CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06306_p0 (5780)

Formula C₂₄H₃₁N₃O₃

MW 409.53

InChIKey IFRGXKKQHBVPCQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 2.9383

PSA 67.25

MR 129.922

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.43519

PM7_Total_Energy_ev -4810.68196

PM7_Electronic_Energy_ev -41725.96289

PM7_Dipole_Debye 4.90421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.725

PM7_LUMO_Energy_ev -0.227

PM7_COSMO_Area_square_ang 442.32

PM7_COSMO_Volue_cubic_ang 514.09

PM7_Electron_Affinity_ev 0.227

PM7_Ionization_Energy_ev 8.725

PM7_Energy_Gap_ev 8.498

PM7_Global_Hardness_ev 4.249

PM7_Global_Softness_ev 0.2353494939985879

PM7_Chemical_Potential_ev -4.476

PM7_Electronigativity_ev 4.476

PM7_Back_Donation_Energy_ev -1.06225

PM7_Electrophilicity_ev 2.357563662038127

OPENEYE_Name (2,4-dihydroxy-5-isopropyl-phenyl)-[5-[(4-methylpiperazin-1-yl)methyl]isoindolin-2-yl]methanone

SMILES c1cc(cc2c1CN(C2)C(=O)c3cc(c(cc3O)O)C(C)C)CN4CCN(CC4)C

Canonical_SMILES CN1CCN(CC1)Cc1ccc2c(c1)CN(C2)C(=O)c1cc(C(C)C)c(cc1O)O

InChI 1/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3

InChI_3D 1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3

AuxInfo 1/0/N:20,21,22,2,1,16,17,18,19,4,3,5,23,14,15,24,9,7,8,10,6,12,11,13,26,27,25,30,29,28/E:(1,2)(6,7)(8,9)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1;s4d7;s2d4;s3;d5s6;s5d10;s6;s7;s8;;;s16;s17;;;;s9;s10s20s21;s13s14s15;s16s17s22;s18s19s23;d13;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s29;s30;/rC:.868,.5079,0;;6.1607,1.0092,0;.868,-1.5037,0;5.1607,2.7472,0;5.1607,1.0121,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;6.6633,1.8798,0;4.6581,1.8766,0;6.1658,2.7532,0;4.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;-2.6048,-3.5169,0;-3.4743,-2.0158,0;-1.735,-3.0132,0;-2.6046,-1.512,0;7.6662,2.8769,0;7.6604,.8769,0;-4.3354,-3.517,0;-.8653,-1.507,0;7.6633,1.8769,0;3.2858,-.5036,0;-3.4701,-3.0158,0;-1.7306,-2.0082,0;4.7859,-1.3695,0;3.6581,1.8751,0;7.0407,4.2688,0;.868,1.0079,0;-.4337,.2487,0;6.4101,.5758,0;.8677,-2.0037,0;4.9094,3.1794,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;-2.9263,-3.8998,0;-2.2832,-3.8998,0;-3.6464,-1.5463,0;-3.9664,-2.1042,0;-1.5643,-3.4831,0;-1.2424,-2.9276,0;-2.2852,-1.1273,0;-2.9272,-1.1301,0;7.1662,2.8783,0;8.1662,2.8754,0;7.6676,3.3769,0;7.1604,.8783,0;8.1604,.8754,0;7.6589,.3769,0;-4.5861,-3.0843,0;-4.0848,-3.9496,0;-4.7681,-3.7676,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;8.1633,1.8754,0;3.4075,2.3077,0;6.7907,4.7018,0;

Duplicates DB06306_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06306_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06306_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06306_p0.sdf

Formula	C₂₄H₃₁N₃O₃
MW	409.53
InChIKey	IFRGXKKQHBVPCQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	2.9383
PSA	67.25
MR	129.922
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.43519
PM7_Total_Energy_ev	-4810.68196
PM7_Electronic_Energy_ev	-41725.96289
PM7_Dipole_Debye	4.90421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.725
PM7_LUMO_Energy_ev	-0.227
PM7_COSMO_Area_square_ang	442.32
PM7_COSMO_Volue_cubic_ang	514.09
PM7_Electron_Affinity_ev	0.227
PM7_Ionization_Energy_ev	8.725
PM7_Energy_Gap_ev	8.498
PM7_Global_Hardness_ev	4.249
PM7_Global_Softness_ev	0.2353494939985879
PM7_Chemical_Potential_ev	-4.476
PM7_Electronigativity_ev	4.476
PM7_Back_Donation_Energy_ev	-1.06225
PM7_Electrophilicity_ev	2.357563662038127
OPENEYE_Name	(2,4-dihydroxy-5-isopropyl-phenyl)-[5-[(4-methylpiperazin-1-yl)methyl]isoindolin-2-yl]methanone
SMILES	c1cc(cc2c1CN(C2)C(=O)c3cc(c(cc3O)O)C(C)C)CN4CCN(CC4)C
Canonical_SMILES	CN1CCN(CC1)Cc1ccc2c(c1)CN(C2)C(=O)c1cc(C(C)C)c(cc1O)O
InChI	1/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3
InChI_3D	1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3
AuxInfo	1/0/N:20,21,22,2,1,16,17,18,19,4,3,5,23,14,15,24,9,7,8,10,6,12,11,13,26,27,25,30,29,28/E:(1,2)(6,7)(8,9)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1;s4d7;s2d4;s3;d5s6;s5d10;s6;s7;s8;;;s16;s17;;;;s9;s10s20s21;s13s14s15;s16s17s22;s18s19s23;d13;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s29;s30;/rC:.868,.5079,0;;6.1607,1.0092,0;.868,-1.5037,0;5.1607,2.7472,0;5.1607,1.0121,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;6.6633,1.8798,0;4.6581,1.8766,0;6.1658,2.7532,0;4.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;-2.6048,-3.5169,0;-3.4743,-2.0158,0;-1.735,-3.0132,0;-2.6046,-1.512,0;7.6662,2.8769,0;7.6604,.8769,0;-4.3354,-3.517,0;-.8653,-1.507,0;7.6633,1.8769,0;3.2858,-.5036,0;-3.4701,-3.0158,0;-1.7306,-2.0082,0;4.7859,-1.3695,0;3.6581,1.8751,0;7.0407,4.2688,0;.868,1.0079,0;-.4337,.2487,0;6.4101,.5758,0;.8677,-2.0037,0;4.9094,3.1794,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;-2.9263,-3.8998,0;-2.2832,-3.8998,0;-3.6464,-1.5463,0;-3.9664,-2.1042,0;-1.5643,-3.4831,0;-1.2424,-2.9276,0;-2.2852,-1.1273,0;-2.9272,-1.1301,0;7.1662,2.8783,0;8.1662,2.8754,0;7.6676,3.3769,0;7.1604,.8783,0;8.1604,.8754,0;7.6589,.3769,0;-4.5861,-3.0843,0;-4.0848,-3.9496,0;-4.7681,-3.7676,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;8.1633,1.8754,0;3.4075,2.3077,0;6.7907,4.7018,0;
Duplicates	DB06306_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06306_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06306_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06306_p0.sdf