CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12168 (9908)

Formula C₂₂H₁₉FN₄O₃

MW 406.42

InChIKey RMYZIRFUCOMQRH-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 3.674

PSA 86.11

MR 106.279

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.31442

PM7_Total_Energy_ev -5053.27432

PM7_Electronic_Energy_ev -39790.89412

PM7_Dipole_Debye 5.45009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -1.127

PM7_COSMO_Area_square_ang 396.49

PM7_COSMO_Volue_cubic_ang 455.91

PM7_Electron_Affinity_ev 1.127

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 7.713

PM7_Global_Hardness_ev 3.8565

PM7_Global_Softness_ev 0.25930247633864906

PM7_Chemical_Potential_ev -4.9835

PM7_Electronigativity_ev 4.9835

PM7_Back_Donation_Energy_ev -0.964125

PM7_Electrophilicity_ev 3.219923797484766

OPENEYE_Name ~{N}-[1-(2-fluorophenyl)pyrazol-3-yl]-1'-oxo-spiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-carboxamide

SMILES c1ccc(c(c1)n2ccc(n2)NC(=O)C3CCC4(c5cnccc5C(=O)O4)CC3)F

Canonical_SMILES O=C([C@@H]1CC[C@]2(CC1)OC(=O)c1c2cncc1)Nc1ccn(n1)c1ccccc1F

InChI 1/C22H19FN4O3/c23-17-3-1-2-4-18(17)27-12-8-19(26-27)25-20(28)14-5-9-22(10-6-14)16-13-24-11-7-15(16)21(29)30-22/h1-4,7-8,11-14H,5-6,9-10H2,(H,25,26,28)/f/h25H

InChI_3D 1S/C22H19FN4O3/c23-17-3-1-2-4-18(17)27-12-8-19(26-27)25-20(28)14-5-9-22(10-6-14)16-13-24-11-7-15(16)21(29)30-22/h1-4,7-8,11-14H,5-6,9-10H2,(H,25,26,28)/t14-,22-

AuxInfo 1/1/N:2,1,4,3,17,18,5,6,19,20,7,9,8,21,10,11,13,12,14,16,15,22,30,23,26,24,25,28,27,29/E:(5,6)(9,10)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;;d6;s5;s8d10;d3;d4s12;s6;s10;;;;s17;s18;s16s17s18;s11s19s20;s7d8;d14;s9s12s24;s14s16;d15;d16;s15s22;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s26;/rC:3.4238,2.5508,0;4.1699,1.8849,0;2.4723,2.243,0;3.9624,.9014,0;-8.0731,.6092,0;;-8.2471,1.5939,0;-6.5415,1.8954,0;1.0015,0,0;-7.1332,.2676,0;-6.3674,.9107,0;2.2648,1.2595,0;3.0088,.5837,0;-.3065,.9518,0;-6.7582,-.6595,0;-2.0006,.591,0;-3.8039,.1408,0;-4.4534,1.7464,0;-4.7309,-.2342,0;-5.3804,1.3714,0;-3.6651,1.1311,0;-5.5192,.3811,0;-7.4813,2.237,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;-7.2878,-1.5077,0;-1.7922,-.3871,0;-5.7607,-.5893,0;2.8024,-.3948,0;3.527,3.04,0;4.645,2.0409,0;2.1007,2.5776,0;4.3355,.5685,0;-8.456,.2877,0;-.2944,-.4041,0;-8.717,1.7648,0;-6.1586,2.217,0;1.2949,-.4049,0;-3.6997,-.3483,0;-3.3042,.1584,0;-4.082,2.0811,0;-4.7185,2.1703,0;-5.1024,-.5689,0;-4.4658,-.6581,0;-5.4846,1.8605,0;-5.8801,1.3538,0;-3.4306,1.5727,0;-1.3618,1.7495,0;

Duplicates DB12168

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12168.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12168.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12168.sdf

Formula	C₂₂H₁₉FN₄O₃
MW	406.42
InChIKey	RMYZIRFUCOMQRH-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	3.674
PSA	86.11
MR	106.279
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.31442
PM7_Total_Energy_ev	-5053.27432
PM7_Electronic_Energy_ev	-39790.89412
PM7_Dipole_Debye	5.45009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-1.127
PM7_COSMO_Area_square_ang	396.49
PM7_COSMO_Volue_cubic_ang	455.91
PM7_Electron_Affinity_ev	1.127
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	7.713
PM7_Global_Hardness_ev	3.8565
PM7_Global_Softness_ev	0.25930247633864906
PM7_Chemical_Potential_ev	-4.9835
PM7_Electronigativity_ev	4.9835
PM7_Back_Donation_Energy_ev	-0.964125
PM7_Electrophilicity_ev	3.219923797484766
OPENEYE_Name	~{N}-[1-(2-fluorophenyl)pyrazol-3-yl]-1'-oxo-spiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-carboxamide
SMILES	c1ccc(c(c1)n2ccc(n2)NC(=O)C3CCC4(c5cnccc5C(=O)O4)CC3)F
Canonical_SMILES	O=C([C@@H]1CC[C@]2(CC1)OC(=O)c1c2cncc1)Nc1ccn(n1)c1ccccc1F
InChI	1/C22H19FN4O3/c23-17-3-1-2-4-18(17)27-12-8-19(26-27)25-20(28)14-5-9-22(10-6-14)16-13-24-11-7-15(16)21(29)30-22/h1-4,7-8,11-14H,5-6,9-10H2,(H,25,26,28)/f/h25H
InChI_3D	1S/C22H19FN4O3/c23-17-3-1-2-4-18(17)27-12-8-19(26-27)25-20(28)14-5-9-22(10-6-14)16-13-24-11-7-15(16)21(29)30-22/h1-4,7-8,11-14H,5-6,9-10H2,(H,25,26,28)/t14-,22-
AuxInfo	1/1/N:2,1,4,3,17,18,5,6,19,20,7,9,8,21,10,11,13,12,14,16,15,22,30,23,26,24,25,28,27,29/E:(5,6)(9,10)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;;d6;s5;s8d10;d3;d4s12;s6;s10;;;;s17;s18;s16s17s18;s11s19s20;s7d8;d14;s9s12s24;s14s16;d15;d16;s15s22;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s26;/rC:3.4238,2.5508,0;4.1699,1.8849,0;2.4723,2.243,0;3.9624,.9014,0;-8.0731,.6092,0;;-8.2471,1.5939,0;-6.5415,1.8954,0;1.0015,0,0;-7.1332,.2676,0;-6.3674,.9107,0;2.2648,1.2595,0;3.0088,.5837,0;-.3065,.9518,0;-6.7582,-.6595,0;-2.0006,.591,0;-3.8039,.1408,0;-4.4534,1.7464,0;-4.7309,-.2342,0;-5.3804,1.3714,0;-3.6651,1.1311,0;-5.5192,.3811,0;-7.4813,2.237,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;-7.2878,-1.5077,0;-1.7922,-.3871,0;-5.7607,-.5893,0;2.8024,-.3948,0;3.527,3.04,0;4.645,2.0409,0;2.1007,2.5776,0;4.3355,.5685,0;-8.456,.2877,0;-.2944,-.4041,0;-8.717,1.7648,0;-6.1586,2.217,0;1.2949,-.4049,0;-3.6997,-.3483,0;-3.3042,.1584,0;-4.082,2.0811,0;-4.7185,2.1703,0;-5.1024,-.5689,0;-4.4658,-.6581,0;-5.4846,1.8605,0;-5.8801,1.3538,0;-3.4306,1.5727,0;-1.3618,1.7495,0;
Duplicates	DB12168
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12168.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12168.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12168.sdf