CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192574_p7 (106131)

Formula C₁₉H₂₁FN₃

MW 310.39

InChIKey JWPGYGJQCVOMJR-MICPWLDYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 47

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 3.91

logP 4.152

PSA 33.12

MR 95.3584

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.97453

PM7_Total_Energy_ev -3634.62801

PM7_Electronic_Energy_ev -27556.25949

PM7_Dipole_Debye 10.54161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.954

PM7_LUMO_Energy_ev -3.641

PM7_COSMO_Area_square_ang 332.16

PM7_COSMO_Volue_cubic_ang 382.91

PM7_Electron_Affinity_ev 3.641

PM7_Ionization_Energy_ev 11.954

PM7_Energy_Gap_ev 8.313

PM7_Global_Hardness_ev 4.1565

PM7_Global_Softness_ev 0.24058703235895584

PM7_Chemical_Potential_ev -7.7975

PM7_Electronigativity_ev 7.7975

PM7_Back_Donation_Energy_ev -1.039125

PM7_Electrophilicity_ev 7.313966829062913

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

SMILES c1ccc(c(c1)C)C[NH+]2CCC(C2)c3nc4ccc(cc4[nH]3)F

Canonical_SMILES Fc1ccc2c(c1)[nH]c(n2)[C@H]1CC[N@H+](C1)Cc1ccccc1C

InChI 1/C19H20FN3/c1-13-4-2-3-5-14(13)11-23-9-8-15(12-23)19-21-17-7-6-16(20)10-18(17)22-19/h2-7,10,15H,8-9,11-12H2,1H3,(H,21,22)/p+1/fC19H21FN3/h22-23H/q+1

InChI_3D 1S/C19H20FN3/c1-13-4-2-3-5-14(13)11-23-9-8-15(12-23)19-21-17-7-6-16(20)10-18(17)22-19/h2-7,10,15H,8-9,11-12H2,1H3,(H,21,22)/p+1/t15-/m0/s1

AuxInfo 1/1/N:18,1,2,3,4,6,5,14,15,7,19,16,8,9,17,12,10,11,13,23,20,21,22/F:m/rA:44cCCCCCCCCCCCCCCCCCCCNNN+FHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s7d10;s6d7;;;s14;;s13s14s16;s8;s9;s10d13;s11s13;s15s16s19;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s21;s22;/rC:9.6921,-3.7049,0;8.7139,-3.9128,0;10.0067,-2.7557,0;8.0435,-3.1639,0;.868,-.4979,0;;.868,1.5137,0;9.3362,-2.0067,0;8.3513,-2.207,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5022,0;4.9304,-.4936,0;5.8446,-.8986,0;6.0151,.7122,0;5.0358,.5023,0;9.6508,-1.0575,0;7.6843,-1.4619,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5171,-.158,0;-.8675,1.5033,0;10.0256,-4.0775,0;8.5587,-4.3881,0;10.4962,-2.6538,0;7.5544,-3.2679,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.4413,-.3897,0;4.7763,-.9693,0;5.5946,-1.3316,0;6.2485,-1.1934,0;6.4718,.9157,0;5.8602,1.1875,0;4.9831,.9995,0;9.1762,-.9002,0;10.1255,-1.2148,0;9.8081,-.5829,0;8.0568,-1.1284,0;7.3118,-1.7954,0;2.8483,1.7923,0;6.9221,.1352,0;

Duplicates ChEBI192574_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192574_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192574_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192574_p7.sdf

Formula	C₁₉H₂₁FN₃
MW	310.39
InChIKey	JWPGYGJQCVOMJR-MICPWLDYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	47
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	3.91
logP	4.152
PSA	33.12
MR	95.3584
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.97453
PM7_Total_Energy_ev	-3634.62801
PM7_Electronic_Energy_ev	-27556.25949
PM7_Dipole_Debye	10.54161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.954
PM7_LUMO_Energy_ev	-3.641
PM7_COSMO_Area_square_ang	332.16
PM7_COSMO_Volue_cubic_ang	382.91
PM7_Electron_Affinity_ev	3.641
PM7_Ionization_Energy_ev	11.954
PM7_Energy_Gap_ev	8.313
PM7_Global_Hardness_ev	4.1565
PM7_Global_Softness_ev	0.24058703235895584
PM7_Chemical_Potential_ev	-7.7975
PM7_Electronigativity_ev	7.7975
PM7_Back_Donation_Energy_ev	-1.039125
PM7_Electrophilicity_ev	7.313966829062913
OPENEYE_Name	6-fluoro-2-[(1~{R},3~{S})-1-(o-tolylmethyl)pyrrolidin-1-ium-3-yl]-1~{H}-benzimidazole
SMILES	c1ccc(c(c1)C)C[NH+]2CCC(C2)c3nc4ccc(cc4[nH]3)F
Canonical_SMILES	Fc1ccc2c(c1)[nH]c(n2)[C@H]1CC[N@H+](C1)Cc1ccccc1C
InChI	1/C19H20FN3/c1-13-4-2-3-5-14(13)11-23-9-8-15(12-23)19-21-17-7-6-16(20)10-18(17)22-19/h2-7,10,15H,8-9,11-12H2,1H3,(H,21,22)/p+1/fC19H21FN3/h22-23H/q+1
InChI_3D	1S/C19H20FN3/c1-13-4-2-3-5-14(13)11-23-9-8-15(12-23)19-21-17-7-6-16(20)10-18(17)22-19/h2-7,10,15H,8-9,11-12H2,1H3,(H,21,22)/p+1/t15-/m0/s1
AuxInfo	1/1/N:18,1,2,3,4,6,5,14,15,7,19,16,8,9,17,12,10,11,13,23,20,21,22/F:m/rA:44cCCCCCCCCCCCCCCCCCCCNNN+FHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s7d10;s6d7;;;s14;;s13s14s16;s8;s9;s10d13;s11s13;s15s16s19;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s21;s22;/rC:9.6921,-3.7049,0;8.7139,-3.9128,0;10.0067,-2.7557,0;8.0435,-3.1639,0;.868,-.4979,0;;.868,1.5137,0;9.3362,-2.0067,0;8.3513,-2.207,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5022,0;4.9304,-.4936,0;5.8446,-.8986,0;6.0151,.7122,0;5.0358,.5023,0;9.6508,-1.0575,0;7.6843,-1.4619,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5171,-.158,0;-.8675,1.5033,0;10.0256,-4.0775,0;8.5587,-4.3881,0;10.4962,-2.6538,0;7.5544,-3.2679,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.4413,-.3897,0;4.7763,-.9693,0;5.5946,-1.3316,0;6.2485,-1.1934,0;6.4718,.9157,0;5.8602,1.1875,0;4.9831,.9995,0;9.1762,-.9002,0;10.1255,-1.2148,0;9.8081,-.5829,0;8.0568,-1.1284,0;7.3118,-1.7954,0;2.8483,1.7923,0;6.9221,.1352,0;
Duplicates	ChEBI192574_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192574_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192574_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192574_p7.sdf