CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15197 (12299)

Formula C₂₂H₁₇FN₄O₂

MW 388.4

InChIKey MTPVBMVUENFFLL-AVTCJGCBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 3.8005

PSA 82.59

MR 115.022

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.34246

PM7_Total_Energy_ev -4731.873

PM7_Electronic_Energy_ev -36809.03529

PM7_Dipole_Debye 4.8888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.926

PM7_LUMO_Energy_ev -0.94

PM7_COSMO_Area_square_ang 392.21

PM7_COSMO_Volue_cubic_ang 439.81

PM7_Electron_Affinity_ev 0.94

PM7_Ionization_Energy_ev 8.926

PM7_Energy_Gap_ev 7.986

PM7_Global_Hardness_ev 3.993

PM7_Global_Softness_ev 0.25043826696719257

PM7_Chemical_Potential_ev -4.933

PM7_Electronigativity_ev 4.933

PM7_Back_Donation_Energy_ev -0.99825

PM7_Electrophilicity_ev 3.047143626346106

OPENEYE_Name 1-(2-fluorophenyl)-3-[(3~{S})-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea

SMILES c1ccc(cc1)C2=NC(C(=O)Nc3c2cccc3)NC(=O)Nc4ccccc4F

Canonical_SMILES O=C(Nc1ccccc1F)N[C@H]1N=C(c2ccccc2)c2c(NC1=O)cccc2

InChI 1/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29)/f/h24-25,27H

InChI_3D 1S/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29)/t20-/m1/s1

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,9,10,13,11,12,14,15,18,16,17,19,22,20,21,29,24,25,23,26,27,28/E:(2,3)(8,9)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;s6;s7;d8s9;d10;d11s15;d12;d13s17;s14s15;;;s20;d19s22;s16s20;s17s21;s21s22;d20;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s24;s25;s26;/rC:2.6436,-3.7845,0;1.7707,-3.2966,0;3.5056,-3.2774,0;;-.2322,.9784,0;8.7615,2.2253,0;9.381,3.0104,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.9648,-.2906,0;.5003,1.6662,0;7.771,2.3636,0;9.0062,3.9431,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;7.3963,3.2963,0;8.012,4.0908,0;2.6022,-.0243,0;3.0873,2.1814,0;5.791,2.6458,0;3.7246,1.4039,0;3.5069,.4226,0;2.0794,2.1743,0;6.4059,3.4345,0;4.8006,2.784,0;3.5119,3.0868,0;6.1666,1.719,0;7.6392,5.0187,0;2.6491,-4.2844,0;1.3408,-3.5519,0;3.941,-3.5233,0;-.3639,-.3429,0;-.711,1.1223,0;8.9479,1.7614,0;9.8759,2.9391,0;1.3232,-2.0475,0;3.9255,-2.0188,0;1.081,-.7769,0;.3855,2.1528,0;7.463,1.9697,0;9.316,4.3356,0;4.1769,1.1908,0;1.8587,2.6229,0;6.2181,3.8979,0;4.6128,3.2474,0;

Duplicates DB15197

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15197.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15197.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15197.sdf

Formula	C₂₂H₁₇FN₄O₂
MW	388.4
InChIKey	MTPVBMVUENFFLL-AVTCJGCBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	3.8005
PSA	82.59
MR	115.022
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.34246
PM7_Total_Energy_ev	-4731.873
PM7_Electronic_Energy_ev	-36809.03529
PM7_Dipole_Debye	4.8888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.926
PM7_LUMO_Energy_ev	-0.94
PM7_COSMO_Area_square_ang	392.21
PM7_COSMO_Volue_cubic_ang	439.81
PM7_Electron_Affinity_ev	0.94
PM7_Ionization_Energy_ev	8.926
PM7_Energy_Gap_ev	7.986
PM7_Global_Hardness_ev	3.993
PM7_Global_Softness_ev	0.25043826696719257
PM7_Chemical_Potential_ev	-4.933
PM7_Electronigativity_ev	4.933
PM7_Back_Donation_Energy_ev	-0.99825
PM7_Electrophilicity_ev	3.047143626346106
OPENEYE_Name	1-(2-fluorophenyl)-3-[(3~{S})-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea
SMILES	c1ccc(cc1)C2=NC(C(=O)Nc3c2cccc3)NC(=O)Nc4ccccc4F
Canonical_SMILES	O=C(Nc1ccccc1F)N[C@H]1N=C(c2ccccc2)c2c(NC1=O)cccc2
InChI	1/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29)/f/h24-25,27H
InChI_3D	1S/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29)/t20-/m1/s1
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,9,10,13,11,12,14,15,18,16,17,19,22,20,21,29,24,25,23,26,27,28/E:(2,3)(8,9)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;s6;s7;d8s9;d10;d11s15;d12;d13s17;s14s15;;;s20;d19s22;s16s20;s17s21;s21s22;d20;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s24;s25;s26;/rC:2.6436,-3.7845,0;1.7707,-3.2966,0;3.5056,-3.2774,0;;-.2322,.9784,0;8.7615,2.2253,0;9.381,3.0104,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.9648,-.2906,0;.5003,1.6662,0;7.771,2.3636,0;9.0062,3.9431,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;7.3963,3.2963,0;8.012,4.0908,0;2.6022,-.0243,0;3.0873,2.1814,0;5.791,2.6458,0;3.7246,1.4039,0;3.5069,.4226,0;2.0794,2.1743,0;6.4059,3.4345,0;4.8006,2.784,0;3.5119,3.0868,0;6.1666,1.719,0;7.6392,5.0187,0;2.6491,-4.2844,0;1.3408,-3.5519,0;3.941,-3.5233,0;-.3639,-.3429,0;-.711,1.1223,0;8.9479,1.7614,0;9.8759,2.9391,0;1.3232,-2.0475,0;3.9255,-2.0188,0;1.081,-.7769,0;.3855,2.1528,0;7.463,1.9697,0;9.316,4.3356,0;4.1769,1.1908,0;1.8587,2.6229,0;6.2181,3.8979,0;4.6128,3.2474,0;
Duplicates	DB15197
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15197.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15197.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15197.sdf