CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187680 (2529605)

Formula C₂₆H₂₂N₂O₃

MW 410.47

InChIKey NMZAFRVJHPOFGU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 4.0163

PSA 59.5

MR 119.683

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.91781

PM7_Total_Energy_ev -4747.06612

PM7_Electronic_Energy_ev -41057.88234

PM7_Dipole_Debye 8.4476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.414

PM7_LUMO_Energy_ev -1.106

PM7_COSMO_Area_square_ang 422.04

PM7_COSMO_Volue_cubic_ang 492.3

PM7_Electron_Affinity_ev 1.106

PM7_Ionization_Energy_ev 9.414

PM7_Energy_Gap_ev 8.308

PM7_Global_Hardness_ev 4.154

PM7_Global_Softness_ev 0.2407318247472316

PM7_Chemical_Potential_ev -5.26

PM7_Electronigativity_ev 5.26

PM7_Back_Donation_Energy_ev -1.0385

PM7_Electrophilicity_ev 3.330235917188252

OPENEYE_Name (3~{R})-1'-[1-[4-(4-pyridyl)phenyl]cyclopropanecarbonyl]spiro[isobenzofuran-3,3'-pyrrolidine]-1-one

SMILES c1ccc2c(c1)C(=O)OC23CCN(C3)C(=O)C4(CC4)c5ccc(cc5)c6ccncc6

Canonical_SMILES O=C1O[C@@]2(c3c1cccc3)CCN(C2)C(=O)C1(CC1)c1ccc(cc1)c1ccncc1

InChI 1/C26H22N2O3/c29-23-21-3-1-2-4-22(21)26(31-23)13-16-28(17-26)24(30)25(11-12-25)20-7-5-18(6-8-20)19-9-14-27-15-10-19/h1-10,14-15H,11-13,16-17H2

InChI_3D 1S/C26H22N2O3/c29-23-21-3-1-2-4-22(21)26(31-23)13-16-28(17-26)24(30)25(11-12-25)20-7-5-18(6-8-20)19-9-14-27-15-10-19/h1-10,14-15H,11-13,16-17H2/t26-/m0/s1

AuxInfo 1/0/N:1,2,5,6,3,4,7,8,9,10,20,21,22,11,12,23,24,13,14,16,15,17,18,19,25,26,27,28,29,30,31/E:(5,6)(7,8)(9,10)(11,12)(14,15)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;d9;s10;s3d4;s9d10s13;d5;s7d8;d6s15;s15;;;s20;;s22;;s16s19s20s21;s17s22s24;s11d12;s19s23s24;d18;d19;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:3.5764,-10.2216,0;2.6153,-9.9452,0;.8675,-1.4975,0;-.8675,-1.4975,0;4.2962,-9.5274,0;2.3741,-8.9748,0;.8675,-2.5027,0;-.8675,-2.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;4.055,-8.557,0;0,-3.0104,0;3.0939,-8.2806,0;4.6148,-7.7283,0;1.7232,-5.0655,0;-.9865,-4.9351,0;-.344,-5.7014,0;2.1198,-7.6226,0;1.5047,-6.8341,0;3.0256,-6.2818,0;0,-4.7604,0;3.0598,-7.2812,0;0,2.0104,0;2.0645,-6.0055,0;5.6142,-7.6942,0;2.3665,-4.3,0;3.9997,-6.9399,0;3.697,-10.7068,0;2.2554,-10.2923,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;4.7768,-9.6656,0;1.8936,-8.8366,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4195,-5.1851,0;-1.1577,-4.4653,0;.0887,-5.9518,0;-.6657,-6.0842,0;1.6956,-7.8872,0;2.3387,-8.0721,0;1.122,-6.5124,0;1.1448,-7.1812,0;3.5244,-6.317,0;3.1128,-5.7895,0;

Duplicates CHEMBL5187680

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187680.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187680.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187680.sdf

Formula	C₂₆H₂₂N₂O₃
MW	410.47
InChIKey	NMZAFRVJHPOFGU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	4.0163
PSA	59.5
MR	119.683
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.91781
PM7_Total_Energy_ev	-4747.06612
PM7_Electronic_Energy_ev	-41057.88234
PM7_Dipole_Debye	8.4476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.414
PM7_LUMO_Energy_ev	-1.106
PM7_COSMO_Area_square_ang	422.04
PM7_COSMO_Volue_cubic_ang	492.3
PM7_Electron_Affinity_ev	1.106
PM7_Ionization_Energy_ev	9.414
PM7_Energy_Gap_ev	8.308
PM7_Global_Hardness_ev	4.154
PM7_Global_Softness_ev	0.2407318247472316
PM7_Chemical_Potential_ev	-5.26
PM7_Electronigativity_ev	5.26
PM7_Back_Donation_Energy_ev	-1.0385
PM7_Electrophilicity_ev	3.330235917188252
OPENEYE_Name	(3~{R})-1'-[1-[4-(4-pyridyl)phenyl]cyclopropanecarbonyl]spiro[isobenzofuran-3,3'-pyrrolidine]-1-one
SMILES	c1ccc2c(c1)C(=O)OC23CCN(C3)C(=O)C4(CC4)c5ccc(cc5)c6ccncc6
Canonical_SMILES	O=C1O[C@@]2(c3c1cccc3)CCN(C2)C(=O)C1(CC1)c1ccc(cc1)c1ccncc1
InChI	1/C26H22N2O3/c29-23-21-3-1-2-4-22(21)26(31-23)13-16-28(17-26)24(30)25(11-12-25)20-7-5-18(6-8-20)19-9-14-27-15-10-19/h1-10,14-15H,11-13,16-17H2
InChI_3D	1S/C26H22N2O3/c29-23-21-3-1-2-4-22(21)26(31-23)13-16-28(17-26)24(30)25(11-12-25)20-7-5-18(6-8-20)19-9-14-27-15-10-19/h1-10,14-15H,11-13,16-17H2/t26-/m0/s1
AuxInfo	1/0/N:1,2,5,6,3,4,7,8,9,10,20,21,22,11,12,23,24,13,14,16,15,17,18,19,25,26,27,28,29,30,31/E:(5,6)(7,8)(9,10)(11,12)(14,15)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;d9;s10;s3d4;s9d10s13;d5;s7d8;d6s15;s15;;;s20;;s22;;s16s19s20s21;s17s22s24;s11d12;s19s23s24;d18;d19;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:3.5764,-10.2216,0;2.6153,-9.9452,0;.8675,-1.4975,0;-.8675,-1.4975,0;4.2962,-9.5274,0;2.3741,-8.9748,0;.8675,-2.5027,0;-.8675,-2.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;4.055,-8.557,0;0,-3.0104,0;3.0939,-8.2806,0;4.6148,-7.7283,0;1.7232,-5.0655,0;-.9865,-4.9351,0;-.344,-5.7014,0;2.1198,-7.6226,0;1.5047,-6.8341,0;3.0256,-6.2818,0;0,-4.7604,0;3.0598,-7.2812,0;0,2.0104,0;2.0645,-6.0055,0;5.6142,-7.6942,0;2.3665,-4.3,0;3.9997,-6.9399,0;3.697,-10.7068,0;2.2554,-10.2923,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;4.7768,-9.6656,0;1.8936,-8.8366,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4195,-5.1851,0;-1.1577,-4.4653,0;.0887,-5.9518,0;-.6657,-6.0842,0;1.6956,-7.8872,0;2.3387,-8.0721,0;1.122,-6.5124,0;1.1448,-7.1812,0;3.5244,-6.317,0;3.1128,-5.7895,0;
Duplicates	CHEMBL5187680
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187680.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187680.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187680.sdf