CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15011 (12178)

Formula C₃₃H₃₅F₄N₃O₂

MW 581.66

InChIKey PUKBOVABABRILL-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.47

logP 8.1319

PSA 61.44

MR 160.194

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.74678

PM7_Total_Energy_ev -7538.98057

PM7_Electronic_Energy_ev -75840.29416

PM7_Dipole_Debye 3.85543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.124

PM7_LUMO_Energy_ev -0.698

PM7_COSMO_Area_square_ang 527.41

PM7_COSMO_Volue_cubic_ang 692.05

PM7_Electron_Affinity_ev 0.698

PM7_Ionization_Energy_ev 8.124

PM7_Energy_Gap_ev 7.426

PM7_Global_Hardness_ev 3.713

PM7_Global_Softness_ev 0.26932399676811203

PM7_Chemical_Potential_ev -4.411

PM7_Electronigativity_ev 4.411

PM7_Back_Donation_Energy_ev -0.92825

PM7_Electrophilicity_ev 2.6201078642607056

OPENEYE_Name (2~{R},3~{S})-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methyl-benzoyl)-~{N}-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide

SMILES c1cc(c(c(c1)F)C(=O)N2CCCC(C2c3ccc(cc3)NC4CCCC4)C(=O)Nc5ccc(c(c5)C(F)(F)F)C)C

Canonical_SMILES O=C([C@H]1CCCN([C@H]1c1ccc(cc1)NC1CCCC1)C(=O)c1c(C)cccc1F)Nc1ccc(c(c1)C(F)(F)F)C

InChI 1/C33H35F4N3O2/c1-20-12-15-25(19-27(20)33(35,36)37)39-31(41)26-10-6-18-40(32(42)29-21(2)7-5-11-28(29)34)30(26)22-13-16-24(17-14-22)38-23-8-3-4-9-23/h5,7,11-17,19,23,26,30,38H,3-4,6,8-10,18H2,1-2H3,(H,39,41)/f/h39H

InChI_3D 1S/C33H35F4N3O2/c1-20-12-15-25(19-27(20)33(35,36)37)39-31(41)26-10-6-18-40(32(42)29-21(2)7-5-11-28(29)34)30(26)22-13-16-24(17-14-22)38-23-8-3-4-9-23/h5,7,11-17,19,23,26,30,38H,3-4,6,8-10,18H2,1-2H3,(H,39,41)/t26-,30-/m0/s1

AuxInfo 1/1/N:32,31,21,22,1,23,4,25,26,24,9,5,2,3,8,6,7,27,10,14,13,12,30,16,17,29,15,18,11,28,20,19,33,39,40,41,42,36,35,34,38,37/E:(3,4)(8,9)(13,14)(16,17)(35,36,37)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2;s3;d5;s1;;;s2d3;s4d11;s5;s10d14;s6d7;s8d10;d9s11;s11;;;s21;;s23;s21;s22;s23;s12;s20s24s28;s25s26;s13;s14;s15;s19s27s28;s17s20;s16s30;d19;d20;s18;s33;s33;s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s35;s36;/rC:-3.2476,4.8957,0;2.9278,.2541,0;3.2324,1.9621,0;-2.3786,5.3907,0;.8577,-4.5711,0;3.9173,.0776,0;4.222,1.7856,0;.5158,-3.6258,0;-3.2505,3.8905,0;2.1473,-3.0356,0;-1.5155,3.8854,0;2.5903,1.1954,0;-1.5126,4.8906,0;1.8427,-4.7438,0;2.4892,-3.9808,0;4.5695,.8424,0;1.1588,-2.8533,0;-2.3845,3.3803,0;0,3.0104,0;1.4629,-1.1481,0;7.7418,-1.2625,0;7.2713,-2.1467,0;-.8675,.4975,0;;7.048,-.5404,0;6.2825,-1.9701,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.1492,-.9788,0;-.6458,5.3893,0;2.4381,-6.3894,0;3.4734,-4.1578,0;0,2.0104,0;.8186,-1.9129,0;5.5539,.6668,0;.866,3.5104,0;2.4473,-1.3237,0;-2.3875,2.3803,0;3.6504,-3.1736,0;3.2965,-5.142,0;4.4577,-4.3348,0;-3.6795,5.1476,0;2.6051,-.1279,0;3.0616,2.432,0;-2.3771,5.8907,0;.5361,-4.9539,0;4.086,-.3931,0;4.543,2.1689,0;.0233,-3.5395,0;-3.685,3.6431,0;2.4705,-2.6541,0;8.156,-1.5425,0;8.0639,-.8801,0;7.1327,-2.6272,0;7.7347,-2.3345,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;7.4426,-.2332,0;6.7834,-.1161,0;5.7827,-1.9852,0;6.2459,-2.4688,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.36,.5838,0;5.6636,-1.0978,0;-.3965,4.9559,0;-.8952,5.8227,0;-.2124,5.6386,0;1.9679,-6.5595,0;2.9083,-6.2193,0;2.6082,-6.8595,0;.3264,-1.8251,0;5.8761,1.0492,0;

Duplicates DB15011

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15011.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15011.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15011.sdf

Formula	C₃₃H₃₅F₄N₃O₂
MW	581.66
InChIKey	PUKBOVABABRILL-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.47
logP	8.1319
PSA	61.44
MR	160.194
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.74678
PM7_Total_Energy_ev	-7538.98057
PM7_Electronic_Energy_ev	-75840.29416
PM7_Dipole_Debye	3.85543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.124
PM7_LUMO_Energy_ev	-0.698
PM7_COSMO_Area_square_ang	527.41
PM7_COSMO_Volue_cubic_ang	692.05
PM7_Electron_Affinity_ev	0.698
PM7_Ionization_Energy_ev	8.124
PM7_Energy_Gap_ev	7.426
PM7_Global_Hardness_ev	3.713
PM7_Global_Softness_ev	0.26932399676811203
PM7_Chemical_Potential_ev	-4.411
PM7_Electronigativity_ev	4.411
PM7_Back_Donation_Energy_ev	-0.92825
PM7_Electrophilicity_ev	2.6201078642607056
OPENEYE_Name	(2~{R},3~{S})-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methyl-benzoyl)-~{N}-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
SMILES	c1cc(c(c(c1)F)C(=O)N2CCCC(C2c3ccc(cc3)NC4CCCC4)C(=O)Nc5ccc(c(c5)C(F)(F)F)C)C
Canonical_SMILES	O=C([C@H]1CCCN([C@H]1c1ccc(cc1)NC1CCCC1)C(=O)c1c(C)cccc1F)Nc1ccc(c(c1)C(F)(F)F)C
InChI	1/C33H35F4N3O2/c1-20-12-15-25(19-27(20)33(35,36)37)39-31(41)26-10-6-18-40(32(42)29-21(2)7-5-11-28(29)34)30(26)22-13-16-24(17-14-22)38-23-8-3-4-9-23/h5,7,11-17,19,23,26,30,38H,3-4,6,8-10,18H2,1-2H3,(H,39,41)/f/h39H
InChI_3D	1S/C33H35F4N3O2/c1-20-12-15-25(19-27(20)33(35,36)37)39-31(41)26-10-6-18-40(32(42)29-21(2)7-5-11-28(29)34)30(26)22-13-16-24(17-14-22)38-23-8-3-4-9-23/h5,7,11-17,19,23,26,30,38H,3-4,6,8-10,18H2,1-2H3,(H,39,41)/t26-,30-/m0/s1
AuxInfo	1/1/N:32,31,21,22,1,23,4,25,26,24,9,5,2,3,8,6,7,27,10,14,13,12,30,16,17,29,15,18,11,28,20,19,33,39,40,41,42,36,35,34,38,37/E:(3,4)(8,9)(13,14)(16,17)(35,36,37)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2;s3;d5;s1;;;s2d3;s4d11;s5;s10d14;s6d7;s8d10;d9s11;s11;;;s21;;s23;s21;s22;s23;s12;s20s24s28;s25s26;s13;s14;s15;s19s27s28;s17s20;s16s30;d19;d20;s18;s33;s33;s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s35;s36;/rC:-3.2476,4.8957,0;2.9278,.2541,0;3.2324,1.9621,0;-2.3786,5.3907,0;.8577,-4.5711,0;3.9173,.0776,0;4.222,1.7856,0;.5158,-3.6258,0;-3.2505,3.8905,0;2.1473,-3.0356,0;-1.5155,3.8854,0;2.5903,1.1954,0;-1.5126,4.8906,0;1.8427,-4.7438,0;2.4892,-3.9808,0;4.5695,.8424,0;1.1588,-2.8533,0;-2.3845,3.3803,0;0,3.0104,0;1.4629,-1.1481,0;7.7418,-1.2625,0;7.2713,-2.1467,0;-.8675,.4975,0;;7.048,-.5404,0;6.2825,-1.9701,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.1492,-.9788,0;-.6458,5.3893,0;2.4381,-6.3894,0;3.4734,-4.1578,0;0,2.0104,0;.8186,-1.9129,0;5.5539,.6668,0;.866,3.5104,0;2.4473,-1.3237,0;-2.3875,2.3803,0;3.6504,-3.1736,0;3.2965,-5.142,0;4.4577,-4.3348,0;-3.6795,5.1476,0;2.6051,-.1279,0;3.0616,2.432,0;-2.3771,5.8907,0;.5361,-4.9539,0;4.086,-.3931,0;4.543,2.1689,0;.0233,-3.5395,0;-3.685,3.6431,0;2.4705,-2.6541,0;8.156,-1.5425,0;8.0639,-.8801,0;7.1327,-2.6272,0;7.7347,-2.3345,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;7.4426,-.2332,0;6.7834,-.1161,0;5.7827,-1.9852,0;6.2459,-2.4688,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.36,.5838,0;5.6636,-1.0978,0;-.3965,4.9559,0;-.8952,5.8227,0;-.2124,5.6386,0;1.9679,-6.5595,0;2.9083,-6.2193,0;2.6082,-6.8595,0;.3264,-1.8251,0;5.8761,1.0492,0;
Duplicates	DB15011
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15011.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15011.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15011.sdf