CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12875 (10639)

Formula C₂₅H₂₁F₃N₂O

MW 422.45

InChIKey ORDHXXHTBUZRCN-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.04

logP 6.6465

PSA 48.91

MR 117.527

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.54693

PM7_Total_Energy_ev -5418.40624

PM7_Electronic_Energy_ev -40182.46978

PM7_Dipole_Debye 3.94946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev -1.334

PM7_COSMO_Area_square_ang 427.79

PM7_COSMO_Volue_cubic_ang 490.8

PM7_Electron_Affinity_ev 1.334

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 7.693

PM7_Global_Hardness_ev 3.8465

PM7_Global_Softness_ev 0.2599766021058105

PM7_Chemical_Potential_ev -5.1805

PM7_Electronigativity_ev 5.1805

PM7_Back_Donation_Energy_ev -0.961625

PM7_Electrophilicity_ev 3.4885714610685037

OPENEYE_Name 2-[2-[2-[(~{E})-2-[4-(trifluoromethyl)phenyl]vinyl]-3~{H}-benzimidazol-5-yl]phenyl]propan-2-ol

SMILES c1ccc(c(c1)c2ccc3c(c2)[nH]c(n3)C=Cc4ccc(cc4)C(F)(F)F)C(C)(C)O

Canonical_SMILES CC(c1ccccc1c1ccc2c(c1)[nH]c(n2)/C=C/c1ccc(cc1)C(F)(F)F)(O)C

InChI 1/C25H21F3N2O/c1-24(2,31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-15,31H,1-2H3,(H,29,30)/f/h30H

InChI_3D 1S/C25H21F3N2O/c1-24(2,31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-15,31H,1-2H3,(H,29,30)/b14-9+

AuxInfo 1/1/N:22,23,1,2,3,7,5,6,20,4,8,9,10,21,11,14,12,15,13,16,17,18,19,24,25,29,30,31,26,27,28/E:(1,2)(7,8)(11,12)(26,27,28)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;;s4d11;d3s12;s5d6;s8d9;d7s13;s10;s11d17;;s14;s19w20;;;s16s22s23;s15;s17d19;s18s19;s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s22;s22;s22;s23;s23;s23;s27;s28;/rC:-2.3855,3.3791,0;-3.253,2.8817,0;-1.518,2.8816,0;;6.2832,2.2359,0;6.2833,.5009,0;-3.2531,1.8765,0;7.2884,2.236,0;7.2885,.501,0;.868,-.4979,0;.868,1.5137,0;0,1.0058,0;-1.5181,1.8764,0;5.7857,1.3684,0;7.7961,1.3685,0;-2.3856,1.3687,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;4.7857,1.3683,0;4.2858,.5023,0;-2.3857,-.6313,0;-1.3856,.3687,0;-2.3856,.3687,0;8.7961,1.3685,0;2.6938,-.3126,0;2.6938,1.3168,0;-3.3856,.3688,0;8.7961,2.3685,0;8.7962,.3685,0;9.7961,1.3686,0;-2.3855,3.8791,0;-3.6857,3.1323,0;-1.0854,3.1322,0;-.4327,-.2506,0;6.0325,2.6685,0;6.0327,.0682,0;-3.6868,1.6277,0;7.5371,2.6697,0;7.5372,.0672,0;.8677,-.9979,0;.868,2.0137,0;4.5357,1.8013,0;4.5358,.0693,0;-2.8857,-.6313,0;-1.8857,-.6313,0;-2.3857,-1.1313,0;-1.3857,-.1313,0;-.8856,.3687,0;-1.3856,.8687,0;2.8483,1.7923,0;-3.6357,-.0642,0;

Duplicates DB12875

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12875.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12875.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12875.sdf

Formula	C₂₅H₂₁F₃N₂O
MW	422.45
InChIKey	ORDHXXHTBUZRCN-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.04
logP	6.6465
PSA	48.91
MR	117.527
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.54693
PM7_Total_Energy_ev	-5418.40624
PM7_Electronic_Energy_ev	-40182.46978
PM7_Dipole_Debye	3.94946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	-1.334
PM7_COSMO_Area_square_ang	427.79
PM7_COSMO_Volue_cubic_ang	490.8
PM7_Electron_Affinity_ev	1.334
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	7.693
PM7_Global_Hardness_ev	3.8465
PM7_Global_Softness_ev	0.2599766021058105
PM7_Chemical_Potential_ev	-5.1805
PM7_Electronigativity_ev	5.1805
PM7_Back_Donation_Energy_ev	-0.961625
PM7_Electrophilicity_ev	3.4885714610685037
OPENEYE_Name	2-[2-[2-[(~{E})-2-[4-(trifluoromethyl)phenyl]vinyl]-3~{H}-benzimidazol-5-yl]phenyl]propan-2-ol
SMILES	c1ccc(c(c1)c2ccc3c(c2)[nH]c(n3)C=Cc4ccc(cc4)C(F)(F)F)C(C)(C)O
Canonical_SMILES	CC(c1ccccc1c1ccc2c(c1)[nH]c(n2)/C=C/c1ccc(cc1)C(F)(F)F)(O)C
InChI	1/C25H21F3N2O/c1-24(2,31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-15,31H,1-2H3,(H,29,30)/f/h30H
InChI_3D	1S/C25H21F3N2O/c1-24(2,31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-15,31H,1-2H3,(H,29,30)/b14-9+
AuxInfo	1/1/N:22,23,1,2,3,7,5,6,20,4,8,9,10,21,11,14,12,15,13,16,17,18,19,24,25,29,30,31,26,27,28/E:(1,2)(7,8)(11,12)(26,27,28)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;;s4d11;d3s12;s5d6;s8d9;d7s13;s10;s11d17;;s14;s19w20;;;s16s22s23;s15;s17d19;s18s19;s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s22;s22;s22;s23;s23;s23;s27;s28;/rC:-2.3855,3.3791,0;-3.253,2.8817,0;-1.518,2.8816,0;;6.2832,2.2359,0;6.2833,.5009,0;-3.2531,1.8765,0;7.2884,2.236,0;7.2885,.501,0;.868,-.4979,0;.868,1.5137,0;0,1.0058,0;-1.5181,1.8764,0;5.7857,1.3684,0;7.7961,1.3685,0;-2.3856,1.3687,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;4.7857,1.3683,0;4.2858,.5023,0;-2.3857,-.6313,0;-1.3856,.3687,0;-2.3856,.3687,0;8.7961,1.3685,0;2.6938,-.3126,0;2.6938,1.3168,0;-3.3856,.3688,0;8.7961,2.3685,0;8.7962,.3685,0;9.7961,1.3686,0;-2.3855,3.8791,0;-3.6857,3.1323,0;-1.0854,3.1322,0;-.4327,-.2506,0;6.0325,2.6685,0;6.0327,.0682,0;-3.6868,1.6277,0;7.5371,2.6697,0;7.5372,.0672,0;.8677,-.9979,0;.868,2.0137,0;4.5357,1.8013,0;4.5358,.0693,0;-2.8857,-.6313,0;-1.8857,-.6313,0;-2.3857,-1.1313,0;-1.3857,-.1313,0;-.8856,.3687,0;-1.3856,.8687,0;2.8483,1.7923,0;-3.6357,-.0642,0;
Duplicates	DB12875
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12875.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12875.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12875.sdf