CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12219_p7 (9964)

Formula C₂₇H₃₁ClFN₂O

MW 454.01

InChIKey DRXBWLBZWAJIEF-COVAAWHZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.2

logP 6.3575

PSA 24.75

MR 135.078

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.96544

PM7_Total_Energy_ev -5128.56994

PM7_Electronic_Energy_ev -48925.32152

PM7_Dipole_Debye 26.5178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.52

PM7_LUMO_Energy_ev -3.742

PM7_COSMO_Area_square_ang 432.81

PM7_COSMO_Volue_cubic_ang 562.71

PM7_Electron_Affinity_ev 3.742

PM7_Ionization_Energy_ev 10.52

PM7_Energy_Gap_ev 6.778

PM7_Global_Hardness_ev 3.389

PM7_Global_Softness_ev 0.29507229271171437

PM7_Chemical_Potential_ev -7.131

PM7_Electronigativity_ev 7.131

PM7_Back_Donation_Energy_ev -0.84725

PM7_Electrophilicity_ev 7.502384331661257

OPENEYE_Name ~{N}-[(1~{S})-1-(3-chloro-1-naphthyl)ethyl]-2-[4-(4-fluorophenyl)-1-methyl-piperidin-1-ium-4-yl]-~{N}-methyl-acetamide

SMILES c1ccc2c(c1)cc(cc2C(C)N(C(=O)CC3(CC[NH+](CC3)C)c4ccc(cc4)F)C)Cl

Canonical_SMILES C[N@@H+]1CC[C@](CC1)(CC(=O)N([C@H](c1cc(Cl)cc2c1cccc2)C)C)c1ccc(cc1)F

InChI 1/C27H30ClFN2O/c1-19(25-17-22(28)16-20-6-4-5-7-24(20)25)31(3)26(32)18-27(12-14-30(2)15-13-27)21-8-10-23(29)11-9-21/h4-11,16-17,19H,12-15,18H2,1-3H3/p+1/fC27H31ClFN2O/h30H/q+1

InChI_3D 1S/C27H30ClFN2O/c1-19(25-17-22(28)16-20-6-4-5-7-24(20)25)31(3)26(32)18-27(12-14-30(2)15-13-27)21-8-10-23(29)11-9-21/h4-11,16-17,19H,12-15,18H2,1-3H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:23,24,25,1,2,3,4,5,6,7,8,18,19,20,21,9,10,26,27,11,13,16,15,12,14,17,22,32,31,28,29,30/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3s9;d4s11;s5d6;d10s12;s7d8;d9s10;;;;s18;s19;s13s18s19;;;;s17s22;s14s23;s20s21s24;s17s25s27;d17;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;/rC:-7.4784,-3.5254,0;-6.8326,-2.7544,0;-7.1392,-4.472,0;-5.8477,-2.9301,0;2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;-5.8098,-5.5841,0;-4.1703,-4.9874,0;-6.1478,-4.64,0;-5.501,-3.8699,0;1.1236,-1.3417,0;-4.5162,-4.044,0;2.4144,-2.883,0;-4.8171,-5.7575,0;-1.7656,-2.1083,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.626,-3.3443,0;-1.1275,3.3488,0;-3.0935,-.9963,0;-1.1236,-1.3417,0;-3.3926,-2.7023,0;0,2.0104,0;-2.7506,-1.9356,0;-1.4227,-3.0477,0;3.0564,-3.6496,0;-4.4745,-6.697,0;-7.9707,-3.4375,0;-7.0034,-2.2845,0;-7.4603,-4.8553,0;-5.5267,-2.5467,0;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;-6.1318,-5.9666,0;-3.6778,-5.0738,0;-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;-2.305,-2.961,0;-2.947,-3.7277,0;-2.2427,-3.6654,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-2.6239,-.8248,0;-3.5632,-1.1677,0;-3.265,-.5266,0;-.7402,-1.6627,0;-1.5069,-1.0206,0;-3.776,-2.3813,0;.3221,2.3928,0;

Duplicates DB12219_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12219_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12219_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12219_p7.sdf

Formula	C₂₇H₃₁ClFN₂O
MW	454.01
InChIKey	DRXBWLBZWAJIEF-COVAAWHZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.2
logP	6.3575
PSA	24.75
MR	135.078
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.96544
PM7_Total_Energy_ev	-5128.56994
PM7_Electronic_Energy_ev	-48925.32152
PM7_Dipole_Debye	26.5178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.52
PM7_LUMO_Energy_ev	-3.742
PM7_COSMO_Area_square_ang	432.81
PM7_COSMO_Volue_cubic_ang	562.71
PM7_Electron_Affinity_ev	3.742
PM7_Ionization_Energy_ev	10.52
PM7_Energy_Gap_ev	6.778
PM7_Global_Hardness_ev	3.389
PM7_Global_Softness_ev	0.29507229271171437
PM7_Chemical_Potential_ev	-7.131
PM7_Electronigativity_ev	7.131
PM7_Back_Donation_Energy_ev	-0.84725
PM7_Electrophilicity_ev	7.502384331661257
OPENEYE_Name	~{N}-[(1~{S})-1-(3-chloro-1-naphthyl)ethyl]-2-[4-(4-fluorophenyl)-1-methyl-piperidin-1-ium-4-yl]-~{N}-methyl-acetamide
SMILES	c1ccc2c(c1)cc(cc2C(C)N(C(=O)CC3(CC[NH+](CC3)C)c4ccc(cc4)F)C)Cl
Canonical_SMILES	C[N@@H+]1CC[C@](CC1)(CC(=O)N([C@H](c1cc(Cl)cc2c1cccc2)C)C)c1ccc(cc1)F
InChI	1/C27H30ClFN2O/c1-19(25-17-22(28)16-20-6-4-5-7-24(20)25)31(3)26(32)18-27(12-14-30(2)15-13-27)21-8-10-23(29)11-9-21/h4-11,16-17,19H,12-15,18H2,1-3H3/p+1/fC27H31ClFN2O/h30H/q+1
InChI_3D	1S/C27H30ClFN2O/c1-19(25-17-22(28)16-20-6-4-5-7-24(20)25)31(3)26(32)18-27(12-14-30(2)15-13-27)21-8-10-23(29)11-9-21/h4-11,16-17,19H,12-15,18H2,1-3H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:23,24,25,1,2,3,4,5,6,7,8,18,19,20,21,9,10,26,27,11,13,16,15,12,14,17,22,32,31,28,29,30/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3s9;d4s11;s5d6;d10s12;s7d8;d9s10;;;;s18;s19;s13s18s19;;;;s17s22;s14s23;s20s21s24;s17s25s27;d17;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;/rC:-7.4784,-3.5254,0;-6.8326,-2.7544,0;-7.1392,-4.472,0;-5.8477,-2.9301,0;2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;-5.8098,-5.5841,0;-4.1703,-4.9874,0;-6.1478,-4.64,0;-5.501,-3.8699,0;1.1236,-1.3417,0;-4.5162,-4.044,0;2.4144,-2.883,0;-4.8171,-5.7575,0;-1.7656,-2.1083,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.626,-3.3443,0;-1.1275,3.3488,0;-3.0935,-.9963,0;-1.1236,-1.3417,0;-3.3926,-2.7023,0;0,2.0104,0;-2.7506,-1.9356,0;-1.4227,-3.0477,0;3.0564,-3.6496,0;-4.4745,-6.697,0;-7.9707,-3.4375,0;-7.0034,-2.2845,0;-7.4603,-4.8553,0;-5.5267,-2.5467,0;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;-6.1318,-5.9666,0;-3.6778,-5.0738,0;-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;-2.305,-2.961,0;-2.947,-3.7277,0;-2.2427,-3.6654,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-2.6239,-.8248,0;-3.5632,-1.1677,0;-3.265,-.5266,0;-.7402,-1.6627,0;-1.5069,-1.0206,0;-3.776,-2.3813,0;.3221,2.3928,0;
Duplicates	DB12219_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12219_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12219_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12219_p7.sdf