CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12517_p7 (10283)

Formula C₂₈H₃₇F₂N₂O₂

MW 471.61

InChIKey WHPJOAUPIZDJNX-OYWJGGMZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.45

logP 4.8709

PSA 44.98

MR 139.556

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.91603

PM7_Total_Energy_ev -5827.77569

PM7_Electronic_Energy_ev -56950.05536

PM7_Dipole_Debye 11.0611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.6

PM7_LUMO_Energy_ev -3.379

PM7_COSMO_Area_square_ang 456.02

PM7_COSMO_Volue_cubic_ang 592.46

PM7_Electron_Affinity_ev 3.379

PM7_Ionization_Energy_ev 11.6

PM7_Energy_Gap_ev 8.221

PM7_Global_Hardness_ev 4.1105

PM7_Global_Softness_ev 0.24327940639824838

PM7_Chemical_Potential_ev -7.4895

PM7_Electronigativity_ev 7.4895

PM7_Back_Donation_Energy_ev -1.027625

PM7_Electrophilicity_ev 6.823088462474152

OPENEYE_Name [(1~{S},3~{S},4~{R})-1-~{tert}-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-yl]-[(3~{S},5~{R})-4-hydroxy-3,5-dimethyl-4-phenyl-1-piperidyl]methanone

SMILES c1ccc(cc1)C2(C(CN(CC2C)C(=O)C3C[NH+](CC3c4ccc(cc4F)F)C(C)(C)C)C)O

Canonical_SMILES Fc1ccc(c(c1)F)[C@@H]1C[N@@H+](C[C@H]1C(=O)N1C[C@H](C)[C@@]([C@@H](C1)C)(O)c1ccccc1)C(C)(C)C

InChI 1/C28H36F2N2O2/c1-18-14-31(15-19(2)28(18,34)20-9-7-6-8-10-20)26(33)24-17-32(27(3,4)5)16-23(24)22-12-11-21(29)13-25(22)30/h6-13,18-19,23-24,34H,14-17H2,1-5H3/p+1/fC28H37F2N2O2/h32H/q+1

InChI_3D 1S/C28H36F2N2O2/c1-18-14-31(15-19(2)28(18,34)20-9-7-6-8-10-20)26(33)24-17-32(27(3,4)5)16-23(24)22-12-11-21(29)13-25(22)30/h6-13,18-19,23-24,34H,14-17H2,1-5H3/p+1/t18-,19+,23-,24+,28-/m0/s1

AuxInfo 1/1/N:23,24,25,26,27,1,2,3,4,5,7,6,8,16,17,14,15,20,21,9,11,10,18,19,12,13,28,22,33,34,29,30,31,32/E:(1,2)(3,4,5)(7,8)(9,10)(14,15)(18,19)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;;;;;;s10s14;s13s15s18;s16;s17;s9s20s21;s20;s21;;;;s25s26s27;s13s16s17;s14s15s28;d13;s22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s32;s30;/rC:-2.4144,-2.883,0;-2.76,-1.9446,0;-1.4299,-3.0585,0;-2.1146,-1.1739,0;-.7845,-2.2879,0;.0025,5.4126,0;-.7412,6.0812,0;.4151,7.3749,0;-1.1236,-1.3417,0;.9574,5.7268,0;-.5397,7.0607,0;1.1685,6.7095,0;0,3.0104,0;3.1242,4.0559,0;1.9222,2.9701,0;-.8675,1.5027,0;.8675,1.5027,0;2.2587,4.5567,0;1.5155,3.8854,0;-.8675,.4975,0;.8675,.4975,0;;-2.5912,.7997,0;2.5912,.7997,0;5.6571,2.7992,0;4.5615,1.9051,0;4.763,3.8949,0;4.6622,2.9,0;0,2.0104,0;2.9211,3.0763,0;-.866,3.5104,0;1.1236,-1.3417,0;-1.2863,7.726,0;2.1184,7.022,0;-2.7354,-3.2663,0;-3.2526,-1.8589,0;-1.2591,-3.5285,0;-2.2875,-.7048,0;-.2922,-2.3757,0;-.1004,4.9233,0;-1.2161,5.9249,0;.5158,7.8646,0;3.3271,4.5129,0;3.6002,3.9028,0;2.0264,2.4811,0;1.4466,2.8156,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.5527,4.9612,0;1.2213,4.2897,0;-1.0376,.0273,0;1.0376,.0273,0;-2.5049,1.2922,0;-2.6776,.3072,0;-3.0837,.8861,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;5.6068,2.3017,0;6.1546,2.7488,0;5.7075,3.2967,0;5.0589,1.8547,0;4.064,1.9554,0;4.5111,1.4076,0;4.2655,3.9453,0;5.2605,3.8445,0;4.8134,4.3923,0;1.6161,-1.2553,0;2.9224,2.5763,0;

Duplicates DB12517_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12517_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12517_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12517_p7.sdf

Formula	C₂₈H₃₇F₂N₂O₂
MW	471.61
InChIKey	WHPJOAUPIZDJNX-OYWJGGMZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.45
logP	4.8709
PSA	44.98
MR	139.556
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.91603
PM7_Total_Energy_ev	-5827.77569
PM7_Electronic_Energy_ev	-56950.05536
PM7_Dipole_Debye	11.0611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.6
PM7_LUMO_Energy_ev	-3.379
PM7_COSMO_Area_square_ang	456.02
PM7_COSMO_Volue_cubic_ang	592.46
PM7_Electron_Affinity_ev	3.379
PM7_Ionization_Energy_ev	11.6
PM7_Energy_Gap_ev	8.221
PM7_Global_Hardness_ev	4.1105
PM7_Global_Softness_ev	0.24327940639824838
PM7_Chemical_Potential_ev	-7.4895
PM7_Electronigativity_ev	7.4895
PM7_Back_Donation_Energy_ev	-1.027625
PM7_Electrophilicity_ev	6.823088462474152
OPENEYE_Name	[(1~{S},3~{S},4~{R})-1-~{tert}-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-yl]-[(3~{S},5~{R})-4-hydroxy-3,5-dimethyl-4-phenyl-1-piperidyl]methanone
SMILES	c1ccc(cc1)C2(C(CN(CC2C)C(=O)C3C[NH+](CC3c4ccc(cc4F)F)C(C)(C)C)C)O
Canonical_SMILES	Fc1ccc(c(c1)F)[C@@H]1C[N@@H+](C[C@H]1C(=O)N1C[C@H](C)[C@@]([C@@H](C1)C)(O)c1ccccc1)C(C)(C)C
InChI	1/C28H36F2N2O2/c1-18-14-31(15-19(2)28(18,34)20-9-7-6-8-10-20)26(33)24-17-32(27(3,4)5)16-23(24)22-12-11-21(29)13-25(22)30/h6-13,18-19,23-24,34H,14-17H2,1-5H3/p+1/fC28H37F2N2O2/h32H/q+1
InChI_3D	1S/C28H36F2N2O2/c1-18-14-31(15-19(2)28(18,34)20-9-7-6-8-10-20)26(33)24-17-32(27(3,4)5)16-23(24)22-12-11-21(29)13-25(22)30/h6-13,18-19,23-24,34H,14-17H2,1-5H3/p+1/t18-,19+,23-,24+,28-/m0/s1
AuxInfo	1/1/N:23,24,25,26,27,1,2,3,4,5,7,6,8,16,17,14,15,20,21,9,11,10,18,19,12,13,28,22,33,34,29,30,31,32/E:(1,2)(3,4,5)(7,8)(9,10)(14,15)(18,19)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;;;;;;s10s14;s13s15s18;s16;s17;s9s20s21;s20;s21;;;;s25s26s27;s13s16s17;s14s15s28;d13;s22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s32;s30;/rC:-2.4144,-2.883,0;-2.76,-1.9446,0;-1.4299,-3.0585,0;-2.1146,-1.1739,0;-.7845,-2.2879,0;.0025,5.4126,0;-.7412,6.0812,0;.4151,7.3749,0;-1.1236,-1.3417,0;.9574,5.7268,0;-.5397,7.0607,0;1.1685,6.7095,0;0,3.0104,0;3.1242,4.0559,0;1.9222,2.9701,0;-.8675,1.5027,0;.8675,1.5027,0;2.2587,4.5567,0;1.5155,3.8854,0;-.8675,.4975,0;.8675,.4975,0;;-2.5912,.7997,0;2.5912,.7997,0;5.6571,2.7992,0;4.5615,1.9051,0;4.763,3.8949,0;4.6622,2.9,0;0,2.0104,0;2.9211,3.0763,0;-.866,3.5104,0;1.1236,-1.3417,0;-1.2863,7.726,0;2.1184,7.022,0;-2.7354,-3.2663,0;-3.2526,-1.8589,0;-1.2591,-3.5285,0;-2.2875,-.7048,0;-.2922,-2.3757,0;-.1004,4.9233,0;-1.2161,5.9249,0;.5158,7.8646,0;3.3271,4.5129,0;3.6002,3.9028,0;2.0264,2.4811,0;1.4466,2.8156,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.5527,4.9612,0;1.2213,4.2897,0;-1.0376,.0273,0;1.0376,.0273,0;-2.5049,1.2922,0;-2.6776,.3072,0;-3.0837,.8861,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;5.6068,2.3017,0;6.1546,2.7488,0;5.7075,3.2967,0;5.0589,1.8547,0;4.064,1.9554,0;4.5111,1.4076,0;4.2655,3.9453,0;5.2605,3.8445,0;4.8134,4.3923,0;1.6161,-1.2553,0;2.9224,2.5763,0;
Duplicates	DB12517_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12517_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12517_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12517_p7.sdf