CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17052_p7 (13307)

Formula C₃₂H₃₃N₄O₃

MW 521.64

InChIKey ATQMRMGXINTJHV-ZERMWVBUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 7

Number_Bonds 78

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.38

logP 5.7962

PSA 72.9

MR 158.926

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.3443

PM7_Total_Energy_ev -5998.43081

PM7_Electronic_Energy_ev -56635.08163

PM7_Dipole_Debye 33.75777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.587

PM7_LUMO_Energy_ev -3.753

PM7_COSMO_Area_square_ang 530.25

PM7_COSMO_Volue_cubic_ang 632.25

PM7_Electron_Affinity_ev 3.753

PM7_Ionization_Energy_ev 10.587

PM7_Energy_Gap_ev 6.834

PM7_Global_Hardness_ev 3.417

PM7_Global_Softness_ev 0.292654375182909

PM7_Chemical_Potential_ev -7.17

PM7_Electronigativity_ev 7.17

PM7_Back_Donation_Energy_ev -0.85425

PM7_Electrophilicity_ev 7.522519754170325

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'-piperidin-1-ium]-5-yl)methanone

SMILES c1cc(c(cc1c2nc(on2)C)C)c3ccc(cc3)C(=O)N4c5cc6c(cc5CC4)OCC67CC[NH+](CC7)C

Canonical_SMILES Cc1onc(n1)c1ccc(c(c1)C)c1ccc(cc1)C(=O)N1CCc2c1cc1c(c2)OC[C@@]21CC[N@H+](CC2)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/p+1/fC32H33N4O3/h35H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:1.5816,-.7078,0;2.172,-1.515,0;2.39,-4.7596,0;3.7904,-3.7353,0;2.9835,-5.5709,0;4.3838,-4.5466,0;.1782,-1.7281,0;6.0943,-8.8651,0;4.7608,-10.3557,0;2.7965,-3.8459,0;.5868,-.8097,0;1.7634,-2.4334,0;3.9834,-5.4686,0;6.4063,-9.8152,0;4.4487,-9.4056,0;.7644,-2.5446,0;5.1155,-8.6603,0;5.7396,-10.5605,0;;-1.308,.9518,0;5.0165,-6.8811,0;3.5339,-9.0018,0;8.1888,-10.7162,0;7.318,-9.219,0;3.6352,-8.0069,0;9.0532,-10.2135,0;8.1824,-8.7162,0;7.2198,-11.2138,0;7.3212,-10.219,0;.3579,-3.4583,0;-2.9726,1.4919,0;9.6433,-7.5671,0;-1.0015,0,0;.3118,.9518,0;4.6127,-7.7959,0;9.05,-9.2135,0;6.0107,-6.7734,0;-.5007,1.5426,0;6.2423,-11.4249,0;1.7849,-.251,0;2.6692,-1.4619,0;1.8928,-4.8127,0;3.9916,-3.2776,0;2.7802,-6.0278,0;4.8808,-4.4913,0;-.3192,-1.779,0;6.4276,-8.4925,0;4.4274,-10.7283,0;3.3809,-9.4778,0;3.0445,-8.8994,0;8.5114,-11.0982,0;7.8686,-11.1003,0;6.8258,-9.3074,0;7.1455,-8.7497,0;3.1352,-8.0085,0;3.5814,-7.5098,0;9.5453,-10.1251,0;9.2257,-10.6828,0;7.8598,-8.3342,0;8.5026,-8.3322,0;7.7198,-11.2122,0;7.2737,-11.7109,0;.8147,-3.6615,0;-.099,-3.255,0;.1546,-3.9151,0;-3.1269,1.0163,0;-2.8183,1.9675,0;-3.4482,1.6462,0;9.1729,-7.3976,0;10.1137,-7.7366,0;9.8128,-7.0967,0;9.5427,-9.2987,0;

Duplicates DB17052_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17052_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17052_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17052_p7.sdf

Formula	C₃₂H₃₃N₄O₃
MW	521.64
InChIKey	ATQMRMGXINTJHV-ZERMWVBUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	7
Number_Bonds	78
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.38
logP	5.7962
PSA	72.9
MR	158.926
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.3443
PM7_Total_Energy_ev	-5998.43081
PM7_Electronic_Energy_ev	-56635.08163
PM7_Dipole_Debye	33.75777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.587
PM7_LUMO_Energy_ev	-3.753
PM7_COSMO_Area_square_ang	530.25
PM7_COSMO_Volue_cubic_ang	632.25
PM7_Electron_Affinity_ev	3.753
PM7_Ionization_Energy_ev	10.587
PM7_Energy_Gap_ev	6.834
PM7_Global_Hardness_ev	3.417
PM7_Global_Softness_ev	0.292654375182909
PM7_Chemical_Potential_ev	-7.17
PM7_Electronigativity_ev	7.17
PM7_Back_Donation_Energy_ev	-0.85425
PM7_Electrophilicity_ev	7.522519754170325
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'-piperidin-1-ium]-5-yl)methanone
SMILES	c1cc(c(cc1c2nc(on2)C)C)c3ccc(cc3)C(=O)N4c5cc6c(cc5CC4)OCC67CC[NH+](CC7)C
Canonical_SMILES	Cc1onc(n1)c1ccc(c(c1)C)c1ccc(cc1)C(=O)N1CCc2c1cc1c(c2)OC[C@@]21CC[N@H+](CC2)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/p+1/fC32H33N4O3/h35H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:1.5816,-.7078,0;2.172,-1.515,0;2.39,-4.7596,0;3.7904,-3.7353,0;2.9835,-5.5709,0;4.3838,-4.5466,0;.1782,-1.7281,0;6.0943,-8.8651,0;4.7608,-10.3557,0;2.7965,-3.8459,0;.5868,-.8097,0;1.7634,-2.4334,0;3.9834,-5.4686,0;6.4063,-9.8152,0;4.4487,-9.4056,0;.7644,-2.5446,0;5.1155,-8.6603,0;5.7396,-10.5605,0;;-1.308,.9518,0;5.0165,-6.8811,0;3.5339,-9.0018,0;8.1888,-10.7162,0;7.318,-9.219,0;3.6352,-8.0069,0;9.0532,-10.2135,0;8.1824,-8.7162,0;7.2198,-11.2138,0;7.3212,-10.219,0;.3579,-3.4583,0;-2.9726,1.4919,0;9.6433,-7.5671,0;-1.0015,0,0;.3118,.9518,0;4.6127,-7.7959,0;9.05,-9.2135,0;6.0107,-6.7734,0;-.5007,1.5426,0;6.2423,-11.4249,0;1.7849,-.251,0;2.6692,-1.4619,0;1.8928,-4.8127,0;3.9916,-3.2776,0;2.7802,-6.0278,0;4.8808,-4.4913,0;-.3192,-1.779,0;6.4276,-8.4925,0;4.4274,-10.7283,0;3.3809,-9.4778,0;3.0445,-8.8994,0;8.5114,-11.0982,0;7.8686,-11.1003,0;6.8258,-9.3074,0;7.1455,-8.7497,0;3.1352,-8.0085,0;3.5814,-7.5098,0;9.5453,-10.1251,0;9.2257,-10.6828,0;7.8598,-8.3342,0;8.5026,-8.3322,0;7.7198,-11.2122,0;7.2737,-11.7109,0;.8147,-3.6615,0;-.099,-3.255,0;.1546,-3.9151,0;-3.1269,1.0163,0;-2.8183,1.9675,0;-3.4482,1.6462,0;9.1729,-7.3976,0;10.1137,-7.7366,0;9.8128,-7.0967,0;9.5427,-9.2987,0;
Duplicates	DB17052_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17052_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17052_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17052_p7.sdf