CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192574_p0 (106130)

Formula C₁₉H₂₀FN₃

MW 309.39

InChIKey JWPGYGJQCVOMJR-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 46

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 3.91

logP 3.9378

PSA 31.92

MR 94.3957

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.95901

PM7_Total_Energy_ev -3627.07407

PM7_Electronic_Energy_ev -26326.72553

PM7_Dipole_Debye 2.3063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -0.607

PM7_COSMO_Area_square_ang 337.29

PM7_COSMO_Volue_cubic_ang 381.33

PM7_Electron_Affinity_ev 0.607

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 8.352

PM7_Global_Hardness_ev 4.176

PM7_Global_Softness_ev 0.23946360153256704

PM7_Chemical_Potential_ev -4.783

PM7_Electronigativity_ev 4.783

PM7_Back_Donation_Energy_ev -1.044

PM7_Electrophilicity_ev 2.7391150622605362

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

SMILES c1ccc(c(c1)C)CN2CCC(C2)c3nc4ccc(cc4[nH]3)F

Canonical_SMILES Fc1ccc2c(c1)[nH]c(n2)[C@H]1CCN(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)/f/h22H

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)/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:43cCCCCCCCCCCCCCCCCCCCNNNFHHHHHHHHHHHHHHHHHHHH/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;/rC:10.5046,-.5863,0;10.1026,.3294,0;9.9173,-1.3957,0;9.1031,.4367,0;.868,-.4979,0;;.868,1.5137,0;8.9178,-1.2883,0;8.5057,-.3716,0;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;8.3306,-2.0978,0;7.5114,-.2648,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5171,-.158,0;-.8675,1.5033,0;11.0017,-.6397,0;10.398,.7328,0;10.1203,-1.8526,0;8.9021,.8946,0;.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;7.9259,-1.8041,0;8.7353,-2.3914,0;8.037,-2.5025,0;7.5648,.2323,0;7.458,-.7619,0;2.8483,1.7923,0;

Duplicates ChEBI192574_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192574_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192574_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192574_p0.sdf

Formula	C₁₉H₂₀FN₃
MW	309.39
InChIKey	JWPGYGJQCVOMJR-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	46
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	3.91
logP	3.9378
PSA	31.92
MR	94.3957
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.95901
PM7_Total_Energy_ev	-3627.07407
PM7_Electronic_Energy_ev	-26326.72553
PM7_Dipole_Debye	2.3063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-0.607
PM7_COSMO_Area_square_ang	337.29
PM7_COSMO_Volue_cubic_ang	381.33
PM7_Electron_Affinity_ev	0.607
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	8.352
PM7_Global_Hardness_ev	4.176
PM7_Global_Softness_ev	0.23946360153256704
PM7_Chemical_Potential_ev	-4.783
PM7_Electronigativity_ev	4.783
PM7_Back_Donation_Energy_ev	-1.044
PM7_Electrophilicity_ev	2.7391150622605362
OPENEYE_Name	6-fluoro-2-[(1~{R},3~{S})-1-(o-tolylmethyl)pyrrolidin-3-yl]-1~{H}-benzimidazole
SMILES	c1ccc(c(c1)C)CN2CCC(C2)c3nc4ccc(cc4[nH]3)F
Canonical_SMILES	Fc1ccc2c(c1)[nH]c(n2)[C@H]1CCN(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)/f/h22H
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)/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:43cCCCCCCCCCCCCCCCCCCCNNNFHHHHHHHHHHHHHHHHHHHH/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;/rC:10.5046,-.5863,0;10.1026,.3294,0;9.9173,-1.3957,0;9.1031,.4367,0;.868,-.4979,0;;.868,1.5137,0;8.9178,-1.2883,0;8.5057,-.3716,0;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;8.3306,-2.0978,0;7.5114,-.2648,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5171,-.158,0;-.8675,1.5033,0;11.0017,-.6397,0;10.398,.7328,0;10.1203,-1.8526,0;8.9021,.8946,0;.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;7.9259,-1.8041,0;8.7353,-2.3914,0;8.037,-2.5025,0;7.5648,.2323,0;7.458,-.7619,0;2.8483,1.7923,0;
Duplicates	ChEBI192574_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192574_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192574_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192574_p0.sdf