CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183889_p7 (98637)

Formula C₂₉H₄₂F₂N₅O₂

MW 530.68

InChIKey FWOMXCBURQJRQH-HFYUMBBTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.52

logP 6.1995

PSA 84.48

MR 148.825

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.17857

PM7_Total_Energy_ev -6577.21121

PM7_Electronic_Energy_ev -69186.83228

PM7_Dipole_Debye 16.16128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.964

PM7_LUMO_Energy_ev -3.022

PM7_COSMO_Area_square_ang 493.52

PM7_COSMO_Volue_cubic_ang 666.35

PM7_Electron_Affinity_ev 3.022

PM7_Ionization_Energy_ev 11.964

PM7_Energy_Gap_ev 8.942

PM7_Global_Hardness_ev 4.471

PM7_Global_Softness_ev 0.22366360993066428

PM7_Chemical_Potential_ev -7.493

PM7_Electronigativity_ev 7.493

PM7_Back_Donation_Energy_ev -1.11775

PM7_Electrophilicity_ev 6.278802169537016

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-azoniabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide

SMILES c1cc(ccc1C(CC[NH+]2C3CCC2CC(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)CC[N@@H+]1[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)/p+1/fC29H42F2N5O2/h32,35H/q+1

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)/p+1/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:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-4.363,7.6098,0;-2.8246,6.8076,0;-3.8983,8.5011,0;-2.3598,7.6989,0;-3.8238,6.7676,0;-2.8943,8.5502,0;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;-2.432,9.4369,0;-9.2203,1.0765,0;-9.7138,2.2668,0;-4.8625,7.5876,0;-2.5568,6.3853,0;-4.1679,8.9222,0;-1.8602,7.7189,0;-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;-2.7003,9.8588,0;-1.5826,4.1415,0;

Duplicates ChEBI183889_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183889_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183889_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183889_p7.sdf

Formula	C₂₉H₄₂F₂N₅O₂
MW	530.68
InChIKey	FWOMXCBURQJRQH-HFYUMBBTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.52
logP	6.1995
PSA	84.48
MR	148.825
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.17857
PM7_Total_Energy_ev	-6577.21121
PM7_Electronic_Energy_ev	-69186.83228
PM7_Dipole_Debye	16.16128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.964
PM7_LUMO_Energy_ev	-3.022
PM7_COSMO_Area_square_ang	493.52
PM7_COSMO_Volue_cubic_ang	666.35
PM7_Electron_Affinity_ev	3.022
PM7_Ionization_Energy_ev	11.964
PM7_Energy_Gap_ev	8.942
PM7_Global_Hardness_ev	4.471
PM7_Global_Softness_ev	0.22366360993066428
PM7_Chemical_Potential_ev	-7.493
PM7_Electronigativity_ev	7.493
PM7_Back_Donation_Energy_ev	-1.11775
PM7_Electrophilicity_ev	6.278802169537016
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-azoniabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide
SMILES	c1cc(ccc1C(CC[NH+]2C3CCC2CC(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)CC[N@@H+]1[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)/p+1/fC29H42F2N5O2/h32,35H/q+1
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)/p+1/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:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-4.363,7.6098,0;-2.8246,6.8076,0;-3.8983,8.5011,0;-2.3598,7.6989,0;-3.8238,6.7676,0;-2.8943,8.5502,0;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;-2.432,9.4369,0;-9.2203,1.0765,0;-9.7138,2.2668,0;-4.8625,7.5876,0;-2.5568,6.3853,0;-4.1679,8.9222,0;-1.8602,7.7189,0;-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;-2.7003,9.8588,0;-1.5826,4.1415,0;
Duplicates	ChEBI183889_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183889_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183889_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183889_p7.sdf