CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13791_p0 (11583)

Formula C₂₈H₂₇ClF₅NO

MW 523.98

InChIKey MDLAAYDRRZXJIF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 7.95

logP 7.4706

PSA 23.47

MR 134.508

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.49725

PM7_Total_Energy_ev -6880.78564

PM7_Electronic_Energy_ev -56858.59979

PM7_Dipole_Debye 6.21838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.218

PM7_LUMO_Energy_ev -1.012

PM7_COSMO_Area_square_ang 492.29

PM7_COSMO_Volue_cubic_ang 600.64

PM7_Electron_Affinity_ev 1.012

PM7_Ionization_Energy_ev 9.218

PM7_Energy_Gap_ev 8.206

PM7_Global_Hardness_ev 4.103

PM7_Global_Softness_ev 0.24372410431391664

PM7_Chemical_Potential_ev -5.115

PM7_Electronigativity_ev 5.115

PM7_Back_Donation_Energy_ev -1.02575

PM7_Electrophilicity_ev 3.1883042895442357

OPENEYE_Name 1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol

SMILES c1cc(c(cc1C2(CCN(CC2)CCCC(c3ccc(cc3)F)c4ccc(cc4)F)O)C(F)(F)F)Cl

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCC(CC1)(O)c1ccc(c(c1)C(F)(F)F)Cl

InChI 1/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2

InChI_3D 1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2

AuxInfo 1/0/N:24,25,2,3,4,5,1,6,7,8,9,10,19,20,26,21,22,11,13,14,12,16,17,27,15,18,23,28,36,31,32,33,34,35,29,30/E:(3,4,5,6)(8,9,10,11)(13,14)(16,17)(19,20)(22,23)(30,31)(32,33,34)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOFFFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;d1;;s1d11;s2d3;s4d5;s11;s6d7;s8d9;s10d15;;;s19;s20;s12s19s20;;s24;s24;s13s14s25;s15;s21s22s26;s23;s16;s17;s28;s28;s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s25;s26;s26;s27;s30;/rC:2.1081,-1.1661,0;2.2475,6.8779,0;2.2475,5.1429,0;-2.2475,5.1429,0;-2.2475,6.8779,0;3.2527,6.8779,0;3.2527,5.1429,0;-3.2527,5.1429,0;-3.2527,6.8779,0;2.7535,-1.9368,0;.7779,-2.2801,0;1.1236,-1.3417,0;1.75,6.0104,0;-1.75,6.0104,0;1.4233,-3.0507,0;3.7604,6.0104,0;-3.7604,6.0104,0;2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,4.0104,0;0,5.0104,0;0,3.0104,0;0,6.0104,0;1.0776,-3.9891,0;0,2.0104,0;-1.1236,-1.3417,0;4.7604,6.0104,0;-4.7604,6.0104,0;2.0159,-4.3348,0;.1393,-3.6434,0;.7319,-4.9274,0;3.0564,-3.6496,0;2.2789,-.6962,0;1.9969,7.3105,0;1.9969,4.7102,0;-1.9969,4.7102,0;-1.9969,7.3105,0;3.5014,7.3116,0;3.5014,4.7092,0;-3.5014,4.7092,0;-3.5014,7.3116,0;3.2457,-1.849,0;.2853,-2.3657,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,4.0104,0;-.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,3.0104,0;-.5,3.0104,0;0,6.5104,0;-1.6161,-1.2553,0;

Duplicates DB13791_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13791_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13791_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13791_p0.sdf

Formula	C₂₈H₂₇ClF₅NO
MW	523.98
InChIKey	MDLAAYDRRZXJIF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	7.95
logP	7.4706
PSA	23.47
MR	134.508
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.49725
PM7_Total_Energy_ev	-6880.78564
PM7_Electronic_Energy_ev	-56858.59979
PM7_Dipole_Debye	6.21838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.218
PM7_LUMO_Energy_ev	-1.012
PM7_COSMO_Area_square_ang	492.29
PM7_COSMO_Volue_cubic_ang	600.64
PM7_Electron_Affinity_ev	1.012
PM7_Ionization_Energy_ev	9.218
PM7_Energy_Gap_ev	8.206
PM7_Global_Hardness_ev	4.103
PM7_Global_Softness_ev	0.24372410431391664
PM7_Chemical_Potential_ev	-5.115
PM7_Electronigativity_ev	5.115
PM7_Back_Donation_Energy_ev	-1.02575
PM7_Electrophilicity_ev	3.1883042895442357
OPENEYE_Name	1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILES	c1cc(c(cc1C2(CCN(CC2)CCCC(c3ccc(cc3)F)c4ccc(cc4)F)O)C(F)(F)F)Cl
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCC(CC1)(O)c1ccc(c(c1)C(F)(F)F)Cl
InChI	1/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2
InChI_3D	1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2
AuxInfo	1/0/N:24,25,2,3,4,5,1,6,7,8,9,10,19,20,26,21,22,11,13,14,12,16,17,27,15,18,23,28,36,31,32,33,34,35,29,30/E:(3,4,5,6)(8,9,10,11)(13,14)(16,17)(19,20)(22,23)(30,31)(32,33,34)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOFFFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;d1;;s1d11;s2d3;s4d5;s11;s6d7;s8d9;s10d15;;;s19;s20;s12s19s20;;s24;s24;s13s14s25;s15;s21s22s26;s23;s16;s17;s28;s28;s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s25;s26;s26;s27;s30;/rC:2.1081,-1.1661,0;2.2475,6.8779,0;2.2475,5.1429,0;-2.2475,5.1429,0;-2.2475,6.8779,0;3.2527,6.8779,0;3.2527,5.1429,0;-3.2527,5.1429,0;-3.2527,6.8779,0;2.7535,-1.9368,0;.7779,-2.2801,0;1.1236,-1.3417,0;1.75,6.0104,0;-1.75,6.0104,0;1.4233,-3.0507,0;3.7604,6.0104,0;-3.7604,6.0104,0;2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,4.0104,0;0,5.0104,0;0,3.0104,0;0,6.0104,0;1.0776,-3.9891,0;0,2.0104,0;-1.1236,-1.3417,0;4.7604,6.0104,0;-4.7604,6.0104,0;2.0159,-4.3348,0;.1393,-3.6434,0;.7319,-4.9274,0;3.0564,-3.6496,0;2.2789,-.6962,0;1.9969,7.3105,0;1.9969,4.7102,0;-1.9969,4.7102,0;-1.9969,7.3105,0;3.5014,7.3116,0;3.5014,4.7092,0;-3.5014,4.7092,0;-3.5014,7.3116,0;3.2457,-1.849,0;.2853,-2.3657,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,4.0104,0;-.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,3.0104,0;-.5,3.0104,0;0,6.5104,0;-1.6161,-1.2553,0;
Duplicates	DB13791_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13791_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13791_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13791_p0.sdf