CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102853_p7 (2964)

Formula C₂₃H₂₇N₂O₄

MW 395.48

InChIKey CEIWOAFDGZPVTP-LJLCUSJZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 3.3301

PSA 64.19

MR 116.616

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.66674

PM7_Total_Energy_ev -4733.8615

PM7_Electronic_Energy_ev -43590.23666

PM7_Dipole_Debye 13.19552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.212

PM7_LUMO_Energy_ev -3.748

PM7_COSMO_Area_square_ang 365.51

PM7_COSMO_Volue_cubic_ang 497.78

PM7_Electron_Affinity_ev 3.748

PM7_Ionization_Energy_ev 12.212

PM7_Energy_Gap_ev 8.464

PM7_Global_Hardness_ev 4.232

PM7_Global_Softness_ev 0.23629489603024575

PM7_Chemical_Potential_ev -7.98

PM7_Electronigativity_ev 7.98

PM7_Back_Donation_Energy_ev -1.058

PM7_Electrophilicity_ev 7.523676748582231

OPENEYE_Name cyclopropyl-[4-[3-[(1~{S},2~{R},4~{S})-5-(furan-2-carbonyl)-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone

SMILES c1cc(oc1)C(=O)N2CC3CC2C[NH+]3CCCOc4ccc(cc4)C(=O)C5CC5

Canonical_SMILES O=C(c1ccc(cc1)OCCC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ccco1)C1CC1

InChI 1/C23H26N2O4/c26-22(16-4-5-16)17-6-8-20(9-7-17)28-12-2-10-24-14-19-13-18(24)15-25(19)23(27)21-3-1-11-29-21/h1,3,6-9,11,16,18-19H,2,4-5,10,12-15H2/p+1/fC23H27N2O4/h24H/q+1

InChI_3D 1S/C23H26N2O4/c26-22(16-4-5-16)17-6-8-20(9-7-17)28-12-2-10-24-14-19-13-18(24)15-25(19)23(27)21-3-1-11-29-21/h1,3,6-9,11,16,18-19H,2,4-5,10,12-15H2/p+1/t18-,19-/m0/s1

AuxInfo 1/1/N:1,21,6,13,14,2,3,4,5,22,7,23,15,17,16,18,8,19,20,9,10,11,12,25,24,26,27,29,28/E:(4,5)(6,7)(8,9)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s8;s10;;s13;;;;s11s13s14;s15s16;s15s17;;s21;s21;s12s16s20;s17s19s22;d11;d12;s7s10;s9s23;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s25;/rC:1.3743,-3.0394,0;-1.1249,6.8514,0;-2.4584,7.9614,0;-1.768,6.0789,0;-3.1015,7.1889,0;1.6803,-2.0858,0;.3743,-3.0404,0;-1.4734,7.7888,0;-2.7596,6.2437,0;.8693,-1.4981,0;-.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;-2.7079,3.5984,0;-2.3622,2.6601,0;-3.0536,4.5368,0;;-1.7572,1.018,0;.1519,8.3876,0;1.732,.0038,0;.0585,-2.0912,0;-3.3994,5.4751,0;1.6691,-3.4433,0;-.6321,6.7673,0;-2.6306,8.4309,0;-1.5938,5.6102,0;-3.594,7.2752,0;2.1555,-1.9302,0;.0821,-3.4461,0;.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;-3.1771,3.4256,0;-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 CHEMBL102853_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102853_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102853_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102853_p7.sdf

Formula	C₂₃H₂₇N₂O₄
MW	395.48
InChIKey	CEIWOAFDGZPVTP-LJLCUSJZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	3.3301
PSA	64.19
MR	116.616
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.66674
PM7_Total_Energy_ev	-4733.8615
PM7_Electronic_Energy_ev	-43590.23666
PM7_Dipole_Debye	13.19552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.212
PM7_LUMO_Energy_ev	-3.748
PM7_COSMO_Area_square_ang	365.51
PM7_COSMO_Volue_cubic_ang	497.78
PM7_Electron_Affinity_ev	3.748
PM7_Ionization_Energy_ev	12.212
PM7_Energy_Gap_ev	8.464
PM7_Global_Hardness_ev	4.232
PM7_Global_Softness_ev	0.23629489603024575
PM7_Chemical_Potential_ev	-7.98
PM7_Electronigativity_ev	7.98
PM7_Back_Donation_Energy_ev	-1.058
PM7_Electrophilicity_ev	7.523676748582231
OPENEYE_Name	cyclopropyl-[4-[3-[(1~{S},2~{R},4~{S})-5-(furan-2-carbonyl)-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone
SMILES	c1cc(oc1)C(=O)N2CC3CC2C[NH+]3CCCOc4ccc(cc4)C(=O)C5CC5
Canonical_SMILES	O=C(c1ccc(cc1)OCCC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ccco1)C1CC1
InChI	1/C23H26N2O4/c26-22(16-4-5-16)17-6-8-20(9-7-17)28-12-2-10-24-14-19-13-18(24)15-25(19)23(27)21-3-1-11-29-21/h1,3,6-9,11,16,18-19H,2,4-5,10,12-15H2/p+1/fC23H27N2O4/h24H/q+1
InChI_3D	1S/C23H26N2O4/c26-22(16-4-5-16)17-6-8-20(9-7-17)28-12-2-10-24-14-19-13-18(24)15-25(19)23(27)21-3-1-11-29-21/h1,3,6-9,11,16,18-19H,2,4-5,10,12-15H2/p+1/t18-,19-/m0/s1
AuxInfo	1/1/N:1,21,6,13,14,2,3,4,5,22,7,23,15,17,16,18,8,19,20,9,10,11,12,25,24,26,27,29,28/E:(4,5)(6,7)(8,9)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s8;s10;;s13;;;;s11s13s14;s15s16;s15s17;;s21;s21;s12s16s20;s17s19s22;d11;d12;s7s10;s9s23;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s25;/rC:1.3743,-3.0394,0;-1.1249,6.8514,0;-2.4584,7.9614,0;-1.768,6.0789,0;-3.1015,7.1889,0;1.6803,-2.0858,0;.3743,-3.0404,0;-1.4734,7.7888,0;-2.7596,6.2437,0;.8693,-1.4981,0;-.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;-2.7079,3.5984,0;-2.3622,2.6601,0;-3.0536,4.5368,0;;-1.7572,1.018,0;.1519,8.3876,0;1.732,.0038,0;.0585,-2.0912,0;-3.3994,5.4751,0;1.6691,-3.4433,0;-.6321,6.7673,0;-2.6306,8.4309,0;-1.5938,5.6102,0;-3.594,7.2752,0;2.1555,-1.9302,0;.0821,-3.4461,0;.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;-3.1771,3.4256,0;-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	CHEMBL102853_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102853_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102853_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102853_p7.sdf