CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08250_p0 (7826)

Formula C₂₁H₂₄F₂N₄O

MW 386.45

InChIKey OQMVLDZJPRSNOG-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.04

logP 4.2032

PSA 70.72

MR 111.956

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.73699

PM7_Total_Energy_ev -4873.71156

PM7_Electronic_Energy_ev -40129.68069

PM7_Dipole_Debye 4.09327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -1.152

PM7_COSMO_Area_square_ang 395.03

PM7_COSMO_Volue_cubic_ang 462.55

PM7_Electron_Affinity_ev 1.152

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 7.769

PM7_Global_Hardness_ev 3.8845

PM7_Global_Softness_ev 0.2574333891105676

PM7_Chemical_Potential_ev -5.0365

PM7_Electronigativity_ev 5.0365

PM7_Back_Donation_Energy_ev -0.971125

PM7_Electrophilicity_ev 3.2650704402110953

OPENEYE_Name (5~{S})-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-~{N}-ethyl-5-phenyl-4~{H}-pyrazole-1-carboxamide

SMILES c1ccc(cc1)C2(CC(=NN2C(=O)NCC)c3cc(ccc3F)F)CCCN

Canonical_SMILES NCCC[C@]1(CC(=NN1C(=O)NCC)c1cc(F)ccc1F)c1ccccc1

InChI 1/C21H24F2N4O/c1-2-25-20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(26-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13H,2,6,11-12,14,24H2,1H3,(H,25,28)/f/h25H

InChI_3D 1S/C21H24F2N4O/c1-2-25-20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(26-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13H,2,6,11-12,14,24H2,1H3,(H,25,28)/t21-/m0/s1

AuxInfo 1/1/N:17,20,1,2,3,19,4,5,6,7,18,21,8,15,10,11,9,12,13,14,16,27,28,24,25,22,23,26/E:(4,5)(7,8)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;s9;;s13;s10s15;;s16;s18;s17;s19;d13;s14s16s22;s21;s14s20;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s24;s25;/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;.4981,3.2926,0;;-.3065,.9518,0;1.3603,5.7939,0;-.8077,1.8171,0;-1.309,2.6824,0;1.3619,4.7939,0;-1.8102,3.5477,0;1.3133,.9518,0;.5008,1.5426,0;-2.3114,4.4131,0;1.3634,3.7939,0;-.3687,3.7913,0;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;.0518,-.4973,0;-.4893,-.1031,0;1.8603,5.7947,0;.8603,5.7932,0;1.3596,6.2939,0;-1.2404,1.5665,0;-.3751,2.0677,0;-1.7416,2.4318,0;-.8763,2.933,0;.8619,4.7932,0;1.8619,4.7947,0;-2.2429,3.2971,0;-1.3775,3.7984,0;-2.8114,4.4123,0;-2.062,4.8464,0;1.7968,3.5446,0;

Duplicates DB08250_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08250_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08250_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08250_p0.sdf

Formula	C₂₁H₂₄F₂N₄O
MW	386.45
InChIKey	OQMVLDZJPRSNOG-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.04
logP	4.2032
PSA	70.72
MR	111.956
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.73699
PM7_Total_Energy_ev	-4873.71156
PM7_Electronic_Energy_ev	-40129.68069
PM7_Dipole_Debye	4.09327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-1.152
PM7_COSMO_Area_square_ang	395.03
PM7_COSMO_Volue_cubic_ang	462.55
PM7_Electron_Affinity_ev	1.152
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	7.769
PM7_Global_Hardness_ev	3.8845
PM7_Global_Softness_ev	0.2574333891105676
PM7_Chemical_Potential_ev	-5.0365
PM7_Electronigativity_ev	5.0365
PM7_Back_Donation_Energy_ev	-0.971125
PM7_Electrophilicity_ev	3.2650704402110953
OPENEYE_Name	(5~{S})-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-~{N}-ethyl-5-phenyl-4~{H}-pyrazole-1-carboxamide
SMILES	c1ccc(cc1)C2(CC(=NN2C(=O)NCC)c3cc(ccc3F)F)CCCN
Canonical_SMILES	NCCC[C@]1(CC(=NN1C(=O)NCC)c1cc(F)ccc1F)c1ccccc1
InChI	1/C21H24F2N4O/c1-2-25-20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(26-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13H,2,6,11-12,14,24H2,1H3,(H,25,28)/f/h25H
InChI_3D	1S/C21H24F2N4O/c1-2-25-20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(26-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13H,2,6,11-12,14,24H2,1H3,(H,25,28)/t21-/m0/s1
AuxInfo	1/1/N:17,20,1,2,3,19,4,5,6,7,18,21,8,15,10,11,9,12,13,14,16,27,28,24,25,22,23,26/E:(4,5)(7,8)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;s9;;s13;s10s15;;s16;s18;s17;s19;d13;s14s16s22;s21;s14s20;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s24;s25;/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;.4981,3.2926,0;;-.3065,.9518,0;1.3603,5.7939,0;-.8077,1.8171,0;-1.309,2.6824,0;1.3619,4.7939,0;-1.8102,3.5477,0;1.3133,.9518,0;.5008,1.5426,0;-2.3114,4.4131,0;1.3634,3.7939,0;-.3687,3.7913,0;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;.0518,-.4973,0;-.4893,-.1031,0;1.8603,5.7947,0;.8603,5.7932,0;1.3596,6.2939,0;-1.2404,1.5665,0;-.3751,2.0677,0;-1.7416,2.4318,0;-.8763,2.933,0;.8619,4.7932,0;1.8619,4.7947,0;-2.2429,3.2971,0;-1.3775,3.7984,0;-2.8114,4.4123,0;-2.062,4.8464,0;1.7968,3.5446,0;
Duplicates	DB08250_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08250_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08250_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08250_p0.sdf