CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189498_p7 (103705)

Formula C₁₈H₂₅FN₃

MW 302.42

InChIKey KMIYUCGSZHWGDV-XOVNYQOBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.2237

PSA 33.12

MR 92.6334

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.69987

PM7_Total_Energy_ev -3566.54043

PM7_Electronic_Energy_ev -27460.058

PM7_Dipole_Debye 10.47438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.96

PM7_LUMO_Energy_ev -3.388

PM7_COSMO_Area_square_ang 331.43

PM7_COSMO_Volue_cubic_ang 375.52

PM7_Electron_Affinity_ev 3.388

PM7_Ionization_Energy_ev 11.96

PM7_Energy_Gap_ev 8.572

PM7_Global_Hardness_ev 4.286

PM7_Global_Softness_ev 0.2333177788147457

PM7_Chemical_Potential_ev -7.674

PM7_Electronigativity_ev 7.674

PM7_Back_Donation_Energy_ev -1.0715

PM7_Electrophilicity_ev 6.870074195053663

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

SMILES c1cc(cc2c1nc([nH]2)C3CC[NH+](C3)CC4CCCCC4)F

Canonical_SMILES Fc1ccc2c(c1)[nH]c(n2)[C@H]1CC[N@H+](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)/p+1/fC18H25FN3/h21-22H/q+1

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)/p+1/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:47cCCCCCCCCCCCCCCCCCCNNN+FHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;9.1781,-4.8973,0;8.2155,-4.6262,0;9.8981,-4.2033,0;7.9705,-3.6513,0;9.6531,-3.2285,0;6.0151,.7122,0;6.5142,-.1543,0;4.9304,-.4937,0;5.0358,.5023,0;8.6881,-2.9475,0;7.2683,-1.9243,0;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;9.5828,-5.1908,0;8.9601,-5.3473,0;8.1651,-5.1237,0;7.7168,-4.6625,0;10.3547,-3.9996,0;10.1777,-4.6179,0;7.5145,-3.8565,0;7.6885,-3.2384,0;9.7064,-2.7313,0;10.1519,-3.1936,0;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;8.9073,-2.4981,0;6.976,-2.33,0;7.5607,-1.5187,0;2.8483,1.7923,0;5.5997,-1.3348,0;

Duplicates ChEBI189498_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189498_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189498_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189498_p7.sdf

Formula	C₁₈H₂₅FN₃
MW	302.42
InChIKey	KMIYUCGSZHWGDV-XOVNYQOBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.2237
PSA	33.12
MR	92.6334
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.69987
PM7_Total_Energy_ev	-3566.54043
PM7_Electronic_Energy_ev	-27460.058
PM7_Dipole_Debye	10.47438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.96
PM7_LUMO_Energy_ev	-3.388
PM7_COSMO_Area_square_ang	331.43
PM7_COSMO_Volue_cubic_ang	375.52
PM7_Electron_Affinity_ev	3.388
PM7_Ionization_Energy_ev	11.96
PM7_Energy_Gap_ev	8.572
PM7_Global_Hardness_ev	4.286
PM7_Global_Softness_ev	0.2333177788147457
PM7_Chemical_Potential_ev	-7.674
PM7_Electronigativity_ev	7.674
PM7_Back_Donation_Energy_ev	-1.0715
PM7_Electrophilicity_ev	6.870074195053663
OPENEYE_Name	2-[(1~{S},3~{S})-1-(cyclohexylmethyl)pyrrolidin-1-ium-3-yl]-6-fluoro-1~{H}-benzimidazole
SMILES	c1cc(cc2c1nc([nH]2)C3CC[NH+](C3)CC4CCCCC4)F
Canonical_SMILES	Fc1ccc2c(c1)[nH]c(n2)[C@H]1CC[N@H+](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)/p+1/fC18H25FN3/h21-22H/q+1
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)/p+1/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:47cCCCCCCCCCCCCCCCCCCNNN+FHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;9.1781,-4.8973,0;8.2155,-4.6262,0;9.8981,-4.2033,0;7.9705,-3.6513,0;9.6531,-3.2285,0;6.0151,.7122,0;6.5142,-.1543,0;4.9304,-.4937,0;5.0358,.5023,0;8.6881,-2.9475,0;7.2683,-1.9243,0;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;9.5828,-5.1908,0;8.9601,-5.3473,0;8.1651,-5.1237,0;7.7168,-4.6625,0;10.3547,-3.9996,0;10.1777,-4.6179,0;7.5145,-3.8565,0;7.6885,-3.2384,0;9.7064,-2.7313,0;10.1519,-3.1936,0;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;8.9073,-2.4981,0;6.976,-2.33,0;7.5607,-1.5187,0;2.8483,1.7923,0;5.5997,-1.3348,0;
Duplicates	ChEBI189498_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189498_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189498_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189498_p7.sdf