CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183889_p0 (98636)

Formula C₂₉H₄₁F₂N₅O₂

MW 529.68

InChIKey FWOMXCBURQJRQH-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.52

logP 5.9853

PSA 83.28

MR 147.863

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.2337

PM7_Total_Energy_ev -6569.6093

PM7_Electronic_Energy_ev -67765.47594

PM7_Dipole_Debye 10.47192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.166

PM7_LUMO_Energy_ev -0.332

PM7_COSMO_Area_square_ang 493.07

PM7_COSMO_Volue_cubic_ang 667.4

PM7_Electron_Affinity_ev 0.332

PM7_Ionization_Energy_ev 9.166

PM7_Energy_Gap_ev 8.834

PM7_Global_Hardness_ev 4.417

PM7_Global_Softness_ev 0.22639800769753227

PM7_Chemical_Potential_ev -4.749

PM7_Electronigativity_ev 4.749

PM7_Back_Donation_Energy_ev -1.10425

PM7_Electrophilicity_ev 2.5529772470002263

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

SMILES c1cc(ccc1C(CCN2C3CCC2CC(C3)n4c(nnc4C(C)C)C)NC(=O)C5CCC(CC5)(F)F)O

Canonical_SMILES Oc1ccc(cc1)[C@@H](NC(=O)C1CCC(CC1)(F)F)CCN1[C@@H]2CC[C@H]1C[C@@H](C2)n1c(C)nnc1C(C)C

InChI 1/C29H41F2N5O2/c1-18(2)27-34-33-19(3)36(27)24-16-22-6-7-23(17-24)35(22)15-12-26(20-4-8-25(37)9-5-20)32-28(38)21-10-13-29(30,31)14-11-21/h4-5,8-9,18,21-24,26,37H,6-7,10-17H2,1-3H3,(H,32,38)/f/h32H

InChI_3D 1S/C29H41F2N5O2/c1-18(2)27-34-33-19(3)36(27)24-16-22-6-7-23(17-24)35(22)15-12-26(20-4-8-25(37)9-5-20)32-28(38)21-10-13-29(30,31)14-11-21/h4-5,8-9,18,21-24,26,37H,6-7,10-17H2,1-3H3,(H,32,38)/t22-,23+,24-,26-/m0/s1

AuxInfo 1/1/N:24,25,23,1,2,12,13,3,4,10,11,26,14,15,27,16,17,29,7,5,18,20,21,19,6,28,8,9,22,37,38,34,30,31,33,32,36,35/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)(22,23)(30,31)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s12;s10;s11;;;s9s10s11;s16s17;s12s16;s13s17;s14s15;s7;;;;s26;s5s26;s8s24s25;d7;d8s30;s7s8s19;s20s21s27;s9s28;d9;s6;s22;s22;s1;s2;s3;s4;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;s36;/rC:-.1122,7.8966,0;.0566,6.1698,0;.8882,7.9944,0;1.057,6.2676,0;-.523,6.9848,0;1.4779,7.1804,0;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;2.4732,7.2777,0;-8.238,8.3948,0;-7.5107,9.4585,0;-.4038,8.3028,0;-.1508,5.7149,0;1.0935,8.4503,0;1.3467,5.8601,0;-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;2.6798,7.733,0;

Duplicates ChEBI183889_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183889_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183889_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183889_p0.sdf

Formula	C₂₉H₄₁F₂N₅O₂
MW	529.68
InChIKey	FWOMXCBURQJRQH-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.52
logP	5.9853
PSA	83.28
MR	147.863
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.2337
PM7_Total_Energy_ev	-6569.6093
PM7_Electronic_Energy_ev	-67765.47594
PM7_Dipole_Debye	10.47192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.166
PM7_LUMO_Energy_ev	-0.332
PM7_COSMO_Area_square_ang	493.07
PM7_COSMO_Volue_cubic_ang	667.4
PM7_Electron_Affinity_ev	0.332
PM7_Ionization_Energy_ev	9.166
PM7_Energy_Gap_ev	8.834
PM7_Global_Hardness_ev	4.417
PM7_Global_Softness_ev	0.22639800769753227
PM7_Chemical_Potential_ev	-4.749
PM7_Electronigativity_ev	4.749
PM7_Back_Donation_Energy_ev	-1.10425
PM7_Electrophilicity_ev	2.5529772470002263
OPENEYE_Name	4,4-difluoro-~{N}-[(1~{S})-1-(4-hydroxyphenyl)-3-[(1~{S},5~{R})-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide
SMILES	c1cc(ccc1C(CCN2C3CCC2CC(C3)n4c(nnc4C(C)C)C)NC(=O)C5CCC(CC5)(F)F)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H](NC(=O)C1CCC(CC1)(F)F)CCN1[C@@H]2CC[C@H]1C[C@@H](C2)n1c(C)nnc1C(C)C
InChI	1/C29H41F2N5O2/c1-18(2)27-34-33-19(3)36(27)24-16-22-6-7-23(17-24)35(22)15-12-26(20-4-8-25(37)9-5-20)32-28(38)21-10-13-29(30,31)14-11-21/h4-5,8-9,18,21-24,26,37H,6-7,10-17H2,1-3H3,(H,32,38)/f/h32H
InChI_3D	1S/C29H41F2N5O2/c1-18(2)27-34-33-19(3)36(27)24-16-22-6-7-23(17-24)35(22)15-12-26(20-4-8-25(37)9-5-20)32-28(38)21-10-13-29(30,31)14-11-21/h4-5,8-9,18,21-24,26,37H,6-7,10-17H2,1-3H3,(H,32,38)/t22-,23+,24-,26-/m0/s1
AuxInfo	1/1/N:24,25,23,1,2,12,13,3,4,10,11,26,14,15,27,16,17,29,7,5,18,20,21,19,6,28,8,9,22,37,38,34,30,31,33,32,36,35/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)(22,23)(30,31)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s12;s10;s11;;;s9s10s11;s16s17;s12s16;s13s17;s14s15;s7;;;;s26;s5s26;s8s24s25;d7;d8s30;s7s8s19;s20s21s27;s9s28;d9;s6;s22;s22;s1;s2;s3;s4;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;s36;/rC:-.1122,7.8966,0;.0566,6.1698,0;.8882,7.9944,0;1.057,6.2676,0;-.523,6.9848,0;1.4779,7.1804,0;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;2.4732,7.2777,0;-8.238,8.3948,0;-7.5107,9.4585,0;-.4038,8.3028,0;-.1508,5.7149,0;1.0935,8.4503,0;1.3467,5.8601,0;-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;2.6798,7.733,0;
Duplicates	ChEBI183889_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183889_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183889_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183889_p0.sdf