CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13994 (11749)

Formula C₁₉H₁₉FN₄O₂

MW 354.38

InChIKey KYDURMHFWXCKMW-NRMKOEJHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 4.1386

PSA 90.13

MR 98.4386

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.66407

PM7_Total_Energy_ev -4390.12943

PM7_Electronic_Energy_ev -33663.81886

PM7_Dipole_Debye 2.70911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.634

PM7_LUMO_Energy_ev -1.189

PM7_COSMO_Area_square_ang 364.63

PM7_COSMO_Volue_cubic_ang 409.25

PM7_Electron_Affinity_ev 1.189

PM7_Ionization_Energy_ev 8.634

PM7_Energy_Gap_ev 7.445

PM7_Global_Hardness_ev 3.7225

PM7_Global_Softness_ev 0.2686366689053056

PM7_Chemical_Potential_ev -4.9115

PM7_Electronigativity_ev 4.9115

PM7_Back_Donation_Energy_ev -0.930625

PM7_Electrophilicity_ev 3.2401386501007385

OPENEYE_Name 4-amino-8-(2-fluoro-6-methoxy-phenyl)-~{N}-propyl-cinnoline-3-carboxamide

SMILES c1cc2c(c(c1)c3c(cccc3F)OC)nnc(c2N)C(=O)NCCC

Canonical_SMILES CCCNC(=O)c1nnc2c(c1N)cccc2c1c(F)cccc1OC

InChI 1/C19H19FN4O2/c1-3-10-22-19(25)18-16(21)12-7-4-6-11(17(12)23-24-18)15-13(20)8-5-9-14(15)26-2/h4-9H,3,10H2,1-2H3,(H2,21,23)(H,22,25)/f/h22H,21H2

InChI_3D 1S/C19H19FN4O2/c1-3-10-22-19(25)18-16(21)12-7-4-6-11(17(12)23-24-18)15-13(20)8-5-9-14(15)26-2/h4-9H,3,10H2,1-2H3,(H2,21,23)(H,22,25)

AuxInfo 1/1/N:16,17,18,1,2,4,3,6,5,19,8,7,13,12,9,11,10,14,15,26,22,23,20,21,24,25/F:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s8;d7s8;s7;s5d9;d6s9;d11;s14;;;s16;s18;s10;s14d20;s11;s15s19;d15;s12s17;s13;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;s22;s23;/rC:;.8768,4.5186,0;.8679,-.4978,0;0,1.0057,0;1.74,4.0136,0;.0048,4.0186,0;1.7371,0,0;.8679,1.5135,0;.8679,2.5135,0;1.7358,1.0057,0;2.6038,-.4989,0;1.7399,3.0135,0;-.0041,3.0135,0;3.4748,.0022,0;4.3408,-.4979,0;7.8048,-1.4983,0;3.472,3.0109,0;6.9388,-.9982,0;6.0728,-.4981,0;2.6012,1.5124,0;3.4735,1.0079,0;2.6037,-1.4989,0;5.2069,.002,0;4.3407,-1.4979,0;2.6052,2.5122,0;-.8716,2.5161,0;-.4327,-.2506,0;.879,5.0186,0;.8677,-.9978,0;-.4337,1.2544,0;2.1737,4.2623,0;-.4267,4.2712,0;8.0548,-1.0653,0;7.5547,-1.9313,0;8.2377,-1.7484,0;3.2226,3.4443,0;3.7213,2.5775,0;3.9053,3.2603,0;6.6887,-1.4312,0;7.1888,-.5652,0;5.8228,-.9311,0;6.3229,-.0651,0;3.0367,-1.749,0;2.1706,-1.7488,0;5.2069,.502,0;

Duplicates DB13994

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13994.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13994.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13994.sdf

Formula	C₁₉H₁₉FN₄O₂
MW	354.38
InChIKey	KYDURMHFWXCKMW-NRMKOEJHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	4.1386
PSA	90.13
MR	98.4386
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.66407
PM7_Total_Energy_ev	-4390.12943
PM7_Electronic_Energy_ev	-33663.81886
PM7_Dipole_Debye	2.70911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.634
PM7_LUMO_Energy_ev	-1.189
PM7_COSMO_Area_square_ang	364.63
PM7_COSMO_Volue_cubic_ang	409.25
PM7_Electron_Affinity_ev	1.189
PM7_Ionization_Energy_ev	8.634
PM7_Energy_Gap_ev	7.445
PM7_Global_Hardness_ev	3.7225
PM7_Global_Softness_ev	0.2686366689053056
PM7_Chemical_Potential_ev	-4.9115
PM7_Electronigativity_ev	4.9115
PM7_Back_Donation_Energy_ev	-0.930625
PM7_Electrophilicity_ev	3.2401386501007385
OPENEYE_Name	4-amino-8-(2-fluoro-6-methoxy-phenyl)-~{N}-propyl-cinnoline-3-carboxamide
SMILES	c1cc2c(c(c1)c3c(cccc3F)OC)nnc(c2N)C(=O)NCCC
Canonical_SMILES	CCCNC(=O)c1nnc2c(c1N)cccc2c1c(F)cccc1OC
InChI	1/C19H19FN4O2/c1-3-10-22-19(25)18-16(21)12-7-4-6-11(17(12)23-24-18)15-13(20)8-5-9-14(15)26-2/h4-9H,3,10H2,1-2H3,(H2,21,23)(H,22,25)/f/h22H,21H2
InChI_3D	1S/C19H19FN4O2/c1-3-10-22-19(25)18-16(21)12-7-4-6-11(17(12)23-24-18)15-13(20)8-5-9-14(15)26-2/h4-9H,3,10H2,1-2H3,(H2,21,23)(H,22,25)
AuxInfo	1/1/N:16,17,18,1,2,4,3,6,5,19,8,7,13,12,9,11,10,14,15,26,22,23,20,21,24,25/F:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s8;d7s8;s7;s5d9;d6s9;d11;s14;;;s16;s18;s10;s14d20;s11;s15s19;d15;s12s17;s13;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;s22;s23;/rC:;.8768,4.5186,0;.8679,-.4978,0;0,1.0057,0;1.74,4.0136,0;.0048,4.0186,0;1.7371,0,0;.8679,1.5135,0;.8679,2.5135,0;1.7358,1.0057,0;2.6038,-.4989,0;1.7399,3.0135,0;-.0041,3.0135,0;3.4748,.0022,0;4.3408,-.4979,0;7.8048,-1.4983,0;3.472,3.0109,0;6.9388,-.9982,0;6.0728,-.4981,0;2.6012,1.5124,0;3.4735,1.0079,0;2.6037,-1.4989,0;5.2069,.002,0;4.3407,-1.4979,0;2.6052,2.5122,0;-.8716,2.5161,0;-.4327,-.2506,0;.879,5.0186,0;.8677,-.9978,0;-.4337,1.2544,0;2.1737,4.2623,0;-.4267,4.2712,0;8.0548,-1.0653,0;7.5547,-1.9313,0;8.2377,-1.7484,0;3.2226,3.4443,0;3.7213,2.5775,0;3.9053,3.2603,0;6.6887,-1.4312,0;7.1888,-.5652,0;5.8228,-.9311,0;6.3229,-.0651,0;3.0367,-1.749,0;2.1706,-1.7488,0;5.2069,.502,0;
Duplicates	DB13994
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13994.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13994.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13994.sdf