CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12501_p7 (10265)

Formula C₂₅H₃₅F₃N₅O₂

MW 494.58

InChIKey CLHMYBJIOZXCEX-ZVNRDQIDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 4.1057

PSA 92.76

MR 133.105

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.45844

PM7_Total_Energy_ev -6457.14547

PM7_Electronic_Energy_ev -59997.29752

PM7_Dipole_Debye 16.86489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.286

PM7_LUMO_Energy_ev -4.211

PM7_COSMO_Area_square_ang 458.13

PM7_COSMO_Volue_cubic_ang 587.06

PM7_Electron_Affinity_ev 4.211

PM7_Ionization_Energy_ev 12.286

PM7_Energy_Gap_ev 8.075

PM7_Global_Hardness_ev 4.0375

PM7_Global_Softness_ev 0.2476780185758514

PM7_Chemical_Potential_ev -8.2485

PM7_Electronigativity_ev 8.2485

PM7_Back_Donation_Energy_ev -1.009375

PM7_Electrophilicity_ev 8.425727832817337

OPENEYE_Name (3~{R},5~{S})-4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridyl]piperazin-1-ium-1-yl]propanoyl]amino]adamantane-1-carboxamide

SMILES c1cc(ncc1C(F)(F)F)N2CC[NH+](CC2)C(C(=O)NC3C4CC5CC3CC(C5)(C4)C(=O)N)(C)C

Canonical_SMILES O=C(C([NH+]1CCN(CC1)c1ccc(cn1)C(F)(F)F)(C)C)N[C@@H]1[C@H]2C[C@H]3C[C@@H]1C[C@@](C2)(C3)C(=O)N

InChI 1/C25H34F3N5O2/c1-23(2,33-7-5-32(6-8-33)19-4-3-18(14-30-19)25(26,27)28)22(35)31-20-16-9-15-10-17(20)13-24(11-15,12-16)21(29)34/h3-4,14-17,20H,5-13H2,1-2H3,(H2,29,34)(H,31,35)/p+1/fC25H35F3N5O2/h31,33H,29H2/q+1

InChI_3D 1S/C25H34F3N5O2/c1-23(2,33-7-5-32(6-8-33)19-4-3-18(14-30-19)25(26,27)28)22(35)31-20-16-9-15-10-17(20)13-24(11-15,12-16)21(29)34/h3-4,14-17,20H,5-13H2,1-2H3,(H2,29,34)(H,31,35)/p+1/t15-,16-,17+,20+,24-

AuxInfo 1/1/N:22,23,1,2,13,14,15,16,8,9,10,11,12,3,17,18,19,4,5,20,6,7,25,21,24,33,34,35,29,26,30,27,28,31,32/E:(1,2)(5,6)(7,8)(9,10)(12,13)(16,17)(26,27,28)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;;;;;;;;s13;s14;s8s9s10;s8s11;s9s12;s18s19;s6s10s11s12;;;s4;s7s22s23;s3d5;s5s13s14;s15s16s25;s6;s7s20;d6;d7;s24;s24;s24;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s29;s29;s30;s28;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-9.5887,7.4283,0;-4.422,5.5833,0;-6.9062,9.3134,0;-7.7652,7.71,0;-8.9466,9.034,0;-7.1169,8.6331,0;-7.9348,7.1568,0;-1.7352,3.0001,0;-2.5981,1.4952,0;-2.6071,3.5001,0;-3.4701,1.9952,0;-7.8617,8.8322,0;-6.111,8.4767,0;-6.9557,6.9095,0;-6.0072,7.3998,0;-8.0227,8.2095,0;-3.1397,4.9869,0;-5.0184,4.301,0;1.7328,-.0038,0;-4.0791,4.6439,0;0,2.0104,0;-1.735,2.0001,0;-3.4788,3.0001,0;-10.4227,7.98,0;-5.407,5.7559,0;-9.6495,6.4301,0;-3.78,6.35,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-6.5118,9.6208,0;-7.1736,9.7358,0;-8.255,7.8107,0;-8.0011,7.2692,0;-9.0254,9.5278,0;-9.3854,8.7942,0;-6.8857,9.0764,0;-7.4627,8.9942,0;-8.4346,7.1702,0;-8.0031,6.6615,0;-1.2427,2.9139,0;-1.5651,3.4703,0;-2.9181,1.1109,0;-2.2749,1.1137,0;-2.2861,3.8835,0;-2.9282,3.8834,0;-3.963,2.0787,0;-3.6388,1.5245,0;-7.9321,9.3272,0;-5.6561,8.6843,0;-6.8984,6.4128,0;-5.5196,7.5104,0;-3.3112,5.4566,0;-2.9682,4.5173,0;-2.67,5.1584,0;-4.8469,3.8313,0;-5.1899,4.7706,0;-5.4881,4.1295,0;-10.3923,8.4791,0;-10.8701,7.7568,0;-5.728,5.3726,0;-3.9708,2.9109,0;

Duplicates DB12501_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12501_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12501_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12501_p7.sdf

Formula	C₂₅H₃₅F₃N₅O₂
MW	494.58
InChIKey	CLHMYBJIOZXCEX-ZVNRDQIDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	4.1057
PSA	92.76
MR	133.105
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.45844
PM7_Total_Energy_ev	-6457.14547
PM7_Electronic_Energy_ev	-59997.29752
PM7_Dipole_Debye	16.86489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.286
PM7_LUMO_Energy_ev	-4.211
PM7_COSMO_Area_square_ang	458.13
PM7_COSMO_Volue_cubic_ang	587.06
PM7_Electron_Affinity_ev	4.211
PM7_Ionization_Energy_ev	12.286
PM7_Energy_Gap_ev	8.075
PM7_Global_Hardness_ev	4.0375
PM7_Global_Softness_ev	0.2476780185758514
PM7_Chemical_Potential_ev	-8.2485
PM7_Electronigativity_ev	8.2485
PM7_Back_Donation_Energy_ev	-1.009375
PM7_Electrophilicity_ev	8.425727832817337
OPENEYE_Name	(3~{R},5~{S})-4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridyl]piperazin-1-ium-1-yl]propanoyl]amino]adamantane-1-carboxamide
SMILES	c1cc(ncc1C(F)(F)F)N2CC[NH+](CC2)C(C(=O)NC3C4CC5CC3CC(C5)(C4)C(=O)N)(C)C
Canonical_SMILES	O=C(C([NH+]1CCN(CC1)c1ccc(cn1)C(F)(F)F)(C)C)N[C@@H]1[C@H]2C[C@H]3C[C@@H]1C[C@@](C2)(C3)C(=O)N
InChI	1/C25H34F3N5O2/c1-23(2,33-7-5-32(6-8-33)19-4-3-18(14-30-19)25(26,27)28)22(35)31-20-16-9-15-10-17(20)13-24(11-15,12-16)21(29)34/h3-4,14-17,20H,5-13H2,1-2H3,(H2,29,34)(H,31,35)/p+1/fC25H35F3N5O2/h31,33H,29H2/q+1
InChI_3D	1S/C25H34F3N5O2/c1-23(2,33-7-5-32(6-8-33)19-4-3-18(14-30-19)25(26,27)28)22(35)31-20-16-9-15-10-17(20)13-24(11-15,12-16)21(29)34/h3-4,14-17,20H,5-13H2,1-2H3,(H2,29,34)(H,31,35)/p+1/t15-,16-,17+,20+,24-
AuxInfo	1/1/N:22,23,1,2,13,14,15,16,8,9,10,11,12,3,17,18,19,4,5,20,6,7,25,21,24,33,34,35,29,26,30,27,28,31,32/E:(1,2)(5,6)(7,8)(9,10)(12,13)(16,17)(26,27,28)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;;;;;;;;s13;s14;s8s9s10;s8s11;s9s12;s18s19;s6s10s11s12;;;s4;s7s22s23;s3d5;s5s13s14;s15s16s25;s6;s7s20;d6;d7;s24;s24;s24;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s29;s29;s30;s28;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-9.5887,7.4283,0;-4.422,5.5833,0;-6.9062,9.3134,0;-7.7652,7.71,0;-8.9466,9.034,0;-7.1169,8.6331,0;-7.9348,7.1568,0;-1.7352,3.0001,0;-2.5981,1.4952,0;-2.6071,3.5001,0;-3.4701,1.9952,0;-7.8617,8.8322,0;-6.111,8.4767,0;-6.9557,6.9095,0;-6.0072,7.3998,0;-8.0227,8.2095,0;-3.1397,4.9869,0;-5.0184,4.301,0;1.7328,-.0038,0;-4.0791,4.6439,0;0,2.0104,0;-1.735,2.0001,0;-3.4788,3.0001,0;-10.4227,7.98,0;-5.407,5.7559,0;-9.6495,6.4301,0;-3.78,6.35,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-6.5118,9.6208,0;-7.1736,9.7358,0;-8.255,7.8107,0;-8.0011,7.2692,0;-9.0254,9.5278,0;-9.3854,8.7942,0;-6.8857,9.0764,0;-7.4627,8.9942,0;-8.4346,7.1702,0;-8.0031,6.6615,0;-1.2427,2.9139,0;-1.5651,3.4703,0;-2.9181,1.1109,0;-2.2749,1.1137,0;-2.2861,3.8835,0;-2.9282,3.8834,0;-3.963,2.0787,0;-3.6388,1.5245,0;-7.9321,9.3272,0;-5.6561,8.6843,0;-6.8984,6.4128,0;-5.5196,7.5104,0;-3.3112,5.4566,0;-2.9682,4.5173,0;-2.67,5.1584,0;-4.8469,3.8313,0;-5.1899,4.7706,0;-5.4881,4.1295,0;-10.3923,8.4791,0;-10.8701,7.7568,0;-5.728,5.3726,0;-3.9708,2.9109,0;
Duplicates	DB12501_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12501_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12501_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12501_p7.sdf