CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07853 (7346)

Formula C₂₂H₁₉N₇

MW 381.44

InChIKey AWMNWCNUTIFHRJ-CXAXWSQLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 4.77528

PSA 102.64

MR 113.238

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 226.94971

PM7_Total_Energy_ev -4257.14119

PM7_Electronic_Energy_ev -35587.4678

PM7_Dipole_Debye 3.82482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.526

PM7_LUMO_Energy_ev -1.159

PM7_COSMO_Area_square_ang 404.15

PM7_COSMO_Volue_cubic_ang 470.17

PM7_Electron_Affinity_ev 1.159

PM7_Ionization_Energy_ev 8.526

PM7_Energy_Gap_ev 7.367

PM7_Global_Hardness_ev 3.6835

PM7_Global_Softness_ev 0.27148092846477534

PM7_Chemical_Potential_ev -4.8425

PM7_Electronigativity_ev 4.8425

PM7_Back_Donation_Energy_ev -0.920875

PM7_Electrophilicity_ev 3.183087586534546

OPENEYE_Name 2-[4-[4-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]quinazolin-2-yl]iminocyclohexa-2,5-dien-1-yl]acetonitrile

SMILES C(#N)CC1C=CC(=Nc2nc3ccccc3c(n2)Nc4cc([nH]n4)C5CC5)C=C1

Canonical_SMILES N#CC[C@@H]1C=C/C(=N/c2nc(Nc3n[nH]c(c3)C3CC3)c3c(n2)cccc3)/C=C1

InChI 1/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13-15H,7-8,11H2,(H2,25,26,27,28,29)/b24-16-/f/h26,28H

InChI_3D 1S/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13-15H,7-8,11H2,(H2,25,26,27,28,29)/b24-16-/t14-/m1/s1

AuxInfo 1/1/N:2,3,4,5,15,16,18,19,13,14,22,1,6,21,20,17,7,8,9,10,11,12,23,27,24,29,25,28,26/E:(5,6)(7,8)(9,10)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d4;d5s7;d6;s6;s7;;;;d13;d14;s13s14;;s18;s9s18s19;s15s16;s1s21;t1;s8d12;d11s12;d10;s12d17;s9s26;s10s11;s2;s3;s4;s5;s6;s13;s14;s15;s16;s18;s18;s19;s19;s20;s21;s22;s22;s28;s29;/rC:2.5814,6.6289,0;;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;3.5711,-2.9937,0;1.7371,0,0;1.7358,1.0056,0;4.5507,-3.2024,0;3.4697,-1.999,0;2.6038,-.4989,0;3.4735,1.0079,0;5.2042,3.0097,0;3.4691,3.0118,0;5.2083,4.0097,0;3.4643,4.0169,0;4.3391,2.5082,0;5.9285,-3.8766,0;5.6516,-4.8375,0;4.9558,-4.1167,0;4.3383,4.5133,0;3.2202,5.8596,0;1.9425,7.3982,0;2.6012,1.5123,0;3.4748,.0023,0;4.3824,-1.5894,0;4.3394,1.5082,0;5.054,-2.3365,0;2.6037,-1.4989,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.199,-3.3276,0;5.637,2.7592,0;3.0365,2.761,0;5.6419,4.2586,0;3.0316,4.2674,0;6.4257,-3.9298,0;5.8947,-3.3778,0;5.3575,-5.2419,0;6.1008,-5.0572,0;4.5411,-4.3959,0;4.6609,4.8953,0;3.6049,6.179,0;2.8356,5.5401,0;5.5513,-2.2852,0;2.1707,-1.7489,0;

Duplicates DB07853

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07853.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07853.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07853.sdf

Formula	C₂₂H₁₉N₇
MW	381.44
InChIKey	AWMNWCNUTIFHRJ-CXAXWSQLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	4.77528
PSA	102.64
MR	113.238
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	226.94971
PM7_Total_Energy_ev	-4257.14119
PM7_Electronic_Energy_ev	-35587.4678
PM7_Dipole_Debye	3.82482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.526
PM7_LUMO_Energy_ev	-1.159
PM7_COSMO_Area_square_ang	404.15
PM7_COSMO_Volue_cubic_ang	470.17
PM7_Electron_Affinity_ev	1.159
PM7_Ionization_Energy_ev	8.526
PM7_Energy_Gap_ev	7.367
PM7_Global_Hardness_ev	3.6835
PM7_Global_Softness_ev	0.27148092846477534
PM7_Chemical_Potential_ev	-4.8425
PM7_Electronigativity_ev	4.8425
PM7_Back_Donation_Energy_ev	-0.920875
PM7_Electrophilicity_ev	3.183087586534546
OPENEYE_Name	2-[4-[4-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]quinazolin-2-yl]iminocyclohexa-2,5-dien-1-yl]acetonitrile
SMILES	C(#N)CC1C=CC(=Nc2nc3ccccc3c(n2)Nc4cc([nH]n4)C5CC5)C=C1
Canonical_SMILES	N#CC[C@@H]1C=C/C(=N/c2nc(Nc3n[nH]c(c3)C3CC3)c3c(n2)cccc3)/C=C1
InChI	1/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13-15H,7-8,11H2,(H2,25,26,27,28,29)/b24-16-/f/h26,28H
InChI_3D	1S/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13-15H,7-8,11H2,(H2,25,26,27,28,29)/b24-16-/t14-/m1/s1
AuxInfo	1/1/N:2,3,4,5,15,16,18,19,13,14,22,1,6,21,20,17,7,8,9,10,11,12,23,27,24,29,25,28,26/E:(5,6)(7,8)(9,10)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d4;d5s7;d6;s6;s7;;;;d13;d14;s13s14;;s18;s9s18s19;s15s16;s1s21;t1;s8d12;d11s12;d10;s12d17;s9s26;s10s11;s2;s3;s4;s5;s6;s13;s14;s15;s16;s18;s18;s19;s19;s20;s21;s22;s22;s28;s29;/rC:2.5814,6.6289,0;;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;3.5711,-2.9937,0;1.7371,0,0;1.7358,1.0056,0;4.5507,-3.2024,0;3.4697,-1.999,0;2.6038,-.4989,0;3.4735,1.0079,0;5.2042,3.0097,0;3.4691,3.0118,0;5.2083,4.0097,0;3.4643,4.0169,0;4.3391,2.5082,0;5.9285,-3.8766,0;5.6516,-4.8375,0;4.9558,-4.1167,0;4.3383,4.5133,0;3.2202,5.8596,0;1.9425,7.3982,0;2.6012,1.5123,0;3.4748,.0023,0;4.3824,-1.5894,0;4.3394,1.5082,0;5.054,-2.3365,0;2.6037,-1.4989,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.199,-3.3276,0;5.637,2.7592,0;3.0365,2.761,0;5.6419,4.2586,0;3.0316,4.2674,0;6.4257,-3.9298,0;5.8947,-3.3778,0;5.3575,-5.2419,0;6.1008,-5.0572,0;4.5411,-4.3959,0;4.6609,4.8953,0;3.6049,6.179,0;2.8356,5.5401,0;5.5513,-2.2852,0;2.1707,-1.7489,0;
Duplicates	DB07853
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07853.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07853.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07853.sdf