CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06306_p7 (5781)

Formula C₂₄H₃₂N₃O₃

MW 410.54

InChIKey IFRGXKKQHBVPCQ-SJTFMSNENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 3.1525

PSA 68.45

MR 130.884

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.92999

PM7_Total_Energy_ev -4818.04173

PM7_Electronic_Energy_ev -42285.77131

PM7_Dipole_Debye 24.48189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.803

PM7_LUMO_Energy_ev -3.931

PM7_COSMO_Area_square_ang 444.94

PM7_COSMO_Volue_cubic_ang 518.94

PM7_Electron_Affinity_ev 3.931

PM7_Ionization_Energy_ev 10.803

PM7_Energy_Gap_ev 6.872

PM7_Global_Hardness_ev 3.436

PM7_Global_Softness_ev 0.2910360884749709

PM7_Chemical_Potential_ev -7.367

PM7_Electronigativity_ev 7.367

PM7_Back_Donation_Energy_ev -0.859

PM7_Electrophilicity_ev 7.89765555878929

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

SMILES c1cc(cc2c1CN(C2)C(=O)c3cc(c(cc3O)O)C(C)C)C[NH+]4CCN(CC4)C

Canonical_SMILES CN1CC[NH+](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/p+1/fC24H32N3O3/h26H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;-3.7083,-3.5133,0;-2.0762,-4.1012,0;-3.3677,-2.5677,0;-1.7356,-3.1556,0;7.6662,2.8769,0;7.6604,.8769,0;-3.3998,-5.2162,0;-.8653,-1.507,0;7.6633,1.8769,0;3.2858,-.5036,0;-3.0609,-4.2754,0;-2.3796,-2.3841,0;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;-4.0277,-3.898,0;-4.1424,-3.2651,0;-1.5836,-4.1868,0;-2.0754,-4.6012,0;-3.8606,-2.4834,0;-3.3713,-2.0677,0;-1.414,-2.7727,0;-1.3022,-3.405,0;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;-2.9294,-5.3857,0;-3.8702,-5.0468,0;-3.5692,-5.6866,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;8.1633,1.8754,0;3.4075,2.3077,0;6.7907,4.7018,0;-2.5531,-1.9152,0;

Duplicates DB06306_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06306_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06306_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06306_p7.sdf

Formula	C₂₄H₃₂N₃O₃
MW	410.54
InChIKey	IFRGXKKQHBVPCQ-SJTFMSNENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	3.1525
PSA	68.45
MR	130.884
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.92999
PM7_Total_Energy_ev	-4818.04173
PM7_Electronic_Energy_ev	-42285.77131
PM7_Dipole_Debye	24.48189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.803
PM7_LUMO_Energy_ev	-3.931
PM7_COSMO_Area_square_ang	444.94
PM7_COSMO_Volue_cubic_ang	518.94
PM7_Electron_Affinity_ev	3.931
PM7_Ionization_Energy_ev	10.803
PM7_Energy_Gap_ev	6.872
PM7_Global_Hardness_ev	3.436
PM7_Global_Softness_ev	0.2910360884749709
PM7_Chemical_Potential_ev	-7.367
PM7_Electronigativity_ev	7.367
PM7_Back_Donation_Energy_ev	-0.859
PM7_Electrophilicity_ev	7.89765555878929
OPENEYE_Name	(2,4-dihydroxy-5-isopropyl-phenyl)-[5-[(4-methylpiperazin-1-ium-1-yl)methyl]isoindolin-2-yl]methanone
SMILES	c1cc(cc2c1CN(C2)C(=O)c3cc(c(cc3O)O)C(C)C)C[NH+]4CCN(CC4)C
Canonical_SMILES	CN1CC[NH+](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/p+1/fC24H32N3O3/h26H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;-3.7083,-3.5133,0;-2.0762,-4.1012,0;-3.3677,-2.5677,0;-1.7356,-3.1556,0;7.6662,2.8769,0;7.6604,.8769,0;-3.3998,-5.2162,0;-.8653,-1.507,0;7.6633,1.8769,0;3.2858,-.5036,0;-3.0609,-4.2754,0;-2.3796,-2.3841,0;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;-4.0277,-3.898,0;-4.1424,-3.2651,0;-1.5836,-4.1868,0;-2.0754,-4.6012,0;-3.8606,-2.4834,0;-3.3713,-2.0677,0;-1.414,-2.7727,0;-1.3022,-3.405,0;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;-2.9294,-5.3857,0;-3.8702,-5.0468,0;-3.5692,-5.6866,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;8.1633,1.8754,0;3.4075,2.3077,0;6.7907,4.7018,0;-2.5531,-1.9152,0;
Duplicates	DB06306_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06306_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06306_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06306_p7.sdf