CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13791_p7 (11584)

Formula C₂₈H₂₈ClF₅NO

MW 524.99

InChIKey MDLAAYDRRZXJIF-YOFMJTLPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 7.95

logP 7.6848

PSA 24.67

MR 135.471

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.44354

PM7_Total_Energy_ev -6887.92247

PM7_Electronic_Energy_ev -59143.34999

PM7_Dipole_Debye 9.14853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.049

PM7_LUMO_Energy_ev -3.875

PM7_COSMO_Area_square_ang 467.35

PM7_COSMO_Volue_cubic_ang 601.48

PM7_Electron_Affinity_ev 3.875

PM7_Ionization_Energy_ev 12.049

PM7_Energy_Gap_ev 8.174

PM7_Global_Hardness_ev 4.087

PM7_Global_Softness_ev 0.24467824810374358

PM7_Chemical_Potential_ev -7.962

PM7_Electronigativity_ev 7.962

PM7_Back_Donation_Energy_ev -1.02175

PM7_Electrophilicity_ev 7.755498409591388

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

SMILES c1cc(c(cc1C2(CC[NH+](CC2)CCCC(c3ccc(cc3)F)c4ccc(cc4)F)O)C(F)(F)F)Cl

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)CCC[N@@H+]1CC[C@](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/p+1/fC28H28ClF5NO/h35H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OFFFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:2.1081,-1.1661,0;-1.9005,7.7546,0;-.7826,6.4277,0;-4.2203,3.5316,0;-5.3382,4.8585,0;-1.1317,8.4022,0;-.0139,7.0753,0;-4.9891,2.884,0;-6.1069,4.2109,0;2.7535,-1.9368,0;.7779,-2.2801,0;1.1236,-1.3417,0;-1.722,6.7706,0;-4.3988,4.5156,0;1.4233,-3.0507,0;-.1845,8.0659,0;-5.9363,3.2203,0;2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-3.0604,5.6431,0;1.0776,-3.9891,0;0,2.0104,0;-1.1236,-1.3417,0;.5803,8.7102,0;-6.701,2.576,0;2.0159,-4.3348,0;.1393,-3.6434,0;.7319,-4.9274,0;3.0564,-3.6496,0;2.2789,-.6962,0;-2.3709,7.924,0;-.6956,5.9353,0;-3.7499,3.3622,0;-5.4252,5.3509,0;-1.221,8.8942,0;.4558,6.9039,0;-4.8998,2.392,0;-6.5766,4.3823,0;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;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.3825,6.0255,0;-1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates DB13791_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13791_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13791_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13791_p7.sdf

Formula	C₂₈H₂₈ClF₅NO
MW	524.99
InChIKey	MDLAAYDRRZXJIF-YOFMJTLPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	7.95
logP	7.6848
PSA	24.67
MR	135.471
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.44354
PM7_Total_Energy_ev	-6887.92247
PM7_Electronic_Energy_ev	-59143.34999
PM7_Dipole_Debye	9.14853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.049
PM7_LUMO_Energy_ev	-3.875
PM7_COSMO_Area_square_ang	467.35
PM7_COSMO_Volue_cubic_ang	601.48
PM7_Electron_Affinity_ev	3.875
PM7_Ionization_Energy_ev	12.049
PM7_Energy_Gap_ev	8.174
PM7_Global_Hardness_ev	4.087
PM7_Global_Softness_ev	0.24467824810374358
PM7_Chemical_Potential_ev	-7.962
PM7_Electronigativity_ev	7.962
PM7_Back_Donation_Energy_ev	-1.02175
PM7_Electrophilicity_ev	7.755498409591388
OPENEYE_Name	1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-ol
SMILES	c1cc(c(cc1C2(CC[NH+](CC2)CCCC(c3ccc(cc3)F)c4ccc(cc4)F)O)C(F)(F)F)Cl
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)CCC[N@@H+]1CC[C@](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/p+1/fC28H28ClF5NO/h35H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OFFFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:2.1081,-1.1661,0;-1.9005,7.7546,0;-.7826,6.4277,0;-4.2203,3.5316,0;-5.3382,4.8585,0;-1.1317,8.4022,0;-.0139,7.0753,0;-4.9891,2.884,0;-6.1069,4.2109,0;2.7535,-1.9368,0;.7779,-2.2801,0;1.1236,-1.3417,0;-1.722,6.7706,0;-4.3988,4.5156,0;1.4233,-3.0507,0;-.1845,8.0659,0;-5.9363,3.2203,0;2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-3.0604,5.6431,0;1.0776,-3.9891,0;0,2.0104,0;-1.1236,-1.3417,0;.5803,8.7102,0;-6.701,2.576,0;2.0159,-4.3348,0;.1393,-3.6434,0;.7319,-4.9274,0;3.0564,-3.6496,0;2.2789,-.6962,0;-2.3709,7.924,0;-.6956,5.9353,0;-3.7499,3.3622,0;-5.4252,5.3509,0;-1.221,8.8942,0;.4558,6.9039,0;-4.8998,2.392,0;-6.5766,4.3823,0;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;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.3825,6.0255,0;-1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	DB13791_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13791_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13791_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13791_p7.sdf