CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12424_p0 (10186)

Formula C₃₁H₂₉F₂N₅O₃

MW 557.6

InChIKey AZAANWYREOQRFB-HQWBRPTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 76

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.89

logP 4.2506

PSA 103.43

MR 158.268

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.45548

PM7_Total_Energy_ev -6947.32104

PM7_Electronic_Energy_ev -69477.89411

PM7_Dipole_Debye 1.02694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.759

PM7_LUMO_Energy_ev -0.608

PM7_COSMO_Area_square_ang 478.82

PM7_COSMO_Volue_cubic_ang 641.55

PM7_Electron_Affinity_ev 0.608

PM7_Ionization_Energy_ev 8.759

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -4.6835

PM7_Electronigativity_ev 4.6835

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 2.691101981351981

OPENEYE_Name 2-[(8~{R})-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]-~{N}-[(3~{R})-2-oxospiro[1~{H}-pyrrolo[2,3-b]pyridine-3,2'-indane]-5'-yl]acetamide

SMILES c1cc2c(nc1)NC(=O)C23Cc4ccc(cc4C3)NC(=O)CN5C(=O)C6(CCCC6)NCC5c7cc(cc(c7)F)F

Canonical_SMILES O=C(CN1[C@@H](CNC2(C1=O)CCCC2)c1cc(F)cc(c1)F)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2c1cccn2

InChI 1/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/f/h36-37H

InChI_3D 1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1

AuxInfo 1/1/N:23,24,1,2,3,4,25,26,9,6,7,5,8,21,22,27,31,10,13,12,15,16,14,11,28,20,17,18,19,29,30,40,41,32,34,36,33,35,39,37,38/E:(1,2)(7,8)(10,11)(21,22)(32,33)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;s1;s3;s2;s5d10;d6s7;s4d5;s6d8;d7s8;d11;;;;s10;s12;;s23;s23;s24;;s13s27;s11s18s21s22;s19s25s26;s20;d9s17;s17s18;s27s30;s19s28s31;s14s20;d18;d19;d20;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s31;s31;s33;s34;s36;/rC:-5.2665,-4.8497,0;-4.2879,-5.0553,0;-.4802,-6.0675,0;.0177,-5.2003,0;-1.4844,-4.3379,0;-1.1689,2.1097,0;-2.2859,.7819,0;-2.8773,2.4129,0;-5.9339,-5.5945,0;-1.4802,-6.0699,0;-3.9766,-6.0056,0;-1.9823,-5.2051,0;-1.3409,1.1245,0;-.4844,-4.3355,0;-1.9323,2.7556,0;-3.0589,1.4243,0;-4.6439,-6.7504,0;-3.1642,-7.4049,0;1.5163,-.869,0;-.4885,-2.6034,0;-2.1476,-6.8147,0;-2.9599,-5.4154,0;3.575,-.5016,0;3.57,.5074,0;2.617,-.8182,0;2.6088,.8144,0;.5073,.8746,0;;-3.0621,-6.4102,0;2.0197,-.0049,0;.0094,-1.7362,0;-5.6226,-6.5448,0;-4.1419,-7.6152,0;1.5163,.8746,0;.5073,-.869,0;.0135,-3.4683,0;-2.4195,-8.0723,0;2.0146,-1.736,0;-1.4885,-2.6059,0;-1.7561,3.7399,0;-3.999,1.0834,0;-5.4222,-4.3746,0;-3.9542,-4.6829,0;-.2292,-6.5,0;.5177,-5.1991,0;-1.7354,-3.9055,0;-.6989,2.2801,0;-2.3718,.2893,0;-3.259,2.7359,0;-6.4232,-5.4917,0;-1.7423,-7.1076,0;-2.3965,-7.2483,0;-3.4599,-5.4166,0;-3.0134,-4.9182,0;4.072,-.4469,0;3.6814,-.9901,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;2.8099,1.2722,0;.0377,1.0462,0;.5945,1.3669,0;-.3822,-.3224,0;-.4242,-1.4873,0;.443,-1.9852,0;-4.3441,-8.0724,0;1.7671,1.3071,0;.5135,-3.4671,0;

Duplicates DB12424_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12424_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12424_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12424_p0.sdf

Formula	C₃₁H₂₉F₂N₅O₃
MW	557.6
InChIKey	AZAANWYREOQRFB-HQWBRPTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	76
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.89
logP	4.2506
PSA	103.43
MR	158.268
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.45548
PM7_Total_Energy_ev	-6947.32104
PM7_Electronic_Energy_ev	-69477.89411
PM7_Dipole_Debye	1.02694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.759
PM7_LUMO_Energy_ev	-0.608
PM7_COSMO_Area_square_ang	478.82
PM7_COSMO_Volue_cubic_ang	641.55
PM7_Electron_Affinity_ev	0.608
PM7_Ionization_Energy_ev	8.759
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-4.6835
PM7_Electronigativity_ev	4.6835
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	2.691101981351981
OPENEYE_Name	2-[(8~{R})-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]-~{N}-[(3~{R})-2-oxospiro[1~{H}-pyrrolo[2,3-b]pyridine-3,2'-indane]-5'-yl]acetamide
SMILES	c1cc2c(nc1)NC(=O)C23Cc4ccc(cc4C3)NC(=O)CN5C(=O)C6(CCCC6)NCC5c7cc(cc(c7)F)F
Canonical_SMILES	O=C(CN1[C@@H](CNC2(C1=O)CCCC2)c1cc(F)cc(c1)F)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2c1cccn2
InChI	1/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/f/h36-37H
InChI_3D	1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1
AuxInfo	1/1/N:23,24,1,2,3,4,25,26,9,6,7,5,8,21,22,27,31,10,13,12,15,16,14,11,28,20,17,18,19,29,30,40,41,32,34,36,33,35,39,37,38/E:(1,2)(7,8)(10,11)(21,22)(32,33)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;s1;s3;s2;s5d10;d6s7;s4d5;s6d8;d7s8;d11;;;;s10;s12;;s23;s23;s24;;s13s27;s11s18s21s22;s19s25s26;s20;d9s17;s17s18;s27s30;s19s28s31;s14s20;d18;d19;d20;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s31;s31;s33;s34;s36;/rC:-5.2665,-4.8497,0;-4.2879,-5.0553,0;-.4802,-6.0675,0;.0177,-5.2003,0;-1.4844,-4.3379,0;-1.1689,2.1097,0;-2.2859,.7819,0;-2.8773,2.4129,0;-5.9339,-5.5945,0;-1.4802,-6.0699,0;-3.9766,-6.0056,0;-1.9823,-5.2051,0;-1.3409,1.1245,0;-.4844,-4.3355,0;-1.9323,2.7556,0;-3.0589,1.4243,0;-4.6439,-6.7504,0;-3.1642,-7.4049,0;1.5163,-.869,0;-.4885,-2.6034,0;-2.1476,-6.8147,0;-2.9599,-5.4154,0;3.575,-.5016,0;3.57,.5074,0;2.617,-.8182,0;2.6088,.8144,0;.5073,.8746,0;;-3.0621,-6.4102,0;2.0197,-.0049,0;.0094,-1.7362,0;-5.6226,-6.5448,0;-4.1419,-7.6152,0;1.5163,.8746,0;.5073,-.869,0;.0135,-3.4683,0;-2.4195,-8.0723,0;2.0146,-1.736,0;-1.4885,-2.6059,0;-1.7561,3.7399,0;-3.999,1.0834,0;-5.4222,-4.3746,0;-3.9542,-4.6829,0;-.2292,-6.5,0;.5177,-5.1991,0;-1.7354,-3.9055,0;-.6989,2.2801,0;-2.3718,.2893,0;-3.259,2.7359,0;-6.4232,-5.4917,0;-1.7423,-7.1076,0;-2.3965,-7.2483,0;-3.4599,-5.4166,0;-3.0134,-4.9182,0;4.072,-.4469,0;3.6814,-.9901,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;2.8099,1.2722,0;.0377,1.0462,0;.5945,1.3669,0;-.3822,-.3224,0;-.4242,-1.4873,0;.443,-1.9852,0;-4.3441,-8.0724,0;1.7671,1.3071,0;.5135,-3.4671,0;
Duplicates	DB12424_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12424_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12424_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12424_p0.sdf