CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15982_p7 (12700)

Formula C₃₀H₂₈F₄N₆O

MW 564.59

InChIKey UXNXMBYCBRBRFD-JPZMXSAMNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 69

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.56

logP 4.03188

PSA 114.96

MR 147.011

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 269.8379

PM7_Total_Energy_ev -7320.52796

PM7_Electronic_Energy_ev -68119.0298

PM7_Dipole_Debye 27.27168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.144

PM7_LUMO_Energy_ev -6.399

PM7_COSMO_Area_square_ang 541.84

PM7_COSMO_Volue_cubic_ang 656.3

PM7_Electron_Affinity_ev 6.399

PM7_Ionization_Energy_ev 14.144

PM7_Energy_Gap_ev 7.745

PM7_Global_Hardness_ev 3.8725

PM7_Global_Softness_ev 0.2582311168495804

PM7_Chemical_Potential_ev -10.2715

PM7_Electronigativity_ev 10.2715

PM7_Back_Donation_Energy_ev -0.968125

PM7_Electrophilicity_ev 13.622170723047127

OPENEYE_Name [(~{R})-[3-[[1-[3-(azaniumylmethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluoro-phenyl]-(3-cyanophenyl)methyl]-(cyclopropylmethyl)ammonium

SMILES C(#N)c1cccc(c1)C(c2ccc(c(c2)NC(=O)c3cc(nn3c4cccc(c4)C[NH3+])C(F)(F)F)F)[NH2+]CC5CC5

Canonical_SMILES N#Cc1cccc(c1)[C@H](c1ccc(c(c1)NC(=O)c1cc(nn1c1cccc(c1)C[NH3+])C(F)(F)F)F)[NH2+]CC1CC1

InChI 1/C30H26F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41)/p+2/fC30H28F4N6O/h36-38H/q+2

InChI_3D 1S/C30H26F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41)/p+2/t28-/m1/s1

AuxInfo 1/1/N:2,3,4,6,5,8,24,25,7,9,10,11,12,13,1,27,28,26,14,16,15,17,18,20,19,21,22,29,23,30,38,39,40,41,31,34,36,35,32,33,37/E:(7,8)(32,33,34)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NN+OFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;;s3;d7;;;;;s1s4d10;d5s10;s6d11;s7d12;d8s11;s12;s9d19;d13;s13;s21;;s24;s24s25;s16;s26;s15s17;s22;t1;d22;s18s21s32;s27;s19s23;s28s29;d23;s20;s30;s30;s30;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s27;s27;s28;s28;s29;s34;s34;s35;s36;s34;s36;/rC:-1.4623,-9.1829,0;1.1146,-9.7933,0;3.9712,.8996,0;.1193,-9.8908,0;1.5272,-8.8767,0;4.1777,1.8781,0;3.3768,-4.7687,0;3.0148,.5903,0;3.7894,-3.8521,0;-.0548,-8.1644,0;2.4809,2.2411,0;1.7947,-4.0564,0;;-.4675,-9.081,0;.9446,-8.0576,0;3.4374,2.5504,0;2.3815,-4.8662,0;2.2648,1.2595,0;2.2074,-3.1398,0;3.2068,-3.033,0;1.0015,0,0;-.3065,.9518,0;2.0284,-1.417,0;5.6468,-7.1735,0;6.0818,-8.074,0;5.0825,-8.0014,0;3.6481,3.5279,0;3.4868,-7.283,0;1.6631,-6.4619,0;-1.2577,1.2604,0;-2.4571,-9.2847,0;.5008,1.5426,0;1.3133,.9518,0;3.8588,4.5055,0;1.6206,-2.3301,0;2.5749,-6.8724,0;3.0231,-1.3137,0;3.6174,-2.1211,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;1.4062,-10.1994,0;4.3428,.565,0;-.0859,-10.3467,0;2.0249,-8.828,0;4.6534,2.0319,0;3.6684,-5.1748,0;2.9116,.101,0;4.2871,-3.8033,0;-.3482,-7.7596,0;2.1108,2.5773,0;1.2973,-4.1073,0;-.2944,-.4041,0;6.0525,-6.8813,0;5.2887,-6.8246,0;6.1325,-8.5714,0;6.5629,-7.9378,0;4.9599,-8.4861,0;3.1593,3.6333,0;4.1369,3.4226,0;3.692,-6.827,0;3.2815,-7.7389,0;1.2072,-6.2566,0;3.37,4.6108,0;4.3476,4.4001,0;1.1233,-2.3817,0;2.7802,-6.4165,0;3.9641,4.9943,0;2.3697,-7.3284,0;

Duplicates DB15982_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15982_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15982_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15982_p7.sdf

Formula	C₃₀H₂₈F₄N₆O
MW	564.59
InChIKey	UXNXMBYCBRBRFD-JPZMXSAMNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	69
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.56
logP	4.03188
PSA	114.96
MR	147.011
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	269.8379
PM7_Total_Energy_ev	-7320.52796
PM7_Electronic_Energy_ev	-68119.0298
PM7_Dipole_Debye	27.27168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.144
PM7_LUMO_Energy_ev	-6.399
PM7_COSMO_Area_square_ang	541.84
PM7_COSMO_Volue_cubic_ang	656.3
PM7_Electron_Affinity_ev	6.399
PM7_Ionization_Energy_ev	14.144
PM7_Energy_Gap_ev	7.745
PM7_Global_Hardness_ev	3.8725
PM7_Global_Softness_ev	0.2582311168495804
PM7_Chemical_Potential_ev	-10.2715
PM7_Electronigativity_ev	10.2715
PM7_Back_Donation_Energy_ev	-0.968125
PM7_Electrophilicity_ev	13.622170723047127
OPENEYE_Name	[(~{R})-[3-[[1-[3-(azaniumylmethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluoro-phenyl]-(3-cyanophenyl)methyl]-(cyclopropylmethyl)ammonium
SMILES	C(#N)c1cccc(c1)C(c2ccc(c(c2)NC(=O)c3cc(nn3c4cccc(c4)C[NH3+])C(F)(F)F)F)[NH2+]CC5CC5
Canonical_SMILES	N#Cc1cccc(c1)[C@H](c1ccc(c(c1)NC(=O)c1cc(nn1c1cccc(c1)C[NH3+])C(F)(F)F)F)[NH2+]CC1CC1
InChI	1/C30H26F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41)/p+2/fC30H28F4N6O/h36-38H/q+2
InChI_3D	1S/C30H26F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41)/p+2/t28-/m1/s1
AuxInfo	1/1/N:2,3,4,6,5,8,24,25,7,9,10,11,12,13,1,27,28,26,14,16,15,17,18,20,19,21,22,29,23,30,38,39,40,41,31,34,36,35,32,33,37/E:(7,8)(32,33,34)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NN+OFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;;s3;d7;;;;;s1s4d10;d5s10;s6d11;s7d12;d8s11;s12;s9d19;d13;s13;s21;;s24;s24s25;s16;s26;s15s17;s22;t1;d22;s18s21s32;s27;s19s23;s28s29;d23;s20;s30;s30;s30;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s27;s27;s28;s28;s29;s34;s34;s35;s36;s34;s36;/rC:-1.4623,-9.1829,0;1.1146,-9.7933,0;3.9712,.8996,0;.1193,-9.8908,0;1.5272,-8.8767,0;4.1777,1.8781,0;3.3768,-4.7687,0;3.0148,.5903,0;3.7894,-3.8521,0;-.0548,-8.1644,0;2.4809,2.2411,0;1.7947,-4.0564,0;;-.4675,-9.081,0;.9446,-8.0576,0;3.4374,2.5504,0;2.3815,-4.8662,0;2.2648,1.2595,0;2.2074,-3.1398,0;3.2068,-3.033,0;1.0015,0,0;-.3065,.9518,0;2.0284,-1.417,0;5.6468,-7.1735,0;6.0818,-8.074,0;5.0825,-8.0014,0;3.6481,3.5279,0;3.4868,-7.283,0;1.6631,-6.4619,0;-1.2577,1.2604,0;-2.4571,-9.2847,0;.5008,1.5426,0;1.3133,.9518,0;3.8588,4.5055,0;1.6206,-2.3301,0;2.5749,-6.8724,0;3.0231,-1.3137,0;3.6174,-2.1211,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;1.4062,-10.1994,0;4.3428,.565,0;-.0859,-10.3467,0;2.0249,-8.828,0;4.6534,2.0319,0;3.6684,-5.1748,0;2.9116,.101,0;4.2871,-3.8033,0;-.3482,-7.7596,0;2.1108,2.5773,0;1.2973,-4.1073,0;-.2944,-.4041,0;6.0525,-6.8813,0;5.2887,-6.8246,0;6.1325,-8.5714,0;6.5629,-7.9378,0;4.9599,-8.4861,0;3.1593,3.6333,0;4.1369,3.4226,0;3.692,-6.827,0;3.2815,-7.7389,0;1.2072,-6.2566,0;3.37,4.6108,0;4.3476,4.4001,0;1.1233,-2.3817,0;2.7802,-6.4165,0;3.9641,4.9943,0;2.3697,-7.3284,0;
Duplicates	DB15982_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15982_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15982_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15982_p7.sdf