CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07991 (7503)

Formula C₂₆H₂₆N₂O₂

MW 398.5

InChIKey APLJSSOXDWUNGV-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.12

logP 5.6114

PSA 65.12

MR 122.247

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.74291

PM7_Total_Energy_ev -4507.63865

PM7_Electronic_Energy_ev -40498.48619

PM7_Dipole_Debye 4.35532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.432

PM7_LUMO_Energy_ev -0.591

PM7_COSMO_Area_square_ang 413.99

PM7_COSMO_Volue_cubic_ang 512.91

PM7_Electron_Affinity_ev 0.591

PM7_Ionization_Energy_ev 8.432

PM7_Energy_Gap_ev 7.841

PM7_Global_Hardness_ev 3.9205

PM7_Global_Softness_ev 0.255069506440505

PM7_Chemical_Potential_ev -4.5115

PM7_Electronigativity_ev 4.5115

PM7_Back_Donation_Energy_ev -0.980125

PM7_Electrophilicity_ev 2.595795466139523

OPENEYE_Name ~{N}-[(1~{R})-3-(4-hydroxyphenyl)-1-methyl-propyl]-2-(2-phenyl-1~{H}-indol-3-yl)acetamide

SMILES c1ccc(cc1)c2c(c3ccccc3[nH]2)CC(=O)NC(C)CCc4ccc(cc4)O

Canonical_SMILES C[C@@H](NC(=O)Cc1c([nH]c2c1cccc2)c1ccccc1)CCc1ccc(cc1)O

InChI 1/C26H26N2O2/c1-18(11-12-19-13-15-21(29)16-14-19)27-25(30)17-23-22-9-5-6-10-24(22)28-26(23)20-7-3-2-4-8-20/h2-10,13-16,18,28-29H,11-12,17H2,1H3,(H,27,30)/f/h27H

InChI_3D 1S/C26H26N2O2/c1-18(11-12-19-13-15-21(29)16-14-19)27-25(30)17-23-22-9-5-6-10-24(22)28-26(23)20-7-3-2-4-8-20/h2-10,13-16,18,28-29H,11-12,17H2,1H3,(H,27,30)/t18-/m1/s1

AuxInfo 1/1/N:22,1,3,4,2,5,7,8,6,11,25,24,9,10,12,13,23,26,16,15,19,14,17,18,21,20,28,27,30,29/E:(3,4)(7,8)(13,14)(15,16)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;d6;d7s8;s9d10;s14;d11s14;s12d13;s15d17;;;s17s21;s16;s24;s22s25;s18s20;s21s26;d21;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s30;/rC:6.2962,.5025,0;;5.7987,-.3651,0;5.7986,1.3699,0;0,1.0058,0;.868,-.4978,0;4.7935,-.3651,0;4.7934,1.3699,0;7.6572,-1.468,0;8.1933,-3.1181,0;.868,1.5138,0;8.6132,-1.1574,0;9.1493,-2.8075,0;1.736,-.0012,0;4.2858,.5024,0;7.4521,-2.4468,0;2.6938,-.3125,0;1.736,1.0058,0;9.3641,-1.8256,0;3.2858,.5023,0;3.3117,-2.2146,0;3.6478,-3.6826,0;3.0028,-1.2636,0;6.501,-2.7557,0;5.5499,-3.0647,0;4.5988,-3.3737,0;2.6938,1.3169,0;4.2899,-2.4226,0;2.6426,-2.9578,0;10.3152,-1.5166,0;6.7962,.5025,0;-.4327,-.2506,0;6.0494,-.7977,0;6.0493,1.8026,0;-.4337,1.2545,0;.8677,-.9978,0;4.5449,-.7989,0;4.5447,1.8036,0;7.2851,-1.134,0;8.0886,-3.607,0;.868,2.0138,0;8.7157,-.668,0;9.5198,-3.1432,0;3.8023,-4.1582,0;3.4933,-3.2071,0;3.1722,-3.8371,0;3.4783,-1.1091,0;2.5272,-1.4181,0;6.6555,-3.2313,0;6.3465,-2.2802,0;5.7044,-3.5402,0;5.3954,-2.5892,0;4.7533,-3.8492,0;2.8483,1.7924,0;4.6245,-2.051,0;10.4191,-1.0276,0;

Duplicates DB07991

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07991.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07991.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07991.sdf

Formula	C₂₆H₂₆N₂O₂
MW	398.5
InChIKey	APLJSSOXDWUNGV-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.12
logP	5.6114
PSA	65.12
MR	122.247
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.74291
PM7_Total_Energy_ev	-4507.63865
PM7_Electronic_Energy_ev	-40498.48619
PM7_Dipole_Debye	4.35532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.432
PM7_LUMO_Energy_ev	-0.591
PM7_COSMO_Area_square_ang	413.99
PM7_COSMO_Volue_cubic_ang	512.91
PM7_Electron_Affinity_ev	0.591
PM7_Ionization_Energy_ev	8.432
PM7_Energy_Gap_ev	7.841
PM7_Global_Hardness_ev	3.9205
PM7_Global_Softness_ev	0.255069506440505
PM7_Chemical_Potential_ev	-4.5115
PM7_Electronigativity_ev	4.5115
PM7_Back_Donation_Energy_ev	-0.980125
PM7_Electrophilicity_ev	2.595795466139523
OPENEYE_Name	~{N}-[(1~{R})-3-(4-hydroxyphenyl)-1-methyl-propyl]-2-(2-phenyl-1~{H}-indol-3-yl)acetamide
SMILES	c1ccc(cc1)c2c(c3ccccc3[nH]2)CC(=O)NC(C)CCc4ccc(cc4)O
Canonical_SMILES	C[C@@H](NC(=O)Cc1c([nH]c2c1cccc2)c1ccccc1)CCc1ccc(cc1)O
InChI	1/C26H26N2O2/c1-18(11-12-19-13-15-21(29)16-14-19)27-25(30)17-23-22-9-5-6-10-24(22)28-26(23)20-7-3-2-4-8-20/h2-10,13-16,18,28-29H,11-12,17H2,1H3,(H,27,30)/f/h27H
InChI_3D	1S/C26H26N2O2/c1-18(11-12-19-13-15-21(29)16-14-19)27-25(30)17-23-22-9-5-6-10-24(22)28-26(23)20-7-3-2-4-8-20/h2-10,13-16,18,28-29H,11-12,17H2,1H3,(H,27,30)/t18-/m1/s1
AuxInfo	1/1/N:22,1,3,4,2,5,7,8,6,11,25,24,9,10,12,13,23,26,16,15,19,14,17,18,21,20,28,27,30,29/E:(3,4)(7,8)(13,14)(15,16)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;d6;d7s8;s9d10;s14;d11s14;s12d13;s15d17;;;s17s21;s16;s24;s22s25;s18s20;s21s26;d21;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s30;/rC:6.2962,.5025,0;;5.7987,-.3651,0;5.7986,1.3699,0;0,1.0058,0;.868,-.4978,0;4.7935,-.3651,0;4.7934,1.3699,0;7.6572,-1.468,0;8.1933,-3.1181,0;.868,1.5138,0;8.6132,-1.1574,0;9.1493,-2.8075,0;1.736,-.0012,0;4.2858,.5024,0;7.4521,-2.4468,0;2.6938,-.3125,0;1.736,1.0058,0;9.3641,-1.8256,0;3.2858,.5023,0;3.3117,-2.2146,0;3.6478,-3.6826,0;3.0028,-1.2636,0;6.501,-2.7557,0;5.5499,-3.0647,0;4.5988,-3.3737,0;2.6938,1.3169,0;4.2899,-2.4226,0;2.6426,-2.9578,0;10.3152,-1.5166,0;6.7962,.5025,0;-.4327,-.2506,0;6.0494,-.7977,0;6.0493,1.8026,0;-.4337,1.2545,0;.8677,-.9978,0;4.5449,-.7989,0;4.5447,1.8036,0;7.2851,-1.134,0;8.0886,-3.607,0;.868,2.0138,0;8.7157,-.668,0;9.5198,-3.1432,0;3.8023,-4.1582,0;3.4933,-3.2071,0;3.1722,-3.8371,0;3.4783,-1.1091,0;2.5272,-1.4181,0;6.6555,-3.2313,0;6.3465,-2.2802,0;5.7044,-3.5402,0;5.3954,-2.5892,0;4.7533,-3.8492,0;2.8483,1.7924,0;4.6245,-2.051,0;10.4191,-1.0276,0;
Duplicates	DB07991
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07991.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07991.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07991.sdf