CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12101_p0 (9836)

Formula C₂₅H₂₇N₃O₅

MW 449.51

InChIKey IXZOHGPZAQLIBH-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 2.0634

PSA 88.18

MR 131.485

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.7297

PM7_Total_Energy_ev -5469.8565

PM7_Electronic_Energy_ev -47195.32398

PM7_Dipole_Debye 7.2877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.103

PM7_LUMO_Energy_ev -0.694

PM7_COSMO_Area_square_ang 459.86

PM7_COSMO_Volue_cubic_ang 528.99

PM7_Electron_Affinity_ev 0.694

PM7_Ionization_Energy_ev 9.103

PM7_Energy_Gap_ev 8.409

PM7_Global_Hardness_ev 4.2045

PM7_Global_Softness_ev 0.23784040908550363

PM7_Chemical_Potential_ev -4.8985

PM7_Electronigativity_ev 4.8985

PM7_Back_Donation_Energy_ev -1.051125

PM7_Electrophilicity_ev 2.8535262516351527

OPENEYE_Name (3~{S})-3-[4-[[4-(morpholinomethyl)phenyl]methoxy]-1-oxo-isoindolin-2-yl]piperidine-2,6-dione

SMILES c1cc2c(c(c1)OCc3ccc(cc3)CN4CCOCC4)CN(C2=O)C5C(=O)NC(=O)CC5

Canonical_SMILES O=C1CC[C@@H](C(=O)N1)N1Cc2c(C1=O)cccc2OCc1ccc(cc1)CN1CCOCC1

InChI 1/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/f/h26H

InChI_3D 1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1

AuxInfo 1/1/N:1,2,7,3,4,5,6,18,17,19,20,21,22,24,16,25,10,11,8,9,23,12,14,15,13,26,28,27,30,31,29,32,33/E:(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;d8;s3d4;s5d6;d7s9;s8;;;s9;s14;s17;;;s19;s20;s15s18;s10;s11;s14s15;s13s16s23;s19s20s24;d13;d14;d15;s21s22;s12s25;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;/rC:;.868,-.4979,0;-1.7405,5.0214,0;-2.608,3.5189,0;-.87,4.5188,0;-1.7375,3.0163,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;-2.6051,4.5189,0;-.8641,3.5137,0;.868,1.5137,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;-5.2018,5.0164,0;-4.3343,6.5189,0;-6.0723,5.519,0;-5.2048,7.0215,0;5.0358,.5023,0;-3.4711,5.0189,0;.002,3.0137,0;6.7536,.2013,0;3.2858,.5022,0;-4.3372,5.5189,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-6.0782,6.5241,0;.868,2.5137,0;-.4327,-.2506,0;.8677,-.9979,0;-1.7412,5.5214,0;-3.0414,3.2695,0;-.4377,4.7701,0;-1.739,2.5163,0;-.4337,1.2545,0;2.4905,1.7736,0;3.1268,1.5668,0;5.2419,-1.4491,0;5.8749,-1.5629,0;4.3935,-.3113,0;4.6119,-.915,0;-4.8796,4.634,0;-5.5228,4.633,0;-4.1628,6.9886,0;-3.842,6.4312,0;-6.2424,5.0488,0;-6.565,5.6039,0;-5.5247,7.4058,0;-4.8826,7.4039,0;4.9494,.9948,0;-3.7211,4.5859,0;-3.2211,5.4519,0;.252,3.4467,0;-.248,2.5807,0;7.2238,.3715,0;

Duplicates DB12101_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12101_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12101_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12101_p0.sdf

Formula	C₂₅H₂₇N₃O₅
MW	449.51
InChIKey	IXZOHGPZAQLIBH-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	2.0634
PSA	88.18
MR	131.485
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.7297
PM7_Total_Energy_ev	-5469.8565
PM7_Electronic_Energy_ev	-47195.32398
PM7_Dipole_Debye	7.2877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.103
PM7_LUMO_Energy_ev	-0.694
PM7_COSMO_Area_square_ang	459.86
PM7_COSMO_Volue_cubic_ang	528.99
PM7_Electron_Affinity_ev	0.694
PM7_Ionization_Energy_ev	9.103
PM7_Energy_Gap_ev	8.409
PM7_Global_Hardness_ev	4.2045
PM7_Global_Softness_ev	0.23784040908550363
PM7_Chemical_Potential_ev	-4.8985
PM7_Electronigativity_ev	4.8985
PM7_Back_Donation_Energy_ev	-1.051125
PM7_Electrophilicity_ev	2.8535262516351527
OPENEYE_Name	(3~{S})-3-[4-[[4-(morpholinomethyl)phenyl]methoxy]-1-oxo-isoindolin-2-yl]piperidine-2,6-dione
SMILES	c1cc2c(c(c1)OCc3ccc(cc3)CN4CCOCC4)CN(C2=O)C5C(=O)NC(=O)CC5
Canonical_SMILES	O=C1CC[C@@H](C(=O)N1)N1Cc2c(C1=O)cccc2OCc1ccc(cc1)CN1CCOCC1
InChI	1/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/f/h26H
InChI_3D	1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1
AuxInfo	1/1/N:1,2,7,3,4,5,6,18,17,19,20,21,22,24,16,25,10,11,8,9,23,12,14,15,13,26,28,27,30,31,29,32,33/E:(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;d8;s3d4;s5d6;d7s9;s8;;;s9;s14;s17;;;s19;s20;s15s18;s10;s11;s14s15;s13s16s23;s19s20s24;d13;d14;d15;s21s22;s12s25;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;/rC:;.868,-.4979,0;-1.7405,5.0214,0;-2.608,3.5189,0;-.87,4.5188,0;-1.7375,3.0163,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;-2.6051,4.5189,0;-.8641,3.5137,0;.868,1.5137,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;-5.2018,5.0164,0;-4.3343,6.5189,0;-6.0723,5.519,0;-5.2048,7.0215,0;5.0358,.5023,0;-3.4711,5.0189,0;.002,3.0137,0;6.7536,.2013,0;3.2858,.5022,0;-4.3372,5.5189,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-6.0782,6.5241,0;.868,2.5137,0;-.4327,-.2506,0;.8677,-.9979,0;-1.7412,5.5214,0;-3.0414,3.2695,0;-.4377,4.7701,0;-1.739,2.5163,0;-.4337,1.2545,0;2.4905,1.7736,0;3.1268,1.5668,0;5.2419,-1.4491,0;5.8749,-1.5629,0;4.3935,-.3113,0;4.6119,-.915,0;-4.8796,4.634,0;-5.5228,4.633,0;-4.1628,6.9886,0;-3.842,6.4312,0;-6.2424,5.0488,0;-6.565,5.6039,0;-5.5247,7.4058,0;-4.8826,7.4039,0;4.9494,.9948,0;-3.7211,4.5859,0;-3.2211,5.4519,0;.252,3.4467,0;-.248,2.5807,0;7.2238,.3715,0;
Duplicates	DB12101_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12101_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12101_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12101_p0.sdf