#Cc1ccc(cc1)c1nc2ccccc2c(n1)N1CCOCC1

InChI 1/C19H16N4O/c20-13-14-5-7-15(8-6-14)18-21-17-4-2-1-3-16(17)19(22-18)23-9-11-24-12-10-23/h1-8H,9-12H2

InChI_3D 1S/C19H16N4O/c20-13-14-5-7-15(8-6-14)18-21-17-4-2-1-3-16(17)19(22-18)23-9-11-24-12-10-23/h1-8H,9-12H2

AuxInfo 1/0/N:2,3,6,9,4,5,7,8,16,17,18,19,1,10,12,11,13,15,14,20,21,22,23,24/E:(5,6)(7,8)(9,10)(11,12)/rA:40nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:;d2;;;s2;d4;s5;s3;s1s4d5;d6;s7d8;d9s11;s11;s12;;;s16;s17;t1;s13d15;d14s15;s14s16s17;s18s19;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;/rC:6.946,3.0142,0;;0,1.0056,0;6.0833,1.5139,0;5.2154,3.0162,0;.8679,-.4977,0;5.213,1.011,0;4.345,2.5133,0;.8679,1.5135,0;6.0801,2.5139,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4711,-2.7465,0;1.7361,-2.7463,0;3.4711,-3.7517,0;1.7361,-3.7515,0;7.8119,3.5145,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2593,0;-.4326,-.2506,0;-.4337,1.2543,0;6.5168,1.2647,0;5.2159,3.5162,0;.8677,-.9977,0;5.2146,.511,0;3.9126,2.7644,0;.8679,2.0135,0;3.6413,-2.2763,0;3.9636,-2.8329,0;1.2436,-2.8326,0;1.5661,-2.2761,0;3.9633,-3.6639,0;3.6439,-4.2208,0;1.5632,-4.2207,0;1.2438,-3.6637,0;

Duplicates CHEMBL5197274

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197274.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197274.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197274.sdf

Formula	C₁₉H₁₆N₄O
MW	316.36
InChIKey	RRAPXAXYZSHRKC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.07008
PSA	62.04
MR	95.416
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.99506
PM7_Total_Energy_ev	-3587.7859
PM7_Electronic_Energy_ev	-27036.41734
PM7_Dipole_Debye	7.11449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	-1.506
PM7_COSMO_Area_square_ang	337.33
PM7_COSMO_Volue_cubic_ang	378.03
PM7_Electron_Affinity_ev	1.506
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	7.608
PM7_Global_Hardness_ev	3.804
PM7_Global_Softness_ev	0.2628811777076761
PM7_Chemical_Potential_ev	-5.31
PM7_Electronigativity_ev	5.31
PM7_Back_Donation_Energy_ev	-0.951
PM7_Electrophilicity_ev	3.7061119873817034
OPENEYE_Name	4-(4-morpholinoquinazolin-2-yl)benzonitrile
SMILES	C(#N)c1ccc(cc1)c2nc3ccccc3c(n2)N4CCOCC4
Canonical_SMILES	N#Cc1ccc(cc1)c1nc2ccccc2c(n1)N1CCOCC1
InChI	1/C19H16N4O/c20-13-14-5-7-15(8-6-14)18-21-17-4-2-1-3-16(17)19(22-18)23-9-11-24-12-10-23/h1-8H,9-12H2
InChI_3D	1S/C19H16N4O/c20-13-14-5-7-15(8-6-14)18-21-17-4-2-1-3-16(17)19(22-18)23-9-11-24-12-10-23/h1-8H,9-12H2
AuxInfo	1/0/N:2,3,6,9,4,5,7,8,16,17,18,19,1,10,12,11,13,15,14,20,21,22,23,24/E:(5,6)(7,8)(9,10)(11,12)/rA:40nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:;d2;;;s2;d4;s5;s3;s1s4d5;d6;s7d8;d9s11;s11;s12;;;s16;s17;t1;s13d15;d14s15;s14s16s17;s18s19;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;/rC:6.946,3.0142,0;;0,1.0056,0;6.0833,1.5139,0;5.2154,3.0162,0;.8679,-.4977,0;5.213,1.011,0;4.345,2.5133,0;.8679,1.5135,0;6.0801,2.5139,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4711,-2.7465,0;1.7361,-2.7463,0;3.4711,-3.7517,0;1.7361,-3.7515,0;7.8119,3.5145,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2593,0;-.4326,-.2506,0;-.4337,1.2543,0;6.5168,1.2647,0;5.2159,3.5162,0;.8677,-.9977,0;5.2146,.511,0;3.9126,2.7644,0;.8679,2.0135,0;3.6413,-2.2763,0;3.9636,-2.8329,0;1.2436,-2.8326,0;1.5661,-2.2761,0;3.9633,-3.6639,0;3.6439,-4.2208,0;1.5632,-4.2207,0;1.2438,-3.6637,0;
Duplicates	CHEMBL5197274
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197274.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197274.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197274.sdf