CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08244_p0 (7817)

Formula C₂₁H₂₀F₂N₂O

MW 354.4

InChIKey VCOUEHUEFUDZIS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 4.3072

PSA 46.33

MR 100.075

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.4707

PM7_Total_Energy_ev -4446.51193

PM7_Electronic_Energy_ev -33592.37305

PM7_Dipole_Debye 2.23111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.213

PM7_LUMO_Energy_ev -1.04

PM7_COSMO_Area_square_ang 363.57

PM7_COSMO_Volue_cubic_ang 420.77

PM7_Electron_Affinity_ev 1.04

PM7_Ionization_Energy_ev 9.213

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -5.1265

PM7_Electronigativity_ev 5.1265

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 3.2155881867123455

OPENEYE_Name (2~{S})-2-amino-2-cyclopropyl-1-[(2~{S})-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone

SMILES c1ccc(cc1)C2C=C(CN2C(=O)C(C3CC3)N)c4cc(ccc4F)F

Canonical_SMILES Fc1ccc(c(c1)C1=C[C@H](N(C1)C(=O)[C@H](C1CC1)N)c1ccccc1)F

InChI 1/C21H20F2N2O/c22-16-8-9-18(23)17(11-16)15-10-19(13-4-2-1-3-5-13)25(12-15)21(26)20(24)14-6-7-14/h1-5,8-11,14,19-20H,6-7,12,24H2

InChI_3D 1S/C21H20F2N2O/c22-16-8-9-18(23)17(11-16)15-10-19(13-4-2-1-3-5-13)25(12-15)21(26)20(24)14-6-7-14/h1-5,8-11,14,19-20H,6-7,12,24H2/t19-,20-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,17,18,6,7,13,8,16,10,20,14,11,9,12,19,21,15,25,26,23,22,24/E:(2,3)(4,5)(6,7)/rA:46cCCCCCCCCCCCCCCCCCCCCCNNOFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;;s9d13;;s14;;s17;s10s13;s17s18;s15s20;s15s16s19;s21;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s23;/rC:-3.7427,-.5756,0;-3.6405,.4192,0;-2.9357,-1.1663,0;-2.7219,.8275,0;-2.0172,-.758,0;2.7722,-2.4281,0;1.7727,-2.5349,0;2.5878,-.7029,0;1.5883,-.8097,0;-1.9056,.241,0;3.1747,-1.5126,0;1.1757,-1.7263,0;;1.0015,0,0;.4993,2.5426,0;1.3133,.9518,0;3.5245,3.1552,0;3.8654,4.0953,0;-.3065,.9518,0;2.8787,3.9212,0;1.3645,3.0439,0;.5008,1.5426,0;.8632,3.9092,0;-.3675,3.0413,0;4.169,-1.4064,0;.1813,-1.8325,0;-4.1996,-.7787,0;-4.0452,.7127,0;-2.989,-1.6634,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;3.0674,-2.8317,0;1.5715,-2.9926,0;2.7911,-.2461,0;-.2944,-.4041,0;1.5638,1.3845,0;1.7697,.7476,0;3.9579,2.9059,0;3.2038,2.7716,0;3.8652,4.5953,0;4.3579,4.0089,0;-.5571,1.3845,0;2.7073,4.3909,0;1.6152,2.6113,0;.3632,3.9084,0;1.1125,4.3426,0;

Duplicates DB08244_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08244_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08244_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08244_p0.sdf

Formula	C₂₁H₂₀F₂N₂O
MW	354.4
InChIKey	VCOUEHUEFUDZIS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	4.3072
PSA	46.33
MR	100.075
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.4707
PM7_Total_Energy_ev	-4446.51193
PM7_Electronic_Energy_ev	-33592.37305
PM7_Dipole_Debye	2.23111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.213
PM7_LUMO_Energy_ev	-1.04
PM7_COSMO_Area_square_ang	363.57
PM7_COSMO_Volue_cubic_ang	420.77
PM7_Electron_Affinity_ev	1.04
PM7_Ionization_Energy_ev	9.213
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-5.1265
PM7_Electronigativity_ev	5.1265
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	3.2155881867123455
OPENEYE_Name	(2~{S})-2-amino-2-cyclopropyl-1-[(2~{S})-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone
SMILES	c1ccc(cc1)C2C=C(CN2C(=O)C(C3CC3)N)c4cc(ccc4F)F
Canonical_SMILES	Fc1ccc(c(c1)C1=C[C@H](N(C1)C(=O)[C@H](C1CC1)N)c1ccccc1)F
InChI	1/C21H20F2N2O/c22-16-8-9-18(23)17(11-16)15-10-19(13-4-2-1-3-5-13)25(12-15)21(26)20(24)14-6-7-14/h1-5,8-11,14,19-20H,6-7,12,24H2
InChI_3D	1S/C21H20F2N2O/c22-16-8-9-18(23)17(11-16)15-10-19(13-4-2-1-3-5-13)25(12-15)21(26)20(24)14-6-7-14/h1-5,8-11,14,19-20H,6-7,12,24H2/t19-,20-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,17,18,6,7,13,8,16,10,20,14,11,9,12,19,21,15,25,26,23,22,24/E:(2,3)(4,5)(6,7)/rA:46cCCCCCCCCCCCCCCCCCCCCCNNOFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;;s9d13;;s14;;s17;s10s13;s17s18;s15s20;s15s16s19;s21;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s23;/rC:-3.7427,-.5756,0;-3.6405,.4192,0;-2.9357,-1.1663,0;-2.7219,.8275,0;-2.0172,-.758,0;2.7722,-2.4281,0;1.7727,-2.5349,0;2.5878,-.7029,0;1.5883,-.8097,0;-1.9056,.241,0;3.1747,-1.5126,0;1.1757,-1.7263,0;;1.0015,0,0;.4993,2.5426,0;1.3133,.9518,0;3.5245,3.1552,0;3.8654,4.0953,0;-.3065,.9518,0;2.8787,3.9212,0;1.3645,3.0439,0;.5008,1.5426,0;.8632,3.9092,0;-.3675,3.0413,0;4.169,-1.4064,0;.1813,-1.8325,0;-4.1996,-.7787,0;-4.0452,.7127,0;-2.989,-1.6634,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;3.0674,-2.8317,0;1.5715,-2.9926,0;2.7911,-.2461,0;-.2944,-.4041,0;1.5638,1.3845,0;1.7697,.7476,0;3.9579,2.9059,0;3.2038,2.7716,0;3.8652,4.5953,0;4.3579,4.0089,0;-.5571,1.3845,0;2.7073,4.3909,0;1.6152,2.6113,0;.3632,3.9084,0;1.1125,4.3426,0;
Duplicates	DB08244_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08244_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08244_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08244_p0.sdf