CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01529_p0 (1735)

Formula C₂₅H₃₂N₂O₂

MW 392.54

InChIKey INUNXTSAACVKJS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 3.4392

PSA 32.78

MR 124.141

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.41604

PM7_Total_Energy_ev -4464.35932

PM7_Electronic_Energy_ev -43345.02391

PM7_Dipole_Debye 4.33816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.81

PM7_LUMO_Energy_ev -0.032

PM7_COSMO_Area_square_ang 396.95

PM7_COSMO_Volue_cubic_ang 506.23

PM7_Electron_Affinity_ev 0.032

PM7_Ionization_Energy_ev 8.81

PM7_Energy_Gap_ev 8.778

PM7_Global_Hardness_ev 4.389

PM7_Global_Softness_ev 0.227842333105491

PM7_Chemical_Potential_ev -4.421

PM7_Electronigativity_ev 4.421

PM7_Back_Donation_Energy_ev -1.09725

PM7_Electrophilicity_ev 2.22661665527455

OPENEYE_Name (3~{S})-3-methyl-4-morpholino-2,2-diphenyl-1-pyrrolidin-1-yl-butan-1-one

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)N3CCCC3)C(C)CN4CCOCC4

Canonical_SMILES C[C@@H](C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1)CN1CCOCC1

InChI 1/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3

InChI_3D 1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3/t21-/m1/s1

AuxInfo 1/0/N:22,1,2,3,4,5,6,14,15,7,8,9,10,16,17,18,19,20,21,23,24,11,12,13,25,27,26,28,29/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(22,23)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;;;s18;s19;;;s22s23;s11s12s13s24;s13s16s17;s18s19s23;d13;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;/rC:-2.8929,-4.2475,0;.8675,-8.0079,0;-2.3954,-3.38,0;-2.3954,-5.115,0;0,-7.5104,0;1.735,-7.5104,0;-1.3902,-3.38,0;-1.3902,-5.115,0;0,-6.5052,0;1.735,-6.5052,0;-.8825,-4.2475,0;.8675,-5.9975,0;1.8675,-4.2475,0;3.9492,-1.6483,0;3.0826,-1.1462,0;3.7372,-2.6255,0;2.3357,-1.8134,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.8675,-3.2475,0;.8675,-2.2475,0;.8675,-3.2475,0;.8675,-4.2475,0;2.7425,-2.732,0;.8675,-.4975,0;2.3675,-5.1135,0;.8675,1.5129,0;-3.3929,-4.2475,0;.8675,-8.5079,0;-2.646,-2.9474,0;-2.646,-5.5477,0;-.4326,-7.761,0;2.1677,-7.761,0;-1.1415,-2.9463,0;-1.1415,-5.5487,0;-.4337,-6.2565,0;2.1688,-6.2565,0;4.1536,-1.192,0;4.4242,-1.8043,0;2.7121,-.8105,0;3.3774,-.7424,0;4.2344,-2.6788,0;3.7372,-3.1255,0;1.902,-2.0623,0;2.0431,-1.408,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.8675,-3.7475,0;1.8675,-2.7475,0;2.3675,-3.2475,0;1.3675,-2.2475,0;.3675,-2.2475,0;.3675,-3.2475,0;

Duplicates DB01529_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01529_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01529_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01529_p0.sdf

Formula	C₂₅H₃₂N₂O₂
MW	392.54
InChIKey	INUNXTSAACVKJS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	3.4392
PSA	32.78
MR	124.141
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.41604
PM7_Total_Energy_ev	-4464.35932
PM7_Electronic_Energy_ev	-43345.02391
PM7_Dipole_Debye	4.33816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.81
PM7_LUMO_Energy_ev	-0.032
PM7_COSMO_Area_square_ang	396.95
PM7_COSMO_Volue_cubic_ang	506.23
PM7_Electron_Affinity_ev	0.032
PM7_Ionization_Energy_ev	8.81
PM7_Energy_Gap_ev	8.778
PM7_Global_Hardness_ev	4.389
PM7_Global_Softness_ev	0.227842333105491
PM7_Chemical_Potential_ev	-4.421
PM7_Electronigativity_ev	4.421
PM7_Back_Donation_Energy_ev	-1.09725
PM7_Electrophilicity_ev	2.22661665527455
OPENEYE_Name	(3~{S})-3-methyl-4-morpholino-2,2-diphenyl-1-pyrrolidin-1-yl-butan-1-one
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)N3CCCC3)C(C)CN4CCOCC4
Canonical_SMILES	C[C@@H](C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1)CN1CCOCC1
InChI	1/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3
InChI_3D	1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3/t21-/m1/s1
AuxInfo	1/0/N:22,1,2,3,4,5,6,14,15,7,8,9,10,16,17,18,19,20,21,23,24,11,12,13,25,27,26,28,29/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(22,23)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;;;s18;s19;;;s22s23;s11s12s13s24;s13s16s17;s18s19s23;d13;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;/rC:-2.8929,-4.2475,0;.8675,-8.0079,0;-2.3954,-3.38,0;-2.3954,-5.115,0;0,-7.5104,0;1.735,-7.5104,0;-1.3902,-3.38,0;-1.3902,-5.115,0;0,-6.5052,0;1.735,-6.5052,0;-.8825,-4.2475,0;.8675,-5.9975,0;1.8675,-4.2475,0;3.9492,-1.6483,0;3.0826,-1.1462,0;3.7372,-2.6255,0;2.3357,-1.8134,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.8675,-3.2475,0;.8675,-2.2475,0;.8675,-3.2475,0;.8675,-4.2475,0;2.7425,-2.732,0;.8675,-.4975,0;2.3675,-5.1135,0;.8675,1.5129,0;-3.3929,-4.2475,0;.8675,-8.5079,0;-2.646,-2.9474,0;-2.646,-5.5477,0;-.4326,-7.761,0;2.1677,-7.761,0;-1.1415,-2.9463,0;-1.1415,-5.5487,0;-.4337,-6.2565,0;2.1688,-6.2565,0;4.1536,-1.192,0;4.4242,-1.8043,0;2.7121,-.8105,0;3.3774,-.7424,0;4.2344,-2.6788,0;3.7372,-3.1255,0;1.902,-2.0623,0;2.0431,-1.408,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.8675,-3.7475,0;1.8675,-2.7475,0;2.3675,-3.2475,0;1.3675,-2.2475,0;.3675,-2.2475,0;.3675,-3.2475,0;
Duplicates	DB01529_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01529_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01529_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01529_p0.sdf