CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04835_p0 (5172)

Formula C₂₉H₄₁F₂N₅O

MW 513.68

InChIKey GSNHKUDZZFZSJB-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.41

logP 6.2797

PSA 63.05

MR 145.84

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.49676

PM7_Total_Energy_ev -6274.05921

PM7_Electronic_Energy_ev -67130.37586

PM7_Dipole_Debye 11.50178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.081

PM7_LUMO_Energy_ev -0.185

PM7_COSMO_Area_square_ang 469.65

PM7_COSMO_Volue_cubic_ang 659.04

PM7_Electron_Affinity_ev 0.185

PM7_Ionization_Energy_ev 9.081

PM7_Energy_Gap_ev 8.896

PM7_Global_Hardness_ev 4.448

PM7_Global_Softness_ev 0.22482014388489208

PM7_Chemical_Potential_ev -4.633

PM7_Electronigativity_ev 4.633

PM7_Back_Donation_Energy_ev -1.112

PM7_Electrophilicity_ev 2.4128472347122303

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-azabicyclo[3.2.1]octan-8-yl]-1-phenyl-propyl]cyclohexanecarboxamide

SMILES c1ccc(cc1)C(CCN2C3CCC2CC(C3)n4c(nnc4C(C)C)C)NC(=O)C5CCC(CC5)(F)F

Canonical_SMILES O=C(C1CCC(CC1)(F)F)N[C@H](c1ccccc1)CCN1[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)/f/h32H

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)/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:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.4779,7.1804,0;1.0672,6.2686,0;.8984,7.9954,0;.0667,6.1708,0;-.1021,7.8976,0;-.523,6.9848,0;1.6972,.5495,0;1.442,-1.0479,0;-3.8418,7.5306,0;-6.4838,6.925,0;-5.5046,8.3572,0;-3.2953,1.6952,0;-3.668,.7672,0;-7.3136,7.4923,0;-6.3343,8.9246,0;-.3508,1.7098,0;-.8184,.9864,0;-5.5835,7.3603,0;;-1.6002,2.4331,0;-2.1336,1.3957,0;-7.2431,8.495,0;1.5416,1.5374,0;1.8757,-2.3939,0;.096,-1.4816,0;-2.1674,5.8193,0;-2.0701,4.8241,0;-2.2647,6.8146,0;.9858,-1.9377,0;2.5898,.0951,0;2.431,-.8968,0;.9876,-.1572,0;-1.9728,3.8288,0;-3.2599,6.7173,0;-3.4284,8.4411,0;-8.238,8.3948,0;-7.5107,9.4585,0;1.9755,7.2291,0;1.3587,5.8624,0;1.1057,8.4504,0;-.1386,5.7149,0;-.3918,8.3051,0;-6.1917,6.5192,0;-6.8331,6.5672,0;-5.2979,8.8125,0;-5.0204,8.2323,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-7.5189,7.0364,0;-7.7985,7.6144,0;-6.6241,9.3321,0;-5.984,9.2813,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-5.4483,6.8789,0;-.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;-2.665,5.7707,0;-1.6697,5.868,0;-1.5725,4.8727,0;-2.5677,4.7754,0;-2.3133,7.3122,0;.7577,-2.3827,0;-3.4666,6.262,0;

Duplicates DB04835_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04835_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04835_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04835_p0.sdf

Formula	C₂₉H₄₁F₂N₅O
MW	513.68
InChIKey	GSNHKUDZZFZSJB-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.41
logP	6.2797
PSA	63.05
MR	145.84
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.49676
PM7_Total_Energy_ev	-6274.05921
PM7_Electronic_Energy_ev	-67130.37586
PM7_Dipole_Debye	11.50178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.081
PM7_LUMO_Energy_ev	-0.185
PM7_COSMO_Area_square_ang	469.65
PM7_COSMO_Volue_cubic_ang	659.04
PM7_Electron_Affinity_ev	0.185
PM7_Ionization_Energy_ev	9.081
PM7_Energy_Gap_ev	8.896
PM7_Global_Hardness_ev	4.448
PM7_Global_Softness_ev	0.22482014388489208
PM7_Chemical_Potential_ev	-4.633
PM7_Electronigativity_ev	4.633
PM7_Back_Donation_Energy_ev	-1.112
PM7_Electrophilicity_ev	2.4128472347122303
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-azabicyclo[3.2.1]octan-8-yl]-1-phenyl-propyl]cyclohexanecarboxamide
SMILES	c1ccc(cc1)C(CCN2C3CCC2CC(C3)n4c(nnc4C(C)C)C)NC(=O)C5CCC(CC5)(F)F
Canonical_SMILES	O=C(C1CCC(CC1)(F)F)N[C@H](c1ccccc1)CCN1[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)/f/h32H
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)/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:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.4779,7.1804,0;1.0672,6.2686,0;.8984,7.9954,0;.0667,6.1708,0;-.1021,7.8976,0;-.523,6.9848,0;1.6972,.5495,0;1.442,-1.0479,0;-3.8418,7.5306,0;-6.4838,6.925,0;-5.5046,8.3572,0;-3.2953,1.6952,0;-3.668,.7672,0;-7.3136,7.4923,0;-6.3343,8.9246,0;-.3508,1.7098,0;-.8184,.9864,0;-5.5835,7.3603,0;;-1.6002,2.4331,0;-2.1336,1.3957,0;-7.2431,8.495,0;1.5416,1.5374,0;1.8757,-2.3939,0;.096,-1.4816,0;-2.1674,5.8193,0;-2.0701,4.8241,0;-2.2647,6.8146,0;.9858,-1.9377,0;2.5898,.0951,0;2.431,-.8968,0;.9876,-.1572,0;-1.9728,3.8288,0;-3.2599,6.7173,0;-3.4284,8.4411,0;-8.238,8.3948,0;-7.5107,9.4585,0;1.9755,7.2291,0;1.3587,5.8624,0;1.1057,8.4504,0;-.1386,5.7149,0;-.3918,8.3051,0;-6.1917,6.5192,0;-6.8331,6.5672,0;-5.2979,8.8125,0;-5.0204,8.2323,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-7.5189,7.0364,0;-7.7985,7.6144,0;-6.6241,9.3321,0;-5.984,9.2813,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-5.4483,6.8789,0;-.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;-2.665,5.7707,0;-1.6697,5.868,0;-1.5725,4.8727,0;-2.5677,4.7754,0;-2.3133,7.3122,0;.7577,-2.3827,0;-3.4666,6.262,0;
Duplicates	DB04835_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04835_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04835_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04835_p0.sdf