CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16058 (12779)

Formula C₂₆H₂₅N₃O₃

MW 427.5

InChIKey ULNYPYSSPODXCS-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 4.9671

PSA 90.37

MR 125.825

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.54653

PM7_Total_Energy_ev -4974.56904

PM7_Electronic_Energy_ev -44030.4549

PM7_Dipole_Debye 2.71738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.482

PM7_LUMO_Energy_ev -0.488

PM7_COSMO_Area_square_ang 439.22

PM7_COSMO_Volue_cubic_ang 517.94

PM7_Electron_Affinity_ev 0.488

PM7_Ionization_Energy_ev 8.482

PM7_Energy_Gap_ev 7.994

PM7_Global_Hardness_ev 3.997

PM7_Global_Softness_ev 0.2501876407305479

PM7_Chemical_Potential_ev -4.485

PM7_Electronigativity_ev 4.485

PM7_Back_Donation_Energy_ev -0.99925

PM7_Electrophilicity_ev 2.5162903427570678

OPENEYE_Name 3-[3-amino-4-indan-2-yloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid

SMILES c1ccc2c(c1)CC(C2)Oc3c(cc(cc3N)CCC(=O)O)c4ccc5c(c4)cnn5C

Canonical_SMILES OC(=O)CCc1cc(N)c(c(c1)c1ccc2c(c1)cnn2C)OC1Cc2c(C1)cccc2

InChI 1/C26H25N3O3/c1-29-24-8-7-19(12-20(24)15-28-29)22-10-16(6-9-25(30)31)11-23(27)26(22)32-21-13-17-4-2-3-5-18(17)14-21/h2-5,7-8,10-12,15,21H,6,9,13-14,27H2,1H3,(H,30,31)/f/h30H

InChI_3D 1S/C26H25N3O3/c1-29-24-8-7-19(12-20(24)15-28-29)22-10-16(6-9-25(30)31)11-23(27)26(22)32-21-13-17-4-2-3-5-18(17)14-21/h2-5,7-8,10-12,15,21H,6,9,13-14,27H2,1H3,(H,30,31)

AuxInfo 1/1/N:24,1,2,4,5,25,3,6,26,8,9,7,21,22,10,16,14,15,12,11,23,13,18,17,20,19,29,27,28,30,31,32/E:(2,3)(4,5)(13,14)(17,18)(30,31)/F:24,1,2,4,5,25,3,6,26,8,9,7,21,22,10,16,14,15,12,11,23,13,18,17,20,19,29,27,28,31,30,32/E:(2,3)(4,5)(13,14)(17,18)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;;;s7s10;s3d7;d8s12;d4;d5s14;s8d9;s6d11;s9;s13d18;;s14;s15;s21s22;;s16;s20s25;d10;s17s24s27;s18;d20;s20;s19s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s26;s29;s29;s31;/rC:-3.8124,5.8994,0;-4.7676,5.5845,0;0,1.0058,0;-3.0583,5.234,0;-4.9688,4.6042,0;.868,1.5137,0;.868,-.4979,0;-.8609,-1.5064,0;-2.5959,-1.514,0;2.6938,-.3126,0;1.736,-.0013,0;;-.8653,-.5012,0;-3.2689,4.2506,0;-4.2254,3.9353,0;-1.7263,-2.0077,0;1.736,1.0058,0;-2.6003,-.5088,0;-1.735,.0027,0;-1.7132,-5.0076,0;-2.6737,3.4384,0;-4.2212,2.9282,0;-3.262,2.6211,0;3.0029,2.2678,0;-1.7219,-3.0077,0;-1.7176,-4.0077,0;3.2858,.5022,0;2.6938,1.3168,0;-3.47,-.0151,0;-.845,-5.5039,0;-2.5771,-5.5114,0;-1.7426,1.7527,0;-3.712,6.3892,0;-5.1411,5.9169,0;-.4337,1.2545,0;-2.5834,5.3906,0;-5.4437,4.448,0;.868,2.0137,0;.8677,-.9979,0;-.4272,-1.7551,0;-3.0275,-1.7665,0;2.8483,-.7881,0;-2.3035,3.7745,0;-2.3007,3.1054,0;-4.323,2.4387,0;-4.7186,2.9784,0;-3.4634,2.1634,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-2.2219,-3.0098,0;-1.2219,-3.0055,0;-1.2176,-4.0055,0;-2.2176,-4.0098,0;-3.9011,-.2683,0;-3.4736,.4849,0;-2.5749,-6.0114,0;

Duplicates DB16058

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16058.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16058.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16058.sdf

Formula	C₂₆H₂₅N₃O₃
MW	427.5
InChIKey	ULNYPYSSPODXCS-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	4.9671
PSA	90.37
MR	125.825
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.54653
PM7_Total_Energy_ev	-4974.56904
PM7_Electronic_Energy_ev	-44030.4549
PM7_Dipole_Debye	2.71738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.482
PM7_LUMO_Energy_ev	-0.488
PM7_COSMO_Area_square_ang	439.22
PM7_COSMO_Volue_cubic_ang	517.94
PM7_Electron_Affinity_ev	0.488
PM7_Ionization_Energy_ev	8.482
PM7_Energy_Gap_ev	7.994
PM7_Global_Hardness_ev	3.997
PM7_Global_Softness_ev	0.2501876407305479
PM7_Chemical_Potential_ev	-4.485
PM7_Electronigativity_ev	4.485
PM7_Back_Donation_Energy_ev	-0.99925
PM7_Electrophilicity_ev	2.5162903427570678
OPENEYE_Name	3-[3-amino-4-indan-2-yloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid
SMILES	c1ccc2c(c1)CC(C2)Oc3c(cc(cc3N)CCC(=O)O)c4ccc5c(c4)cnn5C
Canonical_SMILES	OC(=O)CCc1cc(N)c(c(c1)c1ccc2c(c1)cnn2C)OC1Cc2c(C1)cccc2
InChI	1/C26H25N3O3/c1-29-24-8-7-19(12-20(24)15-28-29)22-10-16(6-9-25(30)31)11-23(27)26(22)32-21-13-17-4-2-3-5-18(17)14-21/h2-5,7-8,10-12,15,21H,6,9,13-14,27H2,1H3,(H,30,31)/f/h30H
InChI_3D	1S/C26H25N3O3/c1-29-24-8-7-19(12-20(24)15-28-29)22-10-16(6-9-25(30)31)11-23(27)26(22)32-21-13-17-4-2-3-5-18(17)14-21/h2-5,7-8,10-12,15,21H,6,9,13-14,27H2,1H3,(H,30,31)
AuxInfo	1/1/N:24,1,2,4,5,25,3,6,26,8,9,7,21,22,10,16,14,15,12,11,23,13,18,17,20,19,29,27,28,30,31,32/E:(2,3)(4,5)(13,14)(17,18)(30,31)/F:24,1,2,4,5,25,3,6,26,8,9,7,21,22,10,16,14,15,12,11,23,13,18,17,20,19,29,27,28,31,30,32/E:(2,3)(4,5)(13,14)(17,18)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;;;s7s10;s3d7;d8s12;d4;d5s14;s8d9;s6d11;s9;s13d18;;s14;s15;s21s22;;s16;s20s25;d10;s17s24s27;s18;d20;s20;s19s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s26;s29;s29;s31;/rC:-3.8124,5.8994,0;-4.7676,5.5845,0;0,1.0058,0;-3.0583,5.234,0;-4.9688,4.6042,0;.868,1.5137,0;.868,-.4979,0;-.8609,-1.5064,0;-2.5959,-1.514,0;2.6938,-.3126,0;1.736,-.0013,0;;-.8653,-.5012,0;-3.2689,4.2506,0;-4.2254,3.9353,0;-1.7263,-2.0077,0;1.736,1.0058,0;-2.6003,-.5088,0;-1.735,.0027,0;-1.7132,-5.0076,0;-2.6737,3.4384,0;-4.2212,2.9282,0;-3.262,2.6211,0;3.0029,2.2678,0;-1.7219,-3.0077,0;-1.7176,-4.0077,0;3.2858,.5022,0;2.6938,1.3168,0;-3.47,-.0151,0;-.845,-5.5039,0;-2.5771,-5.5114,0;-1.7426,1.7527,0;-3.712,6.3892,0;-5.1411,5.9169,0;-.4337,1.2545,0;-2.5834,5.3906,0;-5.4437,4.448,0;.868,2.0137,0;.8677,-.9979,0;-.4272,-1.7551,0;-3.0275,-1.7665,0;2.8483,-.7881,0;-2.3035,3.7745,0;-2.3007,3.1054,0;-4.323,2.4387,0;-4.7186,2.9784,0;-3.4634,2.1634,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-2.2219,-3.0098,0;-1.2219,-3.0055,0;-1.2176,-4.0055,0;-2.2176,-4.0098,0;-3.9011,-.2683,0;-3.4736,.4849,0;-2.5749,-6.0114,0;
Duplicates	DB16058
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16058.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16058.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16058.sdf