CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12219_p0 (9963)

Formula C₂₇H₃₀ClFN₂O

MW 453

InChIKey DRXBWLBZWAJIEF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.2

logP 6.1433

PSA 23.55

MR 134.115

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.30629

PM7_Total_Energy_ev -5121.29229

PM7_Electronic_Energy_ev -48411.61953

PM7_Dipole_Debye 2.8549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 430.92

PM7_COSMO_Volue_cubic_ang 559.32

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 7.661

PM7_Global_Hardness_ev 3.8305

PM7_Global_Softness_ev 0.26106252447461165

PM7_Chemical_Potential_ev -4.8795

PM7_Electronigativity_ev 4.8795

PM7_Back_Donation_Energy_ev -0.957625

PM7_Electrophilicity_ev 3.1078867314971936

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

SMILES c1ccc2c(c1)cc(cc2C(C)N(C(=O)CC3(CCN(CC3)C)c4ccc(cc4)F)C)Cl

Canonical_SMILES CN1CCC(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

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/t19-/m0/s1

AuxInfo 1/0/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)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;0,3.0104,0;-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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-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;

Duplicates DB12219_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12219_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12219_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12219_p0.sdf

Formula	C₂₇H₃₀ClFN₂O
MW	453
InChIKey	DRXBWLBZWAJIEF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.2
logP	6.1433
PSA	23.55
MR	134.115
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.30629
PM7_Total_Energy_ev	-5121.29229
PM7_Electronic_Energy_ev	-48411.61953
PM7_Dipole_Debye	2.8549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	430.92
PM7_COSMO_Volue_cubic_ang	559.32
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	7.661
PM7_Global_Hardness_ev	3.8305
PM7_Global_Softness_ev	0.26106252447461165
PM7_Chemical_Potential_ev	-4.8795
PM7_Electronigativity_ev	4.8795
PM7_Back_Donation_Energy_ev	-0.957625
PM7_Electrophilicity_ev	3.1078867314971936
OPENEYE_Name	~{N}-[(1~{S})-1-(3-chloro-1-naphthyl)ethyl]-2-[4-(4-fluorophenyl)-1-methyl-4-piperidyl]-~{N}-methyl-acetamide
SMILES	c1ccc2c(c1)cc(cc2C(C)N(C(=O)CC3(CCN(CC3)C)c4ccc(cc4)F)C)Cl
Canonical_SMILES	CN1CCC(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
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/t19-/m0/s1
AuxInfo	1/0/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)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;0,3.0104,0;-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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-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;
Duplicates	DB12219_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12219_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12219_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12219_p0.sdf