CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06207_p0 (5720)

Formula C₂₅H₃₂F₃N₃O₄

MW 495.55

InChIKey PNCPYILNMDWPEY-XIPNIRHDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 4.2273

PSA 97.05

MR 129.805

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.23454

PM7_Total_Energy_ev -6639.05719

PM7_Electronic_Energy_ev -62081.63158

PM7_Dipole_Debye 3.78079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.635

PM7_LUMO_Energy_ev -0.203

PM7_COSMO_Area_square_ang 449.73

PM7_COSMO_Volue_cubic_ang 591.59

PM7_Electron_Affinity_ev 0.203

PM7_Ionization_Energy_ev 7.635

PM7_Energy_Gap_ev 7.432

PM7_Global_Hardness_ev 3.716

PM7_Global_Softness_ev 0.2691065662002153

PM7_Chemical_Potential_ev -3.919

PM7_Electronigativity_ev 3.919

PM7_Back_Donation_Energy_ev -0.929

PM7_Electrophilicity_ev 2.0665448062432725

OPENEYE_Name (1~{S})-1-(3-hydroxypropyl)-5-[(2~{R})-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indoline-7-carboxamide

SMILES c1ccc(c(c1)OCCNC(C)Cc2cc(c3c(c2)CCN3CCCO)C(=O)N)OCC(F)(F)F

Canonical_SMILES OCCCN1CCc2c1c(cc(c2)C[C@H](NCCOc1ccccc1OCC(F)(F)F)C)C(=O)N

InChI 1/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/f/h29H2

InChI_3D 1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1

AuxInfo 1/1/N:16,1,2,18,3,4,14,20,19,15,21,22,17,6,5,23,24,9,8,7,11,12,10,13,25,33,34,35,27,28,26,30,29,31,32/E:(26,27,28)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;s7d8;d3;d4s11;s7;s8;s14;;s9;;s18;;s18;s20;;s16s17;s23;s10s15s19;s13;s20s24;d13;s21;s11s22;s12s23;s25;s25;s25;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s27;s28;s30;/rC:-5.7304,2.4589,0;-6.7304,2.4633,0;-5.2292,1.5935,0;-7.2343,1.5935,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;1.736,1.0058,0;-5.7331,.7238,0;-6.7382,.7193,0;.868,3.2638,0;2.6938,-.3125,0;3.2858,.5023,0;-2.5959,-1.5038,0;-.8653,-.5013,0;3.3118,3.219,0;3.0028,2.268,0;-3.2319,-.1386,0;3.6208,4.1701,0;-4.2319,-.1401,0;-8.2395,-.1444,0;-1.7306,-1.0025,0;-9.2395,-.1429,0;2.6938,1.3169,0;.002,3.7638,0;-2.2319,-.1372,0;1.734,3.7638,0;3.9298,5.1211,0;-5.2319,-.1415,0;-7.2395,-.1459,0;-9.238,.8571,0;-9.241,-1.1429,0;-10.2395,-.1414,0;-5.4798,2.8915,0;-6.9792,2.897,0;-4.7292,1.5935,0;-7.7343,1.5958,0;-.4337,1.2545,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;-2.8465,-1.0711,0;-2.3453,-1.9364,0;-3.0286,-1.7544,0;-1.1159,-.0686,0;-.6147,-.9339,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4783,2.1135,0;2.5273,2.4225,0;-3.2311,-.6386,0;-3.2326,.3614,0;3.1453,4.3246,0;4.0963,4.0156,0;-4.2311,-.6401,0;-4.2326,.3599,0;-8.2403,-.6444,0;-8.2388,.3556,0;-1.48,-1.4352,0;-.431,3.5138,0;.002,4.2638,0;-1.9825,.2962,0;3.5953,5.4927,0;

Duplicates DB06207_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06207_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06207_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06207_p0.sdf

Formula	C₂₅H₃₂F₃N₃O₄
MW	495.55
InChIKey	PNCPYILNMDWPEY-XIPNIRHDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	4.2273
PSA	97.05
MR	129.805
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.23454
PM7_Total_Energy_ev	-6639.05719
PM7_Electronic_Energy_ev	-62081.63158
PM7_Dipole_Debye	3.78079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.635
PM7_LUMO_Energy_ev	-0.203
PM7_COSMO_Area_square_ang	449.73
PM7_COSMO_Volue_cubic_ang	591.59
PM7_Electron_Affinity_ev	0.203
PM7_Ionization_Energy_ev	7.635
PM7_Energy_Gap_ev	7.432
PM7_Global_Hardness_ev	3.716
PM7_Global_Softness_ev	0.2691065662002153
PM7_Chemical_Potential_ev	-3.919
PM7_Electronigativity_ev	3.919
PM7_Back_Donation_Energy_ev	-0.929
PM7_Electrophilicity_ev	2.0665448062432725
OPENEYE_Name	(1~{S})-1-(3-hydroxypropyl)-5-[(2~{R})-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indoline-7-carboxamide
SMILES	c1ccc(c(c1)OCCNC(C)Cc2cc(c3c(c2)CCN3CCCO)C(=O)N)OCC(F)(F)F
Canonical_SMILES	OCCCN1CCc2c1c(cc(c2)C[C@H](NCCOc1ccccc1OCC(F)(F)F)C)C(=O)N
InChI	1/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/f/h29H2
InChI_3D	1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1
AuxInfo	1/1/N:16,1,2,18,3,4,14,20,19,15,21,22,17,6,5,23,24,9,8,7,11,12,10,13,25,33,34,35,27,28,26,30,29,31,32/E:(26,27,28)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;s7d8;d3;d4s11;s7;s8;s14;;s9;;s18;;s18;s20;;s16s17;s23;s10s15s19;s13;s20s24;d13;s21;s11s22;s12s23;s25;s25;s25;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s27;s28;s30;/rC:-5.7304,2.4589,0;-6.7304,2.4633,0;-5.2292,1.5935,0;-7.2343,1.5935,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;1.736,1.0058,0;-5.7331,.7238,0;-6.7382,.7193,0;.868,3.2638,0;2.6938,-.3125,0;3.2858,.5023,0;-2.5959,-1.5038,0;-.8653,-.5013,0;3.3118,3.219,0;3.0028,2.268,0;-3.2319,-.1386,0;3.6208,4.1701,0;-4.2319,-.1401,0;-8.2395,-.1444,0;-1.7306,-1.0025,0;-9.2395,-.1429,0;2.6938,1.3169,0;.002,3.7638,0;-2.2319,-.1372,0;1.734,3.7638,0;3.9298,5.1211,0;-5.2319,-.1415,0;-7.2395,-.1459,0;-9.238,.8571,0;-9.241,-1.1429,0;-10.2395,-.1414,0;-5.4798,2.8915,0;-6.9792,2.897,0;-4.7292,1.5935,0;-7.7343,1.5958,0;-.4337,1.2545,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;-2.8465,-1.0711,0;-2.3453,-1.9364,0;-3.0286,-1.7544,0;-1.1159,-.0686,0;-.6147,-.9339,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4783,2.1135,0;2.5273,2.4225,0;-3.2311,-.6386,0;-3.2326,.3614,0;3.1453,4.3246,0;4.0963,4.0156,0;-4.2311,-.6401,0;-4.2326,.3599,0;-8.2403,-.6444,0;-8.2388,.3556,0;-1.48,-1.4352,0;-.431,3.5138,0;.002,4.2638,0;-1.9825,.2962,0;3.5953,5.4927,0;
Duplicates	DB06207_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06207_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06207_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06207_p0.sdf