CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12971 (10739)

Formula C₂₅H₄₀N₂O₃

MW 416.6

InChIKey TXIIZHHIOHVWJD-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 13

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.43

logP 5.7761

PSA 69.64

MR 130.036

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.44436

PM7_Total_Energy_ev -4871.30808

PM7_Electronic_Energy_ev -46000.47119

PM7_Dipole_Debye 3.56461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.248

PM7_LUMO_Energy_ev 0.081

PM7_COSMO_Area_square_ang 467.69

PM7_COSMO_Volue_cubic_ang 562.18

PM7_Electron_Affinity_ev -0.081

PM7_Ionization_Energy_ev 8.248

PM7_Energy_Gap_ev 8.329

PM7_Global_Hardness_ev 4.1645

PM7_Global_Softness_ev 0.24012486492976348

PM7_Chemical_Potential_ev -4.0835

PM7_Electronigativity_ev 4.0835

PM7_Back_Donation_Energy_ev -1.041125

PM7_Electrophilicity_ev 2.0020377296194023

OPENEYE_Name 2-[(1~{S})-7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-octyl-indolin-5-yl]acetic acid

SMILES c12c(c(c(c(c1N(CC2)CCCCCCCC)NC(=O)C(C)(C)C)C)CC(=O)O)C

Canonical_SMILES CCCCCCCCN1CCc2c1c(NC(=O)C(C)(C)C)c(c(c2C)CC(=O)O)C

InChI 1/C25H40N2O3/c1-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)6/h7-16H2,1-6H3,(H,26,30)(H,28,29)/f/h26,28H

InChI_3D 1S/C25H40N2O3/c1-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)6/h7-16H2,1-6H3,(H,26,30)(H,28,29)

AuxInfo 1/1/N:13,11,12,14,15,16,18,19,20,21,22,23,9,24,10,17,2,4,1,3,8,6,5,7,25,27,26,29,30,28/E:(4,5,6)(28,29)/F:13,11,12,14,15,16,18,19,20,21,22,23,9,24,10,17,2,4,1,3,8,6,5,7,25,27,26,30,29,28/E:(4,5,6)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;s4d5;;;s1;s9;s2;s4;;;;;s3s8;s13;s18;s19;s20;s21;s22;s23;s7s14s15s16;s5s10s24;s6s7;d7;d8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s30;/rC:1.736,-.0012,0;.868,-.4978,0;;0,1.0058,0;1.736,1.0058,0;.868,1.5138,0;.002,3.7638,0;-1.7306,-1.0025,0;2.6938,-.3125,0;3.2858,.5023,0;.8671,-2.2478,0;-.8675,1.5032,0;5.1658,8.9254,0;-.998,4.7638,0;1.002,4.7638,0;.002,5.7638,0;-.8653,-.5013,0;4.8568,7.9743,0;4.5478,7.0233,0;4.2388,6.0722,0;3.9298,5.1211,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;.002,4.7638,0;2.6938,1.3169,0;.868,3.2638,0;-.8641,3.2638,0;-2.5974,-.5038,0;-1.7292,-2.0025,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;-.6188,1.937,0;-1.1162,1.0695,0;-1.3012,1.752,0;5.6414,8.7709,0;4.6903,9.0799,0;5.3203,9.4009,0;-.998,4.2638,0;-.998,5.2638,0;-1.498,4.7638,0;1.002,5.2638,0;1.002,4.2638,0;1.502,4.7638,0;-.498,5.7638,0;.502,5.7638,0;.002,6.2638,0;-.6147,-.9339,0;-1.1159,-.0686,0;4.3813,8.1288,0;5.3324,7.8198,0;4.0723,7.1778,0;5.0234,6.8688,0;3.7633,6.2267,0;4.7144,5.9177,0;3.4543,5.2756,0;4.4053,4.9666,0;3.1453,4.3246,0;4.0963,4.0156,0;2.8363,3.3735,0;3.7873,3.0645,0;2.5273,2.4225,0;3.4783,2.1135,0;1.301,3.5138,0;-2.1618,-2.2531,0;

Duplicates DB12971

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12971.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12971.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12971.sdf

Formula	C₂₅H₄₀N₂O₃
MW	416.6
InChIKey	TXIIZHHIOHVWJD-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	13
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.43
logP	5.7761
PSA	69.64
MR	130.036
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.44436
PM7_Total_Energy_ev	-4871.30808
PM7_Electronic_Energy_ev	-46000.47119
PM7_Dipole_Debye	3.56461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.248
PM7_LUMO_Energy_ev	0.081
PM7_COSMO_Area_square_ang	467.69
PM7_COSMO_Volue_cubic_ang	562.18
PM7_Electron_Affinity_ev	-0.081
PM7_Ionization_Energy_ev	8.248
PM7_Energy_Gap_ev	8.329
PM7_Global_Hardness_ev	4.1645
PM7_Global_Softness_ev	0.24012486492976348
PM7_Chemical_Potential_ev	-4.0835
PM7_Electronigativity_ev	4.0835
PM7_Back_Donation_Energy_ev	-1.041125
PM7_Electrophilicity_ev	2.0020377296194023
OPENEYE_Name	2-[(1~{S})-7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-octyl-indolin-5-yl]acetic acid
SMILES	c12c(c(c(c(c1N(CC2)CCCCCCCC)NC(=O)C(C)(C)C)C)CC(=O)O)C
Canonical_SMILES	CCCCCCCCN1CCc2c1c(NC(=O)C(C)(C)C)c(c(c2C)CC(=O)O)C
InChI	1/C25H40N2O3/c1-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)6/h7-16H2,1-6H3,(H,26,30)(H,28,29)/f/h26,28H
InChI_3D	1S/C25H40N2O3/c1-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)6/h7-16H2,1-6H3,(H,26,30)(H,28,29)
AuxInfo	1/1/N:13,11,12,14,15,16,18,19,20,21,22,23,9,24,10,17,2,4,1,3,8,6,5,7,25,27,26,29,30,28/E:(4,5,6)(28,29)/F:13,11,12,14,15,16,18,19,20,21,22,23,9,24,10,17,2,4,1,3,8,6,5,7,25,27,26,30,29,28/E:(4,5,6)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;s4d5;;;s1;s9;s2;s4;;;;;s3s8;s13;s18;s19;s20;s21;s22;s23;s7s14s15s16;s5s10s24;s6s7;d7;d8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s30;/rC:1.736,-.0012,0;.868,-.4978,0;;0,1.0058,0;1.736,1.0058,0;.868,1.5138,0;.002,3.7638,0;-1.7306,-1.0025,0;2.6938,-.3125,0;3.2858,.5023,0;.8671,-2.2478,0;-.8675,1.5032,0;5.1658,8.9254,0;-.998,4.7638,0;1.002,4.7638,0;.002,5.7638,0;-.8653,-.5013,0;4.8568,7.9743,0;4.5478,7.0233,0;4.2388,6.0722,0;3.9298,5.1211,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;.002,4.7638,0;2.6938,1.3169,0;.868,3.2638,0;-.8641,3.2638,0;-2.5974,-.5038,0;-1.7292,-2.0025,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;-.6188,1.937,0;-1.1162,1.0695,0;-1.3012,1.752,0;5.6414,8.7709,0;4.6903,9.0799,0;5.3203,9.4009,0;-.998,4.2638,0;-.998,5.2638,0;-1.498,4.7638,0;1.002,5.2638,0;1.002,4.2638,0;1.502,4.7638,0;-.498,5.7638,0;.502,5.7638,0;.002,6.2638,0;-.6147,-.9339,0;-1.1159,-.0686,0;4.3813,8.1288,0;5.3324,7.8198,0;4.0723,7.1778,0;5.0234,6.8688,0;3.7633,6.2267,0;4.7144,5.9177,0;3.4543,5.2756,0;4.4053,4.9666,0;3.1453,4.3246,0;4.0963,4.0156,0;2.8363,3.3735,0;3.7873,3.0645,0;2.5273,2.4225,0;3.4783,2.1135,0;1.301,3.5138,0;-2.1618,-2.2531,0;
Duplicates	DB12971
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12971.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12971.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12971.sdf