CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01106_p7 (1296)

Formula C₂₆H₂₉FN₂O₂

MW 420.53

InChIKey ZCGOMHNNNFPNMX-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.72

logP 5.04618

PSA 65.53

MR 123.177

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.32474

PM7_Total_Energy_ev -5012.04121

PM7_Electronic_Energy_ev -44575.30205

PM7_Dipole_Debye 13.35411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.596

PM7_LUMO_Energy_ev -0.74

PM7_COSMO_Area_square_ang 418.93

PM7_COSMO_Volue_cubic_ang 522.92

PM7_Electron_Affinity_ev 0.74

PM7_Ionization_Energy_ev 8.596

PM7_Energy_Gap_ev 7.856

PM7_Global_Hardness_ev 3.928

PM7_Global_Softness_ev 0.2545824847250509

PM7_Chemical_Potential_ev -4.668

PM7_Electronigativity_ev 4.668

PM7_Back_Donation_Energy_ev -0.982

PM7_Electrophilicity_ev 2.773704684317719

OPENEYE_Name (1~{R},3~{S},4~{R})-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenyl-piperidin-1-ium-4-carboxylate

SMILES C(#N)C1(CCC(CC1)[NH+]2CCC(C(C2)C)(c3ccccc3)C(=O)[O-])c4ccc(cc4)F

Canonical_SMILES N#C[C@@]1(CC[C@@H](CC1)[N@@H+]1CC[C@]([C@@H](C1)C)(C(=O)O)c1ccccc1)c1ccc(cc1)F

InChI 1/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)/f/h29H

InChI_3D 1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)/p+1/t19-,23-,25-,26-/m1/s1

AuxInfo 1/1/N:26,2,3,4,5,6,7,8,9,10,15,16,17,18,19,20,21,1,22,11,12,13,23,14,24,25,31,27,28,29,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(30,31)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OO-FHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;d7;s8;s7d8;d5s6;s9d10;;;;s15;s16;;s19;;s21;s15s16;s1s11s17s18;s12s14s19s22;s22;t1;s20s21s23;d14;s14;s13;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s26;s26;s28;/rC:-2.2648,6.6942,0;-2.4144,-2.883,0;-2.76,-1.9446,0;-1.4299,-3.0585,0;-2.1146,-1.1739,0;-.7845,-2.2879,0;-.3555,7.6392,0;.9747,6.5253,0;.2899,8.4099,0;1.6201,7.2959,0;-.0098,6.7008,0;-1.1236,-1.3417,0;1.2809,8.2421,0;1.1236,-1.3417,0;-1.9965,3.8437,0;-.2615,3.8488,0;-1.9994,4.8489,0;-.2644,4.854,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.1275,3.3488,0;-1.1334,5.3592,0;;2.5912,.7997,0;-2.9114,7.4571,0;0,2.0104,0;.7807,-2.281,0;2.1086,-1.169,0;1.923,9.0088,0;-2.7354,-3.2663,0;-3.2526,-1.8589,0;-1.2591,-3.5285,0;-2.2875,-.7048,0;-.2922,-2.3757,0;-.8481,7.7248,0;1.1455,6.0553,0;.117,8.879,0;2.1123,7.2081,0;-2.1652,3.373,0;-2.4892,3.9286,0;.2308,3.9366,0;-.09,3.3791,0;-2.4914,4.7597,0;-2.1737,5.3176,0;-.0929,5.3237,0;.2281,4.7677,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.4474,2.9645,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;.3221,2.3928,0;

Duplicates DB01106_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01106_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01106_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01106_p7.sdf

Formula	C₂₆H₂₉FN₂O₂
MW	420.53
InChIKey	ZCGOMHNNNFPNMX-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.72
logP	5.04618
PSA	65.53
MR	123.177
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.32474
PM7_Total_Energy_ev	-5012.04121
PM7_Electronic_Energy_ev	-44575.30205
PM7_Dipole_Debye	13.35411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.596
PM7_LUMO_Energy_ev	-0.74
PM7_COSMO_Area_square_ang	418.93
PM7_COSMO_Volue_cubic_ang	522.92
PM7_Electron_Affinity_ev	0.74
PM7_Ionization_Energy_ev	8.596
PM7_Energy_Gap_ev	7.856
PM7_Global_Hardness_ev	3.928
PM7_Global_Softness_ev	0.2545824847250509
PM7_Chemical_Potential_ev	-4.668
PM7_Electronigativity_ev	4.668
PM7_Back_Donation_Energy_ev	-0.982
PM7_Electrophilicity_ev	2.773704684317719
OPENEYE_Name	(1~{R},3~{S},4~{R})-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenyl-piperidin-1-ium-4-carboxylate
SMILES	C(#N)C1(CCC(CC1)[NH+]2CCC(C(C2)C)(c3ccccc3)C(=O)[O-])c4ccc(cc4)F
Canonical_SMILES	N#C[C@@]1(CC[C@@H](CC1)[N@@H+]1CC[C@]([C@@H](C1)C)(C(=O)O)c1ccccc1)c1ccc(cc1)F
InChI	1/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)/f/h29H
InChI_3D	1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)/p+1/t19-,23-,25-,26-/m1/s1
AuxInfo	1/1/N:26,2,3,4,5,6,7,8,9,10,15,16,17,18,19,20,21,1,22,11,12,13,23,14,24,25,31,27,28,29,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(30,31)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OO-FHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;d7;s8;s7d8;d5s6;s9d10;;;;s15;s16;;s19;;s21;s15s16;s1s11s17s18;s12s14s19s22;s22;t1;s20s21s23;d14;s14;s13;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s26;s26;s28;/rC:-2.2648,6.6942,0;-2.4144,-2.883,0;-2.76,-1.9446,0;-1.4299,-3.0585,0;-2.1146,-1.1739,0;-.7845,-2.2879,0;-.3555,7.6392,0;.9747,6.5253,0;.2899,8.4099,0;1.6201,7.2959,0;-.0098,6.7008,0;-1.1236,-1.3417,0;1.2809,8.2421,0;1.1236,-1.3417,0;-1.9965,3.8437,0;-.2615,3.8488,0;-1.9994,4.8489,0;-.2644,4.854,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.1275,3.3488,0;-1.1334,5.3592,0;;2.5912,.7997,0;-2.9114,7.4571,0;0,2.0104,0;.7807,-2.281,0;2.1086,-1.169,0;1.923,9.0088,0;-2.7354,-3.2663,0;-3.2526,-1.8589,0;-1.2591,-3.5285,0;-2.2875,-.7048,0;-.2922,-2.3757,0;-.8481,7.7248,0;1.1455,6.0553,0;.117,8.879,0;2.1123,7.2081,0;-2.1652,3.373,0;-2.4892,3.9286,0;.2308,3.9366,0;-.09,3.3791,0;-2.4914,4.7597,0;-2.1737,5.3176,0;-.0929,5.3237,0;.2281,4.7677,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.4474,2.9645,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;.3221,2.3928,0;
Duplicates	DB01106_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01106_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01106_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01106_p7.sdf