CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12341_p0 (10097)

Formula C₂₆H₂₇FN₂O₂

MW 418.51

InChIKey ZHPMYDSXGRRERG-DFLUKEIKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.34

logP 6.309

PSA 55.56

MR 124.321

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.72302

PM7_Total_Energy_ev -4986.28216

PM7_Electronic_Energy_ev -44689.74564

PM7_Dipole_Debye 7.39164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.987

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 400.62

PM7_COSMO_Volue_cubic_ang 526.89

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 8.987

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -4.8395

PM7_Electronigativity_ev 4.8395

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 2.8234792344786017

OPENEYE_Name 4-[4-[[(1~{S},2~{S})-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluoro-benzamide

SMILES c1cc(c(cc1C(=O)N)F)Oc2ccc(cc2)CN3CCCC3c4cc(cc(c4)C)C

Canonical_SMILES Cc1cc(C)cc(c1)[C@@H]1CCCN1Cc1ccc(cc1)Oc1ccc(cc1F)C(=O)N

InChI 1/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/f/h28H2

InChI_3D 1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m0/s1

AuxInfo 1/1/N:24,25,20,21,2,3,1,5,6,4,22,10,8,9,7,26,14,15,13,11,12,16,18,23,17,19,31,28,27,29,30/E:(1,2)(5,6)(8,9)(13,14)(17,18)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;s1d7;d8s9;s2d3;s8d10;d9s10;s5d6;s4;s7d17;s11;;s20;s20;s12s21;s14;s15;s13;s22s23s26;s19;d19;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s28;s28;/rC:-2.1099,7.7938,0;-.3705,4.0388,0;1.3645,4.0414,0;-1.2431,7.2952,0;-.3721,5.044,0;1.3629,5.0466,0;-1.249,9.3003,0;2.3304,-.4511,0;3.0412,1.1317,0;4.0566,-.2752,0;-2.1173,8.7938,0;2.2261,.5435,0;.4977,3.5426,0;3.2415,-.8634,0;3.9606,.7254,0;.4947,5.553,0;-.3748,7.8017,0;-.3734,8.8068,0;-2.9863,9.2887,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.3414,-1.8584,0;4.7715,1.3106,0;.4993,2.5426,0;.5008,1.5426,0;-3.8493,8.7836,0;-2.9922,10.2887,0;.492,7.303,0;.4904,9.3107,0;-2.5418,7.5419,0;-.8028,3.7875,0;1.7975,3.7915,0;-1.2415,6.7952,0;-.8062,5.292,0;1.7963,5.296,0;-1.2527,9.8003,0;1.9249,-.7437,0;2.9891,1.629,0;4.5121,-.4813,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;3.8389,-1.8085,0;2.8439,-1.9084,0;3.3913,-2.3559,0;5.0641,.9051,0;4.4789,1.716,0;5.1769,1.6032,0;-.0007,2.5418,0;.9993,2.5434,0;-3.8463,8.2836,0;-4.2838,9.031,0;

Duplicates DB12341_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12341_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12341_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12341_p0.sdf

Formula	C₂₆H₂₇FN₂O₂
MW	418.51
InChIKey	ZHPMYDSXGRRERG-DFLUKEIKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.34
logP	6.309
PSA	55.56
MR	124.321
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.72302
PM7_Total_Energy_ev	-4986.28216
PM7_Electronic_Energy_ev	-44689.74564
PM7_Dipole_Debye	7.39164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.987
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	400.62
PM7_COSMO_Volue_cubic_ang	526.89
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	8.987
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-4.8395
PM7_Electronigativity_ev	4.8395
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	2.8234792344786017
OPENEYE_Name	4-[4-[[(1~{S},2~{S})-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluoro-benzamide
SMILES	c1cc(c(cc1C(=O)N)F)Oc2ccc(cc2)CN3CCCC3c4cc(cc(c4)C)C
Canonical_SMILES	Cc1cc(C)cc(c1)[C@@H]1CCCN1Cc1ccc(cc1)Oc1ccc(cc1F)C(=O)N
InChI	1/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/f/h28H2
InChI_3D	1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m0/s1
AuxInfo	1/1/N:24,25,20,21,2,3,1,5,6,4,22,10,8,9,7,26,14,15,13,11,12,16,18,23,17,19,31,28,27,29,30/E:(1,2)(5,6)(8,9)(13,14)(17,18)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;s1d7;d8s9;s2d3;s8d10;d9s10;s5d6;s4;s7d17;s11;;s20;s20;s12s21;s14;s15;s13;s22s23s26;s19;d19;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s28;s28;/rC:-2.1099,7.7938,0;-.3705,4.0388,0;1.3645,4.0414,0;-1.2431,7.2952,0;-.3721,5.044,0;1.3629,5.0466,0;-1.249,9.3003,0;2.3304,-.4511,0;3.0412,1.1317,0;4.0566,-.2752,0;-2.1173,8.7938,0;2.2261,.5435,0;.4977,3.5426,0;3.2415,-.8634,0;3.9606,.7254,0;.4947,5.553,0;-.3748,7.8017,0;-.3734,8.8068,0;-2.9863,9.2887,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.3414,-1.8584,0;4.7715,1.3106,0;.4993,2.5426,0;.5008,1.5426,0;-3.8493,8.7836,0;-2.9922,10.2887,0;.492,7.303,0;.4904,9.3107,0;-2.5418,7.5419,0;-.8028,3.7875,0;1.7975,3.7915,0;-1.2415,6.7952,0;-.8062,5.292,0;1.7963,5.296,0;-1.2527,9.8003,0;1.9249,-.7437,0;2.9891,1.629,0;4.5121,-.4813,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;3.8389,-1.8085,0;2.8439,-1.9084,0;3.3913,-2.3559,0;5.0641,.9051,0;4.4789,1.716,0;5.1769,1.6032,0;-.0007,2.5418,0;.9993,2.5434,0;-3.8463,8.2836,0;-4.2838,9.031,0;
Duplicates	DB12341_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12341_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12341_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12341_p0.sdf