CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190786_p7 (2533046)

Formula C₂₈H₃₉FN₃O₃

MW 484.63

InChIKey GPDFHVBUYJCXID-LJWKYQFNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 4.5016

PSA 69.62

MR 146.019

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.48362

PM7_Total_Energy_ev -5869.73068

PM7_Electronic_Energy_ev -53376.34998

PM7_Dipole_Debye 40.5397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.105

PM7_LUMO_Energy_ev -3.553

PM7_COSMO_Area_square_ang 516.42

PM7_COSMO_Volue_cubic_ang 609.86

PM7_Electron_Affinity_ev 3.553

PM7_Ionization_Energy_ev 10.105

PM7_Energy_Gap_ev 6.552

PM7_Global_Hardness_ev 3.276

PM7_Global_Softness_ev 0.3052503052503053

PM7_Chemical_Potential_ev -6.829

PM7_Electronigativity_ev 6.829

PM7_Back_Donation_Energy_ev -0.819

PM7_Electrophilicity_ev 7.117710775335775

OPENEYE_Name 4-[4-fluoro-3-(hydroxymethyl)phenoxy]-~{N}-methyl-~{N}-[3-methyl-4-[[(1~{S},3~{S})-3-methylpiperazin-4-ium-1-yl]methyl]phenyl]cyclohexanecarboxamide

SMILES c1cc(cc(c1CN2CC[NH2+]C(C2)C)C)N(C(=O)C3CCC(CC3)Oc4ccc(c(c4)CO)F)C

Canonical_SMILES OCc1cc(ccc1F)O[C@@H]1CC[C@H](CC1)C(=O)N(c1ccc(c(c1)C)CN1CC[NH2+][C@H](C1)C)C

InChI 1/C28H38FN3O3/c1-19-14-24(7-4-22(19)17-32-13-12-30-20(2)16-32)31(3)28(34)21-5-8-25(9-6-21)35-26-10-11-27(29)23(15-26)18-33/h4,7,10-11,14-15,20-21,25,30,33H,5-6,8-9,12-13,16-18H2,1-3H3/p+1/fC28H39FN3O3/h30H/q+1

InChI_3D 1S/C28H38FN3O3/c1-19-14-24(7-4-22(19)17-32-13-12-30-20(2)16-32)31(3)28(34)21-5-8-25(9-6-21)35-26-10-11-27(29)23(15-26)18-33/h4,7,10-11,14-15,20-21,25,30,33H,5-6,8-9,12-13,16-18H2,1-3H3/p+1/t20-,21-,25-/m0/s1

AuxInfo 1/1/N:24,25,26,1,14,15,2,16,17,3,4,18,19,5,6,20,27,28,8,23,21,7,9,10,22,11,12,13,35,29,31,30,33,32,34/E:(5,6)(8,9)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s5d7;s6;s2d5;s3d6;s4d9;;;;s14;s15;;s18;;s13s14s15;s16s17;s20;s8;s23;;s7;s9;s18s23;s19s20s27;s10s13s26;d13;s28;s11s22;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s33;s29;/rC:-.0001,-2.9951,0;-.0001,-4.0003,0;4.7497,-11.0519,0;5.6187,-11.557,0;1.7349,-4.0003,0;3.8778,-12.5519,0;.8674,-2.4976,0;1.7349,-2.9951,0;4.7468,-13.057,0;.8674,-4.508,0;3.8836,-11.5518,0;5.6217,-12.5621,0;1.7334,-6.008,0;1.3878,-8.6964,0;2.7179,-7.5824,0;2.0331,-9.467,0;3.3633,-8.3531,0;0,1.0051,0;;1.7348,0,0;1.7334,-7.758,0;3.0242,-9.2993,0;1.7348,1.0051,0;2.6002,-2.4938,0;2.3397,2.6472,0;.0014,-6.008,0;.8674,-1.4976,0;4.7409,-14.057,0;.8674,1.5126,0;.8674,-.4976,0;.8674,-5.508,0;2.5994,-5.508,0;4.7351,-15.057,0;3.0191,-11.0493,0;6.4863,-13.0647,0;-.4328,-2.7445,0;-.4338,-4.249,0;4.7504,-10.5519,0;6.0517,-11.307,0;2.1686,-4.249,0;3.4437,-12.8,0;.9555,-8.4451,0;1.0656,-9.0788,0;3.1509,-7.3324,0;2.5465,-7.1128,0;1.5994,-9.7158,0;2.2018,-9.9377,0;3.7971,-8.6018,0;3.6843,-7.9698,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;1.2412,-7.6702,0;3.5167,-9.3856,0;2.227,.9173,0;2.8508,-2.9265,0;3.0328,-2.2432,0;2.3496,-2.0612,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;.2514,-6.441,0;-.2486,-5.575,0;-.4316,-6.258,0;.3674,-1.4976,0;1.3674,-1.4976,0;4.2409,-14.054,0;5.2409,-14.0599,0;.5453,1.895,0;4.3006,-15.3044,0;1.1895,1.895,0;

Duplicates CHEMBL5190786_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190786_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190786_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190786_p7.sdf

Formula	C₂₈H₃₉FN₃O₃
MW	484.63
InChIKey	GPDFHVBUYJCXID-LJWKYQFNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	4.5016
PSA	69.62
MR	146.019
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.48362
PM7_Total_Energy_ev	-5869.73068
PM7_Electronic_Energy_ev	-53376.34998
PM7_Dipole_Debye	40.5397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.105
PM7_LUMO_Energy_ev	-3.553
PM7_COSMO_Area_square_ang	516.42
PM7_COSMO_Volue_cubic_ang	609.86
PM7_Electron_Affinity_ev	3.553
PM7_Ionization_Energy_ev	10.105
PM7_Energy_Gap_ev	6.552
PM7_Global_Hardness_ev	3.276
PM7_Global_Softness_ev	0.3052503052503053
PM7_Chemical_Potential_ev	-6.829
PM7_Electronigativity_ev	6.829
PM7_Back_Donation_Energy_ev	-0.819
PM7_Electrophilicity_ev	7.117710775335775
OPENEYE_Name	4-[4-fluoro-3-(hydroxymethyl)phenoxy]-~{N}-methyl-~{N}-[3-methyl-4-[[(1~{S},3~{S})-3-methylpiperazin-4-ium-1-yl]methyl]phenyl]cyclohexanecarboxamide
SMILES	c1cc(cc(c1CN2CC[NH2+]C(C2)C)C)N(C(=O)C3CCC(CC3)Oc4ccc(c(c4)CO)F)C
Canonical_SMILES	OCc1cc(ccc1F)O[C@@H]1CC[C@H](CC1)C(=O)N(c1ccc(c(c1)C)CN1CC[NH2+][C@H](C1)C)C
InChI	1/C28H38FN3O3/c1-19-14-24(7-4-22(19)17-32-13-12-30-20(2)16-32)31(3)28(34)21-5-8-25(9-6-21)35-26-10-11-27(29)23(15-26)18-33/h4,7,10-11,14-15,20-21,25,30,33H,5-6,8-9,12-13,16-18H2,1-3H3/p+1/fC28H39FN3O3/h30H/q+1
InChI_3D	1S/C28H38FN3O3/c1-19-14-24(7-4-22(19)17-32-13-12-30-20(2)16-32)31(3)28(34)21-5-8-25(9-6-21)35-26-10-11-27(29)23(15-26)18-33/h4,7,10-11,14-15,20-21,25,30,33H,5-6,8-9,12-13,16-18H2,1-3H3/p+1/t20-,21-,25-/m0/s1
AuxInfo	1/1/N:24,25,26,1,14,15,2,16,17,3,4,18,19,5,6,20,27,28,8,23,21,7,9,10,22,11,12,13,35,29,31,30,33,32,34/E:(5,6)(8,9)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s5d7;s6;s2d5;s3d6;s4d9;;;;s14;s15;;s18;;s13s14s15;s16s17;s20;s8;s23;;s7;s9;s18s23;s19s20s27;s10s13s26;d13;s28;s11s22;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s33;s29;/rC:-.0001,-2.9951,0;-.0001,-4.0003,0;4.7497,-11.0519,0;5.6187,-11.557,0;1.7349,-4.0003,0;3.8778,-12.5519,0;.8674,-2.4976,0;1.7349,-2.9951,0;4.7468,-13.057,0;.8674,-4.508,0;3.8836,-11.5518,0;5.6217,-12.5621,0;1.7334,-6.008,0;1.3878,-8.6964,0;2.7179,-7.5824,0;2.0331,-9.467,0;3.3633,-8.3531,0;0,1.0051,0;;1.7348,0,0;1.7334,-7.758,0;3.0242,-9.2993,0;1.7348,1.0051,0;2.6002,-2.4938,0;2.3397,2.6472,0;.0014,-6.008,0;.8674,-1.4976,0;4.7409,-14.057,0;.8674,1.5126,0;.8674,-.4976,0;.8674,-5.508,0;2.5994,-5.508,0;4.7351,-15.057,0;3.0191,-11.0493,0;6.4863,-13.0647,0;-.4328,-2.7445,0;-.4338,-4.249,0;4.7504,-10.5519,0;6.0517,-11.307,0;2.1686,-4.249,0;3.4437,-12.8,0;.9555,-8.4451,0;1.0656,-9.0788,0;3.1509,-7.3324,0;2.5465,-7.1128,0;1.5994,-9.7158,0;2.2018,-9.9377,0;3.7971,-8.6018,0;3.6843,-7.9698,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;1.2412,-7.6702,0;3.5167,-9.3856,0;2.227,.9173,0;2.8508,-2.9265,0;3.0328,-2.2432,0;2.3496,-2.0612,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;.2514,-6.441,0;-.2486,-5.575,0;-.4316,-6.258,0;.3674,-1.4976,0;1.3674,-1.4976,0;4.2409,-14.054,0;5.2409,-14.0599,0;.5453,1.895,0;4.3006,-15.3044,0;1.1895,1.895,0;
Duplicates	CHEMBL5190786_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190786_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190786_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190786_p7.sdf