CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04835_p7 (5173)

Formula C₂₉H₄₂F₂N₅O

MW 514.68

InChIKey GSNHKUDZZFZSJB-AUDBEDFRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.41

logP 6.4939

PSA 64.25

MR 146.802

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.80655

PM7_Total_Energy_ev -6281.74213

PM7_Electronic_Energy_ev -67854.06232

PM7_Dipole_Debye 18.17239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.054

PM7_LUMO_Energy_ev -3.039

PM7_COSMO_Area_square_ang 463.01

PM7_COSMO_Volue_cubic_ang 656.18

PM7_Electron_Affinity_ev 3.039

PM7_Ionization_Energy_ev 12.054

PM7_Energy_Gap_ev 9.015

PM7_Global_Hardness_ev 4.5075

PM7_Global_Softness_ev 0.2218524681087077

PM7_Chemical_Potential_ev -7.5465

PM7_Electronigativity_ev 7.5465

PM7_Back_Donation_Energy_ev -1.126875

PM7_Electrophilicity_ev 6.3172115640599005

OPENEYE_Name 4,4-difluoro-~{N}-[(1~{S})-3-[(1~{R},5~{S})-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azoniabicyclo[3.2.1]octan-8-yl]-1-phenyl-propyl]cyclohexanecarboxamide

SMILES c1ccc(cc1)C(CC[NH+]2C3CCC2CC(C3)n4c(nnc4C(C)C)C)NC(=O)C5CCC(CC5)(F)F

Canonical_SMILES O=C(C1CCC(CC1)(F)F)N[C@H](c1ccccc1)CC[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)n1c(C)nnc1C(C)C

InChI 1/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/p+1/fC29H42F2N5O/h32,35H/q+1

InChI_3D 1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/p+1/t23-,24+,25-,26-/m0/s1

AuxInfo 1/1/N:24,25,23,1,2,3,4,5,12,13,10,11,26,14,15,27,16,17,29,7,6,18,20,21,19,28,8,9,22,36,37,34,30,31,33,32,35/E:(1,2)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(23,24)(30,31)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s10;s11;;;s9s10s11;s16s17;s12s16;s13s17;s14s15;s7;;;;s26;s6s26;s8s24s25;d7;d8s30;s7s8s19;s20s21s27;s9s28;d9;s22;s22;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s34;s33;/rC:-2.8943,8.5502,0;-2.3551,7.708,0;-3.8935,8.5101,0;-2.8199,6.8166,0;-4.3583,7.6188,0;-3.8238,6.7676,0;1.6972,.5495,0;1.442,-1.0479,0;-6.0943,4.2862,0;-7.0308,1.7426,0;-7.6952,3.3453,0;-3.2953,1.6952,0;-3.668,.7672,0;-7.9593,1.3576,0;-8.6238,2.9603,0;-.3508,1.7098,0;-.8184,.9864,0;-6.9034,2.7344,0;;-1.6002,2.4331,0;-2.1336,1.3957,0;-8.7606,1.9645,0;1.5416,1.5374,0;1.8757,-2.3939,0;.096,-1.4816,0;-3.7462,4.7535,0;-2.8595,4.2911,0;-4.6329,5.2158,0;.9858,-1.9377,0;2.5898,.0951,0;2.431,-.8968,0;.9876,-.1572,0;-1.9728,3.8288,0;-5.0952,4.3291,0;-6.6311,5.1299,0;-9.2203,1.0765,0;-9.7138,2.2668,0;-2.6631,8.9935,0;-1.8556,7.7302,0;-4.1613,8.9324,0;-2.5503,6.3956,0;-4.8579,7.5988,0;-6.5313,1.7655,0;-6.9219,1.2545,0;-7.9636,3.7672,0;-7.326,3.6825,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-7.6897,.9365,0;-8.3266,1.0183,0;-9.1234,2.9403,0;-8.7312,3.4487,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-6.4264,2.5847,0;-.2476,-.4344,0;-1.2032,2.7371,0;-2.1118,.8962,0;2.0355,1.6151,0;1.0477,1.4596,0;1.4638,2.0313,0;2.1038,-1.949,0;2.3207,-2.622,0;1.6476,-2.8389,0;.3241,-1.0366,0;-.1321,-1.9265,0;-.349,-1.2535,0;-3.9774,4.3101,0;-3.515,5.1968,0;-2.6283,4.7345,0;-3.0907,3.8478,0;-5.0763,5.447,0;.7577,-2.3827,0;-4.8269,3.9072,0;-1.5826,4.1415,0;

Duplicates DB04835_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04835_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04835_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04835_p7.sdf

Formula	C₂₉H₄₂F₂N₅O
MW	514.68
InChIKey	GSNHKUDZZFZSJB-AUDBEDFRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.41
logP	6.4939
PSA	64.25
MR	146.802
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.80655
PM7_Total_Energy_ev	-6281.74213
PM7_Electronic_Energy_ev	-67854.06232
PM7_Dipole_Debye	18.17239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.054
PM7_LUMO_Energy_ev	-3.039
PM7_COSMO_Area_square_ang	463.01
PM7_COSMO_Volue_cubic_ang	656.18
PM7_Electron_Affinity_ev	3.039
PM7_Ionization_Energy_ev	12.054
PM7_Energy_Gap_ev	9.015
PM7_Global_Hardness_ev	4.5075
PM7_Global_Softness_ev	0.2218524681087077
PM7_Chemical_Potential_ev	-7.5465
PM7_Electronigativity_ev	7.5465
PM7_Back_Donation_Energy_ev	-1.126875
PM7_Electrophilicity_ev	6.3172115640599005
OPENEYE_Name	4,4-difluoro-~{N}-[(1~{S})-3-[(1~{R},5~{S})-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azoniabicyclo[3.2.1]octan-8-yl]-1-phenyl-propyl]cyclohexanecarboxamide
SMILES	c1ccc(cc1)C(CC[NH+]2C3CCC2CC(C3)n4c(nnc4C(C)C)C)NC(=O)C5CCC(CC5)(F)F
Canonical_SMILES	O=C(C1CCC(CC1)(F)F)N[C@H](c1ccccc1)CC[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)n1c(C)nnc1C(C)C
InChI	1/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/p+1/fC29H42F2N5O/h32,35H/q+1
InChI_3D	1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/p+1/t23-,24+,25-,26-/m0/s1
AuxInfo	1/1/N:24,25,23,1,2,3,4,5,12,13,10,11,26,14,15,27,16,17,29,7,6,18,20,21,19,28,8,9,22,36,37,34,30,31,33,32,35/E:(1,2)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(23,24)(30,31)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s10;s11;;;s9s10s11;s16s17;s12s16;s13s17;s14s15;s7;;;;s26;s6s26;s8s24s25;d7;d8s30;s7s8s19;s20s21s27;s9s28;d9;s22;s22;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s34;s33;/rC:-2.8943,8.5502,0;-2.3551,7.708,0;-3.8935,8.5101,0;-2.8199,6.8166,0;-4.3583,7.6188,0;-3.8238,6.7676,0;1.6972,.5495,0;1.442,-1.0479,0;-6.0943,4.2862,0;-7.0308,1.7426,0;-7.6952,3.3453,0;-3.2953,1.6952,0;-3.668,.7672,0;-7.9593,1.3576,0;-8.6238,2.9603,0;-.3508,1.7098,0;-.8184,.9864,0;-6.9034,2.7344,0;;-1.6002,2.4331,0;-2.1336,1.3957,0;-8.7606,1.9645,0;1.5416,1.5374,0;1.8757,-2.3939,0;.096,-1.4816,0;-3.7462,4.7535,0;-2.8595,4.2911,0;-4.6329,5.2158,0;.9858,-1.9377,0;2.5898,.0951,0;2.431,-.8968,0;.9876,-.1572,0;-1.9728,3.8288,0;-5.0952,4.3291,0;-6.6311,5.1299,0;-9.2203,1.0765,0;-9.7138,2.2668,0;-2.6631,8.9935,0;-1.8556,7.7302,0;-4.1613,8.9324,0;-2.5503,6.3956,0;-4.8579,7.5988,0;-6.5313,1.7655,0;-6.9219,1.2545,0;-7.9636,3.7672,0;-7.326,3.6825,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-7.6897,.9365,0;-8.3266,1.0183,0;-9.1234,2.9403,0;-8.7312,3.4487,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-6.4264,2.5847,0;-.2476,-.4344,0;-1.2032,2.7371,0;-2.1118,.8962,0;2.0355,1.6151,0;1.0477,1.4596,0;1.4638,2.0313,0;2.1038,-1.949,0;2.3207,-2.622,0;1.6476,-2.8389,0;.3241,-1.0366,0;-.1321,-1.9265,0;-.349,-1.2535,0;-3.9774,4.3101,0;-3.515,5.1968,0;-2.6283,4.7345,0;-3.0907,3.8478,0;-5.0763,5.447,0;.7577,-2.3827,0;-4.8269,3.9072,0;-1.5826,4.1415,0;
Duplicates	DB04835_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04835_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04835_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04835_p7.sdf