CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07966 (7477)

Formula C₂₂H₁₉N₇

MW 381.44

InChIKey NVMCVWOODOWOLT-RIICRPDENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 4.92958

PSA 102.31

MR 112.759

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 199.5885

PM7_Total_Energy_ev -4258.3649

PM7_Electronic_Energy_ev -34973.24519

PM7_Dipole_Debye 6.6218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.394

PM7_LUMO_Energy_ev -1.13

PM7_COSMO_Area_square_ang 413.83

PM7_COSMO_Volue_cubic_ang 458.07

PM7_Electron_Affinity_ev 1.13

PM7_Ionization_Energy_ev 8.394

PM7_Energy_Gap_ev 7.264

PM7_Global_Hardness_ev 3.632

PM7_Global_Softness_ev 0.2753303964757709

PM7_Chemical_Potential_ev -4.762

PM7_Electronigativity_ev 4.762

PM7_Back_Donation_Energy_ev -0.908

PM7_Electrophilicity_ev 3.121784691629956

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

SMILES C(#N)Cc1ccc(cc1)Nc2nc3ccccc3c(n2)Nc4cc([nH]n4)C5CC5

Canonical_SMILES N#CCc1ccc(cc1)Nc1nc(Nc2n[nH]c(c2)C2CC2)c2c(n1)cccc2

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,(H3,24,25,26,27,28,29)/f/h24,26,28H

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,(H3,24,25,26,27,28,29)

AuxInfo 1/1/N:2,3,4,7,5,6,19,20,8,9,22,1,10,12,21,14,11,13,15,16,17,18,23,28,24,29,25,27,26/E:(5,6)(7,8)(9,10)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d5;s6;;d4;s5d6;d7s11;s8d9;d10;s10;s11;;;s19;s15s19s20;s1s12;t1;s13d18;d17s18;d16;s15s26;s14s18;s16s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s22;s22;s27;s28;s29;/rC:8.6793,-.9957,0;;0,1.0056,0;.8679,-.4977,0;6.0825,-.499,0;6.9495,1.0038,0;.8679,1.5135,0;5.2118,.0033,0;6.0788,1.5061,0;3.5711,-2.9937,0;1.7371,0,0;6.9469,.0038,0;1.7358,1.0056,0;5.2056,1.0084,0;4.5507,-3.2024,0;3.4697,-1.999,0;2.6038,-.4989,0;3.4735,1.0079,0;5.9285,-3.8766,0;5.6516,-4.8375,0;4.9558,-4.1167,0;7.8131,-.4959,0;9.5455,-1.4954,0;2.6012,1.5123,0;3.4748,.0023,0;4.3824,-1.5894,0;5.054,-2.3365,0;4.3394,1.5082,0;2.6037,-1.4989,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;6.0834,-.999,0;7.3828,1.2533,0;.8679,2.0135,0;4.7796,-.2481,0;6.0801,2.0061,0;3.199,-3.3276,0;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;7.5632,-.929,0;8.063,-.0629,0;5.5513,-2.2852,0;4.3392,2.0082,0;2.1707,-1.7489,0;

Duplicates DB07966

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07966.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07966.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07966.sdf

Formula	C₂₂H₁₉N₇
MW	381.44
InChIKey	NVMCVWOODOWOLT-RIICRPDENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	4.92958
PSA	102.31
MR	112.759
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	199.5885
PM7_Total_Energy_ev	-4258.3649
PM7_Electronic_Energy_ev	-34973.24519
PM7_Dipole_Debye	6.6218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.394
PM7_LUMO_Energy_ev	-1.13
PM7_COSMO_Area_square_ang	413.83
PM7_COSMO_Volue_cubic_ang	458.07
PM7_Electron_Affinity_ev	1.13
PM7_Ionization_Energy_ev	8.394
PM7_Energy_Gap_ev	7.264
PM7_Global_Hardness_ev	3.632
PM7_Global_Softness_ev	0.2753303964757709
PM7_Chemical_Potential_ev	-4.762
PM7_Electronigativity_ev	4.762
PM7_Back_Donation_Energy_ev	-0.908
PM7_Electrophilicity_ev	3.121784691629956
OPENEYE_Name	2-[4-[[4-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetonitrile
SMILES	C(#N)Cc1ccc(cc1)Nc2nc3ccccc3c(n2)Nc4cc([nH]n4)C5CC5
Canonical_SMILES	N#CCc1ccc(cc1)Nc1nc(Nc2n[nH]c(c2)C2CC2)c2c(n1)cccc2
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,(H3,24,25,26,27,28,29)/f/h24,26,28H
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,(H3,24,25,26,27,28,29)
AuxInfo	1/1/N:2,3,4,7,5,6,19,20,8,9,22,1,10,12,21,14,11,13,15,16,17,18,23,28,24,29,25,27,26/E:(5,6)(7,8)(9,10)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d5;s6;;d4;s5d6;d7s11;s8d9;d10;s10;s11;;;s19;s15s19s20;s1s12;t1;s13d18;d17s18;d16;s15s26;s14s18;s16s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s22;s22;s27;s28;s29;/rC:8.6793,-.9957,0;;0,1.0056,0;.8679,-.4977,0;6.0825,-.499,0;6.9495,1.0038,0;.8679,1.5135,0;5.2118,.0033,0;6.0788,1.5061,0;3.5711,-2.9937,0;1.7371,0,0;6.9469,.0038,0;1.7358,1.0056,0;5.2056,1.0084,0;4.5507,-3.2024,0;3.4697,-1.999,0;2.6038,-.4989,0;3.4735,1.0079,0;5.9285,-3.8766,0;5.6516,-4.8375,0;4.9558,-4.1167,0;7.8131,-.4959,0;9.5455,-1.4954,0;2.6012,1.5123,0;3.4748,.0023,0;4.3824,-1.5894,0;5.054,-2.3365,0;4.3394,1.5082,0;2.6037,-1.4989,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;6.0834,-.999,0;7.3828,1.2533,0;.8679,2.0135,0;4.7796,-.2481,0;6.0801,2.0061,0;3.199,-3.3276,0;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;7.5632,-.929,0;8.063,-.0629,0;5.5513,-2.2852,0;4.3392,2.0082,0;2.1707,-1.7489,0;
Duplicates	DB07966
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07966.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07966.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07966.sdf