CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102853_p0 (2963)

Formula C₂₃H₂₆N₂O₄

MW 394.47

InChIKey CEIWOAFDGZPVTP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 3.1159

PSA 62.99

MR 115.653

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.80783

PM7_Total_Energy_ev -4726.65473

PM7_Electronic_Energy_ev -38935.29209

PM7_Dipole_Debye 1.87498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.196

PM7_LUMO_Energy_ev -0.348

PM7_COSMO_Area_square_ang 422.16

PM7_COSMO_Volue_cubic_ang 479.92

PM7_Electron_Affinity_ev 0.348

PM7_Ionization_Energy_ev 9.196

PM7_Energy_Gap_ev 8.848

PM7_Global_Hardness_ev 4.424

PM7_Global_Softness_ev 0.22603978300180833

PM7_Chemical_Potential_ev -4.772

PM7_Electronigativity_ev 4.772

PM7_Back_Donation_Energy_ev -1.106

PM7_Electrophilicity_ev 2.5736871609403256

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

SMILES c1cc(oc1)C(=O)N2CC3CC2CN3CCCOc4ccc(cc4)C(=O)C5CC5

Canonical_SMILES O=C(c1ccc(cc1)OCCCN1C[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

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/t18-,19-/m0/s1

AuxInfo 1/0/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)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.3743,-3.0394,0;-4.3671,5.5232,0;-6.1021,5.5181,0;-4.3641,4.518,0;-6.0991,4.5129,0;1.6803,-2.0858,0;.3743,-3.0404,0;-5.2361,6.0182,0;-5.2301,4.0078,0;.8693,-1.4981,0;-5.239,7.0181,0;.8671,-.4981,0;-5.7673,8.4583,0;-6.7517,8.2821,0;-.4473,.4988,0;0,1.018,0;-1.7572,0,0;-6.1065,7.5156,0;-.8786,1.5322,0;-.8638,-.5038,0;-3.4922,2.0129,0;-2.6247,1.5154,0;-4.3597,2.5103,0;;-1.7572,1.018,0;-4.3745,7.5207,0;1.732,.0038,0;.0585,-2.0912,0;-5.2272,3.0078,0;1.6691,-3.4433,0;-3.9352,5.7751,0;-6.5355,5.7674,0;-3.9297,4.2706,0;-6.5322,4.2629,0;2.1555,-1.9302,0;.0821,-3.4461,0;-5.7688,8.9583,0;-5.2746,8.3731,0;-7.1842,8.0313,0;-6.9237,8.7516,0;-.0511,.8038,0;-.0506,.1945,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-6.4271,7.1318,0;-.8786,2.0322,0;-.8602,-1.0038,0;-3.7409,1.5791,0;-3.2435,2.4466,0;-2.376,1.9492,0;-2.8734,1.0817,0;-4.6084,2.0766,0;-4.111,2.9441,0;

Duplicates CHEMBL102853_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102853_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102853_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102853_p0.sdf

Formula	C₂₃H₂₆N₂O₄
MW	394.47
InChIKey	CEIWOAFDGZPVTP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	3.1159
PSA	62.99
MR	115.653
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.80783
PM7_Total_Energy_ev	-4726.65473
PM7_Electronic_Energy_ev	-38935.29209
PM7_Dipole_Debye	1.87498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.196
PM7_LUMO_Energy_ev	-0.348
PM7_COSMO_Area_square_ang	422.16
PM7_COSMO_Volue_cubic_ang	479.92
PM7_Electron_Affinity_ev	0.348
PM7_Ionization_Energy_ev	9.196
PM7_Energy_Gap_ev	8.848
PM7_Global_Hardness_ev	4.424
PM7_Global_Softness_ev	0.22603978300180833
PM7_Chemical_Potential_ev	-4.772
PM7_Electronigativity_ev	4.772
PM7_Back_Donation_Energy_ev	-1.106
PM7_Electrophilicity_ev	2.5736871609403256
OPENEYE_Name	cyclopropyl-[4-[3-[(1~{S},2~{R},4~{S})-5-(furan-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone
SMILES	c1cc(oc1)C(=O)N2CC3CC2CN3CCCOc4ccc(cc4)C(=O)C5CC5
Canonical_SMILES	O=C(c1ccc(cc1)OCCCN1C[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
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/t18-,19-/m0/s1
AuxInfo	1/0/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)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.3743,-3.0394,0;-4.3671,5.5232,0;-6.1021,5.5181,0;-4.3641,4.518,0;-6.0991,4.5129,0;1.6803,-2.0858,0;.3743,-3.0404,0;-5.2361,6.0182,0;-5.2301,4.0078,0;.8693,-1.4981,0;-5.239,7.0181,0;.8671,-.4981,0;-5.7673,8.4583,0;-6.7517,8.2821,0;-.4473,.4988,0;0,1.018,0;-1.7572,0,0;-6.1065,7.5156,0;-.8786,1.5322,0;-.8638,-.5038,0;-3.4922,2.0129,0;-2.6247,1.5154,0;-4.3597,2.5103,0;;-1.7572,1.018,0;-4.3745,7.5207,0;1.732,.0038,0;.0585,-2.0912,0;-5.2272,3.0078,0;1.6691,-3.4433,0;-3.9352,5.7751,0;-6.5355,5.7674,0;-3.9297,4.2706,0;-6.5322,4.2629,0;2.1555,-1.9302,0;.0821,-3.4461,0;-5.7688,8.9583,0;-5.2746,8.3731,0;-7.1842,8.0313,0;-6.9237,8.7516,0;-.0511,.8038,0;-.0506,.1945,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-6.4271,7.1318,0;-.8786,2.0322,0;-.8602,-1.0038,0;-3.7409,1.5791,0;-3.2435,2.4466,0;-2.376,1.9492,0;-2.8734,1.0817,0;-4.6084,2.0766,0;-4.111,2.9441,0;
Duplicates	CHEMBL102853_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102853_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102853_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102853_p0.sdf