CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189498_p0 (103704)

Formula C₁₈H₂₄FN₃

MW 301.41

InChIKey KMIYUCGSZHWGDV-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.0095

PSA 31.92

MR 91.6707

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.65683

PM7_Total_Energy_ev -3558.99375

PM7_Electronic_Energy_ev -26394.26456

PM7_Dipole_Debye 2.12449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.887

PM7_LUMO_Energy_ev -0.576

PM7_COSMO_Area_square_ang 338.52

PM7_COSMO_Volue_cubic_ang 379.75

PM7_Electron_Affinity_ev 0.576

PM7_Ionization_Energy_ev 8.887

PM7_Energy_Gap_ev 8.311

PM7_Global_Hardness_ev 4.1555

PM7_Global_Softness_ev 0.24064492840813378

PM7_Chemical_Potential_ev -4.7315

PM7_Electronigativity_ev 4.7315

PM7_Back_Donation_Energy_ev -1.038875

PM7_Electrophilicity_ev 2.6936701058837684

OPENEYE_Name 2-[(1~{S},3~{S})-1-(cyclohexylmethyl)pyrrolidin-3-yl]-6-fluoro-1~{H}-benzimidazole

SMILES c1cc(cc2c1nc([nH]2)C3CCN(C3)CC4CCCCC4)F

Canonical_SMILES Fc1ccc2c(c1)[nH]c(n2)[C@H]1CCN(C1)CC1CCCCC1

InChI 1/C18H24FN3/c19-15-6-7-16-17(10-15)21-18(20-16)14-8-9-22(12-14)11-13-4-2-1-3-5-13/h6-7,10,13-14H,1-5,8-9,11-12H2,(H,20,21)/f/h21H

InChI_3D 1S/C18H24FN3/c19-15-6-7-16-17(10-15)21-18(20-16)14-8-9-22(12-14)11-13-4-2-1-3-5-13/h6-7,10,13-14H,1-5,8-9,11-12H2,(H,20,21)/t14-/m0/s1

AuxInfo 1/1/N:8,9,10,11,12,2,1,13,14,3,18,15,17,16,6,4,5,7,22,19,20,21/E:(2,3)(4,5)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNNNFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s8;s8;s9;s10;;s13;;s7s13s15;s11s12;s17;s4d7;s5s7;s14s15s18;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s20;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5022,0;5.4873,-5.3654,0;4.9539,-4.5196,0;6.4868,-5.3322,0;5.4247,-3.6314,0;6.9576,-4.4441,0;6.0151,.7122,0;6.5142,-.1543,0;4.9304,-.4937,0;5.0358,.5023,0;6.429,-3.5892,0;6.0597,-1.8786,0;2.6938,-.3126,0;2.6938,1.3168,0;5.8486,-.9011,0;-.8675,1.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;5.5914,-5.8545,0;5.0242,-5.5538,0;4.5834,-4.8553,0;4.5592,-4.2126,0;6.9624,-5.4866,0;6.4169,-5.8273,0;4.9487,-3.4785,0;5.4917,-3.136,0;7.3301,-4.1105,0;7.3514,-4.7522,0;5.8602,1.1876,0;6.4719,.9155,0;6.9184,.14,0;6.8499,-.5248,0;4.7761,-.9693,0;4.4413,-.3897,0;4.9831,.9995,0;6.8927,-3.4022,0;5.5709,-1.9841,0;6.5484,-1.7731,0;2.8483,1.7923,0;

Duplicates ChEBI189498_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189498_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189498_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189498_p0.sdf

Formula	C₁₈H₂₄FN₃
MW	301.41
InChIKey	KMIYUCGSZHWGDV-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.0095
PSA	31.92
MR	91.6707
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.65683
PM7_Total_Energy_ev	-3558.99375
PM7_Electronic_Energy_ev	-26394.26456
PM7_Dipole_Debye	2.12449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.887
PM7_LUMO_Energy_ev	-0.576
PM7_COSMO_Area_square_ang	338.52
PM7_COSMO_Volue_cubic_ang	379.75
PM7_Electron_Affinity_ev	0.576
PM7_Ionization_Energy_ev	8.887
PM7_Energy_Gap_ev	8.311
PM7_Global_Hardness_ev	4.1555
PM7_Global_Softness_ev	0.24064492840813378
PM7_Chemical_Potential_ev	-4.7315
PM7_Electronigativity_ev	4.7315
PM7_Back_Donation_Energy_ev	-1.038875
PM7_Electrophilicity_ev	2.6936701058837684
OPENEYE_Name	2-[(1~{S},3~{S})-1-(cyclohexylmethyl)pyrrolidin-3-yl]-6-fluoro-1~{H}-benzimidazole
SMILES	c1cc(cc2c1nc([nH]2)C3CCN(C3)CC4CCCCC4)F
Canonical_SMILES	Fc1ccc2c(c1)[nH]c(n2)[C@H]1CCN(C1)CC1CCCCC1
InChI	1/C18H24FN3/c19-15-6-7-16-17(10-15)21-18(20-16)14-8-9-22(12-14)11-13-4-2-1-3-5-13/h6-7,10,13-14H,1-5,8-9,11-12H2,(H,20,21)/f/h21H
InChI_3D	1S/C18H24FN3/c19-15-6-7-16-17(10-15)21-18(20-16)14-8-9-22(12-14)11-13-4-2-1-3-5-13/h6-7,10,13-14H,1-5,8-9,11-12H2,(H,20,21)/t14-/m0/s1
AuxInfo	1/1/N:8,9,10,11,12,2,1,13,14,3,18,15,17,16,6,4,5,7,22,19,20,21/E:(2,3)(4,5)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNNNFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s8;s8;s9;s10;;s13;;s7s13s15;s11s12;s17;s4d7;s5s7;s14s15s18;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s20;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5022,0;5.4873,-5.3654,0;4.9539,-4.5196,0;6.4868,-5.3322,0;5.4247,-3.6314,0;6.9576,-4.4441,0;6.0151,.7122,0;6.5142,-.1543,0;4.9304,-.4937,0;5.0358,.5023,0;6.429,-3.5892,0;6.0597,-1.8786,0;2.6938,-.3126,0;2.6938,1.3168,0;5.8486,-.9011,0;-.8675,1.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;5.5914,-5.8545,0;5.0242,-5.5538,0;4.5834,-4.8553,0;4.5592,-4.2126,0;6.9624,-5.4866,0;6.4169,-5.8273,0;4.9487,-3.4785,0;5.4917,-3.136,0;7.3301,-4.1105,0;7.3514,-4.7522,0;5.8602,1.1876,0;6.4719,.9155,0;6.9184,.14,0;6.8499,-.5248,0;4.7761,-.9693,0;4.4413,-.3897,0;4.9831,.9995,0;6.8927,-3.4022,0;5.5709,-1.9841,0;6.5484,-1.7731,0;2.8483,1.7923,0;
Duplicates	ChEBI189498_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189498_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189498_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189498_p0.sdf