CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17052_p0 (13306)

Formula C₃₂H₃₂N₄O₃

MW 520.63

InChIKey ATQMRMGXINTJHV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 7

Number_Bonds 77

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.38

logP 5.582

PSA 71.7

MR 157.963

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.36948

PM7_Total_Energy_ev -5991.10033

PM7_Electronic_Energy_ev -56123.03259

PM7_Dipole_Debye 5.00305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.184

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 527.23

PM7_COSMO_Volue_cubic_ang 627.01

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 8.184

PM7_Energy_Gap_ev 7.321

PM7_Global_Hardness_ev 3.6605

PM7_Global_Softness_ev 0.2731867231252561

PM7_Chemical_Potential_ev -4.5235

PM7_Electronigativity_ev 4.5235

PM7_Back_Donation_Energy_ev -0.915125

PM7_Electrophilicity_ev 2.794980501297637

OPENEYE_Name [4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-(1'-methylspiro[6,7-dihydro-2~{H}-furo[2,3-f]indole-3,4'-piperidine]-5-yl)methanone

SMILES c1cc(c(cc1c2nc(on2)C)C)c3ccc(cc3)C(=O)N4c5cc6c(cc5CC4)OCC67CCN(CC7)C

Canonical_SMILES CN1CCC2(CC1)COc1c2cc2c(c1)CCN2C(=O)c1ccc(cc1)c1ccc(cc1C)c1noc(n1)C

InChI 1/C32H32N4O3/c1-20-16-25(30-33-21(2)39-34-30)8-9-26(20)22-4-6-23(7-5-22)31(37)36-13-10-24-17-29-27(18-28(24)36)32(19-38-29)11-14-35(3)15-12-32/h4-9,16-18H,10-15,19H2,1-3H3

InChI_3D 1S/C32H32N4O3/c1-20-16-25(30-33-21(2)39-34-30)8-9-26(20)22-4-6-23(7-5-22)31(37)36-13-10-24-17-29-27(18-28(24)36)32(19-38-29)11-14-35(3)15-12-32/h4-9,16-18H,10-15,19H2,1-3H3

AuxInfo 1/0/N:30,31,32,3,4,5,6,1,2,22,23,24,25,26,27,7,9,8,28,16,20,10,13,15,11,12,14,17,18,19,21,29,33,34,36,35,37,39,38/E:(4,5)(6,7)(11,12)(14,15)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;s3d4;s1d7;s2s10;s5d6;d8;s9;s7d12;s8d15;d9s14;s11;;s13;s15;;;s22;s23;s24;;s14s23s24s28;s16;s20;;s19d20;d19;s17s21s25;s26s27s32;d21;s20s34;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;/rC:.1803,-1.7234,0;.7636,-2.5357,0;3.779,-3.753,0;2.3697,-4.7649,0;4.3653,-4.5695,0;2.956,-5.5814,0;1.5868,-.7073,0;6.5274,-8.5512,0;8.359,-7.748,0;2.7842,-3.8548,0;.5868,-.8097,0;1.7635,-2.4333,0;3.9568,-5.4879,0;7.3331,-9.1436,0;7.5533,-7.1557,0;2.1802,-1.5186,0;6.6375,-7.5573,0;8.2489,-8.7419,0;;-1.308,.9518,0;4.9774,-6.9094,0;7.4543,-6.1606,0;7.6345,-11.1179,0;6.4827,-9.8243,0;6.4774,-5.9472,0;6.8876,-11.7829,0;5.7358,-10.4893,0;8.409,-10.352,0;7.432,-10.1386,0;3.175,-1.4167,0;-2.9726,1.4919,0;5.1914,-12.1335,0;-1.0015,0,0;.3118,.9518,0;5.9725,-6.8104,0;5.9383,-11.4685,0;4.5656,-7.8206,0;-.5007,1.5426,0;8.9138,-9.4888,0;-.3171,-1.7743,0;.5583,-2.9916,0;3.9843,-3.297,0;1.8721,-4.8136,0;4.8627,-4.5186,0;2.7487,-6.0364,0;1.79,-.2505,0;6.0695,-8.752,0;8.8169,-7.5472,0;7.9543,-6.1634,0;7.5094,-5.6637,0;7.897,-11.5434,0;8.0991,-10.9332,0;6.7199,-9.3841,0;6.0904,-9.5143,0;6.6345,-5.4726,0;6.0217,-5.7413,0;6.6504,-12.223,0;7.2798,-12.0929,0;5.4733,-10.0637,0;5.2712,-10.674,0;8.2518,-10.8267,0;8.8646,-10.558,0;3.226,-1.9141,0;3.1241,-.9193,0;3.6724,-1.3657,0;-3.1269,1.0163,0;-2.8183,1.9675,0;-3.4482,1.6462,0;4.8589,-11.7601,0;5.5238,-12.5069,0;4.8179,-12.466,0;

Duplicates DB17052_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17052_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17052_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17052_p0.sdf

Formula	C₃₂H₃₂N₄O₃
MW	520.63
InChIKey	ATQMRMGXINTJHV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	7
Number_Bonds	77
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.38
logP	5.582
PSA	71.7
MR	157.963
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.36948
PM7_Total_Energy_ev	-5991.10033
PM7_Electronic_Energy_ev	-56123.03259
PM7_Dipole_Debye	5.00305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.184
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	527.23
PM7_COSMO_Volue_cubic_ang	627.01
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	8.184
PM7_Energy_Gap_ev	7.321
PM7_Global_Hardness_ev	3.6605
PM7_Global_Softness_ev	0.2731867231252561
PM7_Chemical_Potential_ev	-4.5235
PM7_Electronigativity_ev	4.5235
PM7_Back_Donation_Energy_ev	-0.915125
PM7_Electrophilicity_ev	2.794980501297637
OPENEYE_Name	[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-(1'-methylspiro[6,7-dihydro-2~{H}-furo[2,3-f]indole-3,4'-piperidine]-5-yl)methanone
SMILES	c1cc(c(cc1c2nc(on2)C)C)c3ccc(cc3)C(=O)N4c5cc6c(cc5CC4)OCC67CCN(CC7)C
Canonical_SMILES	CN1CCC2(CC1)COc1c2cc2c(c1)CCN2C(=O)c1ccc(cc1)c1ccc(cc1C)c1noc(n1)C
InChI	1/C32H32N4O3/c1-20-16-25(30-33-21(2)39-34-30)8-9-26(20)22-4-6-23(7-5-22)31(37)36-13-10-24-17-29-27(18-28(24)36)32(19-38-29)11-14-35(3)15-12-32/h4-9,16-18H,10-15,19H2,1-3H3
InChI_3D	1S/C32H32N4O3/c1-20-16-25(30-33-21(2)39-34-30)8-9-26(20)22-4-6-23(7-5-22)31(37)36-13-10-24-17-29-27(18-28(24)36)32(19-38-29)11-14-35(3)15-12-32/h4-9,16-18H,10-15,19H2,1-3H3
AuxInfo	1/0/N:30,31,32,3,4,5,6,1,2,22,23,24,25,26,27,7,9,8,28,16,20,10,13,15,11,12,14,17,18,19,21,29,33,34,36,35,37,39,38/E:(4,5)(6,7)(11,12)(14,15)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;s3d4;s1d7;s2s10;s5d6;d8;s9;s7d12;s8d15;d9s14;s11;;s13;s15;;;s22;s23;s24;;s14s23s24s28;s16;s20;;s19d20;d19;s17s21s25;s26s27s32;d21;s20s34;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;/rC:.1803,-1.7234,0;.7636,-2.5357,0;3.779,-3.753,0;2.3697,-4.7649,0;4.3653,-4.5695,0;2.956,-5.5814,0;1.5868,-.7073,0;6.5274,-8.5512,0;8.359,-7.748,0;2.7842,-3.8548,0;.5868,-.8097,0;1.7635,-2.4333,0;3.9568,-5.4879,0;7.3331,-9.1436,0;7.5533,-7.1557,0;2.1802,-1.5186,0;6.6375,-7.5573,0;8.2489,-8.7419,0;;-1.308,.9518,0;4.9774,-6.9094,0;7.4543,-6.1606,0;7.6345,-11.1179,0;6.4827,-9.8243,0;6.4774,-5.9472,0;6.8876,-11.7829,0;5.7358,-10.4893,0;8.409,-10.352,0;7.432,-10.1386,0;3.175,-1.4167,0;-2.9726,1.4919,0;5.1914,-12.1335,0;-1.0015,0,0;.3118,.9518,0;5.9725,-6.8104,0;5.9383,-11.4685,0;4.5656,-7.8206,0;-.5007,1.5426,0;8.9138,-9.4888,0;-.3171,-1.7743,0;.5583,-2.9916,0;3.9843,-3.297,0;1.8721,-4.8136,0;4.8627,-4.5186,0;2.7487,-6.0364,0;1.79,-.2505,0;6.0695,-8.752,0;8.8169,-7.5472,0;7.9543,-6.1634,0;7.5094,-5.6637,0;7.897,-11.5434,0;8.0991,-10.9332,0;6.7199,-9.3841,0;6.0904,-9.5143,0;6.6345,-5.4726,0;6.0217,-5.7413,0;6.6504,-12.223,0;7.2798,-12.0929,0;5.4733,-10.0637,0;5.2712,-10.674,0;8.2518,-10.8267,0;8.8646,-10.558,0;3.226,-1.9141,0;3.1241,-.9193,0;3.6724,-1.3657,0;-3.1269,1.0163,0;-2.8183,1.9675,0;-3.4482,1.6462,0;4.8589,-11.7601,0;5.5238,-12.5069,0;4.8179,-12.466,0;
Duplicates	DB17052_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17052_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17052_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17052_p0.sdf