CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11911 (9635)

Formula C₂₂H₁₉N₅O

MW 369.43

InChIKey IVRXNBXKWIJUQB-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 4.2141

PSA 86.69

MR 108.177

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.32282

PM7_Total_Energy_ev -4183.3483

PM7_Electronic_Energy_ev -35709.52398

PM7_Dipole_Debye 1.2117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.914

PM7_LUMO_Energy_ev -0.91

PM7_COSMO_Area_square_ang 369.96

PM7_COSMO_Volue_cubic_ang 437.8

PM7_Electron_Affinity_ev 0.91

PM7_Ionization_Energy_ev 8.914

PM7_Energy_Gap_ev 8.004

PM7_Global_Hardness_ev 4.002

PM7_Global_Softness_ev 0.24987506246876562

PM7_Chemical_Potential_ev -4.912

PM7_Electronigativity_ev 4.912

PM7_Back_Donation_Energy_ev -1.0005

PM7_Electrophilicity_ev 3.0144607696151926

OPENEYE_Name 4-[2-(6-methyl-2-pyridyl)-5,6-dihydro-4~{H}-pyrrolo[1,2-b]pyrazol-3-yl]quinoline-6-carboxamide

SMILES c1cc(nc(c1)C)c2c(c3n(n2)CCC3)c4ccnc5c4cc(cc5)C(=O)N

Canonical_SMILES Cc1cccc(n1)c1nn2c(c1c1ccnc3c1cc(cc3)C(=O)N)CCC2

InChI 1/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28)/f/h23H2

InChI_3D 1S/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28)

AuxInfo 1/1/N:22,1,20,5,4,19,2,3,6,8,21,7,17,12,10,9,13,14,16,11,15,18,27,23,24,25,26,28/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;d6;s7;s6d9;s10;s2d7;s3s9;s4;s11s14;d11;d5;s12;s16;s19;s20;s17;s8d13;d14s17;d15;s16s21s25;s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s22;s27;s27;/rC:6.0468,-2.9194,0;0,1.0089,0;.8707,1.5185,0;5.094,-3.223,0;6.266,-1.9436,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;2.5941,-2.2553,0;;1.7414,1.0089,0;4.3528,-2.544,0;3.4,-2.8476,0;1.7818,-2.8385,0;5.5248,-1.2646,0;-.8653,-.5013,0;.7795,-2.8209,0;.4584,-3.7741,0;1.2656,-4.3737,0;5.9084,.4428,0;2.6125,1.5125,0;4.5644,-1.5614,0;3.0855,-3.7968,0;2.0855,-3.7913,0;-1.732,-.0025,0;-.8638,-1.5013,0;6.4155,-3.2571,0;-.4338,1.2576,0;.8707,2.0185,0;4.9866,-3.7113,0;6.7431,-1.7939,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;.8393,-2.3245,0;.2918,-2.7106,0;.0038,-3.5658,0;.2038,-4.2044,0;.9271,-4.7417,0;1.5962,-4.7489,0;5.4206,.5524,0;6.3962,.3332,0;6.018,.9306,0;-1.7328,.4975,0;-2.1647,-.2532,0;

Duplicates DB11911

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11911.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11911.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11911.sdf

Formula	C₂₂H₁₉N₅O
MW	369.43
InChIKey	IVRXNBXKWIJUQB-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	4.2141
PSA	86.69
MR	108.177
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.32282
PM7_Total_Energy_ev	-4183.3483
PM7_Electronic_Energy_ev	-35709.52398
PM7_Dipole_Debye	1.2117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.914
PM7_LUMO_Energy_ev	-0.91
PM7_COSMO_Area_square_ang	369.96
PM7_COSMO_Volue_cubic_ang	437.8
PM7_Electron_Affinity_ev	0.91
PM7_Ionization_Energy_ev	8.914
PM7_Energy_Gap_ev	8.004
PM7_Global_Hardness_ev	4.002
PM7_Global_Softness_ev	0.24987506246876562
PM7_Chemical_Potential_ev	-4.912
PM7_Electronigativity_ev	4.912
PM7_Back_Donation_Energy_ev	-1.0005
PM7_Electrophilicity_ev	3.0144607696151926
OPENEYE_Name	4-[2-(6-methyl-2-pyridyl)-5,6-dihydro-4~{H}-pyrrolo[1,2-b]pyrazol-3-yl]quinoline-6-carboxamide
SMILES	c1cc(nc(c1)C)c2c(c3n(n2)CCC3)c4ccnc5c4cc(cc5)C(=O)N
Canonical_SMILES	Cc1cccc(n1)c1nn2c(c1c1ccnc3c1cc(cc3)C(=O)N)CCC2
InChI	1/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28)/f/h23H2
InChI_3D	1S/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28)
AuxInfo	1/1/N:22,1,20,5,4,19,2,3,6,8,21,7,17,12,10,9,13,14,16,11,15,18,27,23,24,25,26,28/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;d6;s7;s6d9;s10;s2d7;s3s9;s4;s11s14;d11;d5;s12;s16;s19;s20;s17;s8d13;d14s17;d15;s16s21s25;s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s22;s27;s27;/rC:6.0468,-2.9194,0;0,1.0089,0;.8707,1.5185,0;5.094,-3.223,0;6.266,-1.9436,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;2.5941,-2.2553,0;;1.7414,1.0089,0;4.3528,-2.544,0;3.4,-2.8476,0;1.7818,-2.8385,0;5.5248,-1.2646,0;-.8653,-.5013,0;.7795,-2.8209,0;.4584,-3.7741,0;1.2656,-4.3737,0;5.9084,.4428,0;2.6125,1.5125,0;4.5644,-1.5614,0;3.0855,-3.7968,0;2.0855,-3.7913,0;-1.732,-.0025,0;-.8638,-1.5013,0;6.4155,-3.2571,0;-.4338,1.2576,0;.8707,2.0185,0;4.9866,-3.7113,0;6.7431,-1.7939,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;.8393,-2.3245,0;.2918,-2.7106,0;.0038,-3.5658,0;.2038,-4.2044,0;.9271,-4.7417,0;1.5962,-4.7489,0;5.4206,.5524,0;6.3962,.3332,0;6.018,.9306,0;-1.7328,.4975,0;-2.1647,-.2532,0;
Duplicates	DB11911
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11911.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11911.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11911.sdf