CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12424_p7 (10187)

Formula C₃₁H₃₀F₂N₅O₃

MW 558.61

InChIKey AZAANWYREOQRFB-DIYTUBOMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 77

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.89

logP 4.4648

PSA 108.01

MR 159.231

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.06417

PM7_Total_Energy_ev -6954.15663

PM7_Electronic_Energy_ev -70247.6717

PM7_Dipole_Debye 22.80017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.763

PM7_LUMO_Energy_ev -3.9

PM7_COSMO_Area_square_ang 479.64

PM7_COSMO_Volue_cubic_ang 641.34

PM7_Electron_Affinity_ev 3.9

PM7_Ionization_Energy_ev 10.763

PM7_Energy_Gap_ev 6.863

PM7_Global_Hardness_ev 3.4315

PM7_Global_Softness_ev 0.29141774734081305

PM7_Chemical_Potential_ev -7.3315

PM7_Electronigativity_ev 7.3315

PM7_Back_Donation_Energy_ev -0.857875

PM7_Electrophilicity_ev 7.831981968526883

OPENEYE_Name 2-[(8~{R})-8-(3,5-difluorophenyl)-10-oxo-9-aza-6-azoniaspiro[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)[NH2+]CC5c7cc(cc(c7)F)F

Canonical_SMILES O=C(CN1[C@@H](C[NH2+]C2(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)/p+1/fC31H30F2N5O3/h35-37H/q+1

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)/p+1/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:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/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;1.4301,1.3671,0;.5135,-3.4671,0;1.9866,1.0444,0;

Duplicates DB12424_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12424_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12424_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12424_p7.sdf

Formula	C₃₁H₃₀F₂N₅O₃
MW	558.61
InChIKey	AZAANWYREOQRFB-DIYTUBOMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	77
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.89
logP	4.4648
PSA	108.01
MR	159.231
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.06417
PM7_Total_Energy_ev	-6954.15663
PM7_Electronic_Energy_ev	-70247.6717
PM7_Dipole_Debye	22.80017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.763
PM7_LUMO_Energy_ev	-3.9
PM7_COSMO_Area_square_ang	479.64
PM7_COSMO_Volue_cubic_ang	641.34
PM7_Electron_Affinity_ev	3.9
PM7_Ionization_Energy_ev	10.763
PM7_Energy_Gap_ev	6.863
PM7_Global_Hardness_ev	3.4315
PM7_Global_Softness_ev	0.29141774734081305
PM7_Chemical_Potential_ev	-7.3315
PM7_Electronigativity_ev	7.3315
PM7_Back_Donation_Energy_ev	-0.857875
PM7_Electrophilicity_ev	7.831981968526883
OPENEYE_Name	2-[(8~{R})-8-(3,5-difluorophenyl)-10-oxo-9-aza-6-azoniaspiro[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)[NH2+]CC5c7cc(cc(c7)F)F
Canonical_SMILES	O=C(CN1[C@@H](C[NH2+]C2(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)/p+1/fC31H30F2N5O3/h35-37H/q+1
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)/p+1/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:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/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;1.4301,1.3671,0;.5135,-3.4671,0;1.9866,1.0444,0;
Duplicates	DB12424_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12424_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12424_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12424_p7.sdf