CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101584_p7 (1682)

Formula C₂₄H₃₅N₂O₃

MW 399.55

InChIKey MWOKDKFZCLUNEF-XAYKGIRXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 3.8595

PSA 51.05

MR 123.416

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.19303

PM7_Total_Energy_ev -4671.38082

PM7_Electronic_Energy_ev -45029.57074

PM7_Dipole_Debye 14.35416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.158

PM7_LUMO_Energy_ev -3.777

PM7_COSMO_Area_square_ang 395.61

PM7_COSMO_Volue_cubic_ang 536.69

PM7_Electron_Affinity_ev 3.777

PM7_Ionization_Energy_ev 12.158

PM7_Energy_Gap_ev 8.381

PM7_Global_Hardness_ev 4.1905

PM7_Global_Softness_ev 0.23863500775563776

PM7_Chemical_Potential_ev -7.9675

PM7_Electronigativity_ev 7.9675

PM7_Back_Donation_Energy_ev -1.047625

PM7_Electrophilicity_ev 7.574401175277413

OPENEYE_Name 1-[(1~{S},4~{S},5~{R})-5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-butan-1-one

SMILES c1cc(ccc1C(=O)C2CC2)OCCC[NH+]3CC4CC3CN4C(=O)CC(C)(C)C

Canonical_SMILES O=C(N1C[C@@H]2C[C@H]1C[N@H+]2CCCOc1ccc(cc1)C(=O)C1CC1)CC(C)(C)C

InChI 1/C24H34N2O3/c1-24(2,3)14-22(27)26-16-19-13-20(26)15-25(19)11-4-12-29-21-9-7-18(8-10-21)23(28)17-5-6-17/h7-10,17,19-20H,4-6,11-16H2,1-3H3/p+1/fC24H35N2O3/h25H/q+1

InChI_3D 1S/C24H34N2O3/c1-24(2,3)14-22(27)26-16-19-13-20(26)15-25(19)11-4-12-29-21-9-7-18(8-10-21)23(28)17-5-6-17/h7-10,17,19-20H,4-6,11-16H2,1-3H3/p+1/t19-,20-/m0/s1

AuxInfo 1/1/N:17,18,19,21,9,10,1,2,3,4,22,23,11,20,13,12,14,5,15,16,6,8,7,24,26,25,28,27,29/E:(1,2,3)(5,6)(7,8)(9,10)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;;;;s7s9s10;s11s12;s11s13;;;;s8;;s21;s21;s17s18s19s20;s8s12s16;s13s15s22;d7;d8;s6s23;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:-1.1249,6.8514,0;-2.4584,7.9614,0;-1.768,6.0789,0;-3.1015,7.1889,0;-1.4734,7.7888,0;-2.7596,6.2437,0;-.8336,8.5574,0;.8671,-.4981,0;-.314,10.0007,0;-1.1818,10.4976,0;-.4473,.4988,0;0,1.018,0;-1.7572,0,0;-1.1793,9.4957,0;-.8786,1.5322,0;-.8638,-.5038,0;3.4619,1.0076,0;2.0951,1.3706,0;3.0989,-.3592,0;1.732,.0038,0;-2.7079,3.5984,0;-2.3622,2.6601,0;-3.0536,4.5368,0;2.597,.5057,0;;-1.7572,1.018,0;.1519,8.3876,0;.8693,-1.4981,0;-3.3994,5.4751,0;-.6321,6.7673,0;-2.6306,8.4309,0;-1.5938,5.6102,0;-3.594,7.2752,0;.0058,10.385,0;.009,9.6191,0;-1.6745,10.583,0;-1.0123,10.968,0;-.0511,.8038,0;-.0506,.1945,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-1.6715,9.4073,0;-.8786,2.0322,0;-.8602,-1.0038,0;3.2109,1.4401,0;3.7128,.5752,0;3.8944,1.2586,0;2.5275,1.6216,0;1.6626,1.1197,0;1.8441,1.8031,0;3.5313,-.1083,0;2.6664,-.6102,0;3.3498,-.7917,0;1.4811,.4363,0;1.983,-.4286,0;-3.1771,3.4256,0;-2.2388,3.7713,0;-1.893,2.833,0;-2.8314,2.4872,0;-3.5228,4.3639,0;-2.5845,4.7096,0;-2.2494,.9302,0;

Duplicates CHEMBL101584_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101584_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101584_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101584_p7.sdf

Formula	C₂₄H₃₅N₂O₃
MW	399.55
InChIKey	MWOKDKFZCLUNEF-XAYKGIRXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	3.8595
PSA	51.05
MR	123.416
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.19303
PM7_Total_Energy_ev	-4671.38082
PM7_Electronic_Energy_ev	-45029.57074
PM7_Dipole_Debye	14.35416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.158
PM7_LUMO_Energy_ev	-3.777
PM7_COSMO_Area_square_ang	395.61
PM7_COSMO_Volue_cubic_ang	536.69
PM7_Electron_Affinity_ev	3.777
PM7_Ionization_Energy_ev	12.158
PM7_Energy_Gap_ev	8.381
PM7_Global_Hardness_ev	4.1905
PM7_Global_Softness_ev	0.23863500775563776
PM7_Chemical_Potential_ev	-7.9675
PM7_Electronigativity_ev	7.9675
PM7_Back_Donation_Energy_ev	-1.047625
PM7_Electrophilicity_ev	7.574401175277413
OPENEYE_Name	1-[(1~{S},4~{S},5~{R})-5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-butan-1-one
SMILES	c1cc(ccc1C(=O)C2CC2)OCCC[NH+]3CC4CC3CN4C(=O)CC(C)(C)C
Canonical_SMILES	O=C(N1C[C@@H]2C[C@H]1C[N@H+]2CCCOc1ccc(cc1)C(=O)C1CC1)CC(C)(C)C
InChI	1/C24H34N2O3/c1-24(2,3)14-22(27)26-16-19-13-20(26)15-25(19)11-4-12-29-21-9-7-18(8-10-21)23(28)17-5-6-17/h7-10,17,19-20H,4-6,11-16H2,1-3H3/p+1/fC24H35N2O3/h25H/q+1
InChI_3D	1S/C24H34N2O3/c1-24(2,3)14-22(27)26-16-19-13-20(26)15-25(19)11-4-12-29-21-9-7-18(8-10-21)23(28)17-5-6-17/h7-10,17,19-20H,4-6,11-16H2,1-3H3/p+1/t19-,20-/m0/s1
AuxInfo	1/1/N:17,18,19,21,9,10,1,2,3,4,22,23,11,20,13,12,14,5,15,16,6,8,7,24,26,25,28,27,29/E:(1,2,3)(5,6)(7,8)(9,10)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;;;;s7s9s10;s11s12;s11s13;;;;s8;;s21;s21;s17s18s19s20;s8s12s16;s13s15s22;d7;d8;s6s23;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:-1.1249,6.8514,0;-2.4584,7.9614,0;-1.768,6.0789,0;-3.1015,7.1889,0;-1.4734,7.7888,0;-2.7596,6.2437,0;-.8336,8.5574,0;.8671,-.4981,0;-.314,10.0007,0;-1.1818,10.4976,0;-.4473,.4988,0;0,1.018,0;-1.7572,0,0;-1.1793,9.4957,0;-.8786,1.5322,0;-.8638,-.5038,0;3.4619,1.0076,0;2.0951,1.3706,0;3.0989,-.3592,0;1.732,.0038,0;-2.7079,3.5984,0;-2.3622,2.6601,0;-3.0536,4.5368,0;2.597,.5057,0;;-1.7572,1.018,0;.1519,8.3876,0;.8693,-1.4981,0;-3.3994,5.4751,0;-.6321,6.7673,0;-2.6306,8.4309,0;-1.5938,5.6102,0;-3.594,7.2752,0;.0058,10.385,0;.009,9.6191,0;-1.6745,10.583,0;-1.0123,10.968,0;-.0511,.8038,0;-.0506,.1945,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-1.6715,9.4073,0;-.8786,2.0322,0;-.8602,-1.0038,0;3.2109,1.4401,0;3.7128,.5752,0;3.8944,1.2586,0;2.5275,1.6216,0;1.6626,1.1197,0;1.8441,1.8031,0;3.5313,-.1083,0;2.6664,-.6102,0;3.3498,-.7917,0;1.4811,.4363,0;1.983,-.4286,0;-3.1771,3.4256,0;-2.2388,3.7713,0;-1.893,2.833,0;-2.8314,2.4872,0;-3.5228,4.3639,0;-2.5845,4.7096,0;-2.2494,.9302,0;
Duplicates	CHEMBL101584_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101584_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101584_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101584_p7.sdf