CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177733_s0_p0 (93991)

Formula C₂₆H₃₉NO₄

MW 429.6

InChIKey IPGLIOFIFLXLKR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.88

logP 4.5074

PSA 67.79

MR 123.072

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.13997

PM7_Total_Energy_ev -5088.48867

PM7_Electronic_Energy_ev -44862.11576

PM7_Dipole_Debye 1.8503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.72

PM7_LUMO_Energy_ev 0.285

PM7_COSMO_Area_square_ang 478.1

PM7_COSMO_Volue_cubic_ang 561.92

PM7_Electron_Affinity_ev -0.285

PM7_Ionization_Energy_ev 8.72

PM7_Energy_Gap_ev 9.005

PM7_Global_Hardness_ev 4.5025

PM7_Global_Softness_ev 0.2220988339811216

PM7_Chemical_Potential_ev -4.2175

PM7_Electronigativity_ev 4.2175

PM7_Back_Donation_Energy_ev -1.125625

PM7_Electrophilicity_ev 1.9752699888950582

OPENEYE_Name 2-(1-adamantyl)ethyl 2-[4-[(2~{S})-2-hydroxy-3-(isopropylamino)propoxy]phenyl]acetate

SMILES c1cc(ccc1CC(=O)OCCC23CC4CC(C2)CC(C4)C3)OCC(CNC(C)C)O

Canonical_SMILES O[C@H](COc1ccc(cc1)CC(=O)OCC[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)CNC(C)C

InChI 1/C26H39NO4/c1-18(2)27-16-23(28)17-31-24-5-3-19(4-6-24)12-25(29)30-8-7-26-13-20-9-21(14-26)11-22(10-20)15-26/h3-6,18,20-23,27-28H,7-17H2,1-2H3

InChI_3D 1S/C26H39NO4/c1-18(2)27-16-23(28)17-31-24-5-3-19(4-6-24)12-25(29)30-8-7-26-13-20-9-21(14-26)11-22(10-20)15-26/h3-6,18,20-23,27-28H,7-17H2,1-2H3/t20-,21+,22-,23-,26+/m0/s1

AuxInfo 1/0/N:18,19,1,2,3,4,21,23,8,9,10,20,11,12,13,22,24,25,5,14,15,16,26,6,7,17,27,29,28,31,30/E:(1,2)(3,4)(5,6)(9,10,11)(13,14,15)(20,21,22)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s8s9s11;s8s10s12;s9s10s13;s11s12s13;;;s5s7;s17;;s21;;s18s19;s22s24;s22s25;d7;s26;s6s24;s7s23;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s29;/rC:.2176,8.3334,0;1.952,8.2882,0;.2438,9.3382,0;1.9782,9.2931,0;1.0719,7.8135,0;1.1242,9.8232,0;1.0199,5.8141,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;-4.0182,11.9576,0;-3.6168,13.3137,0;1.0459,6.8138,0;1.8206,3.2925,0;-1.408,12.3899,0;1.8466,4.2921,0;.2974,11.3452,0;-3.1395,12.4349,0;-.5553,11.8675,0;-2.2607,12.9122,0;.1411,5.3368,0;-.0329,12.7203,0;1.1502,10.8228,0;1.8726,5.2918,0;-.2214,8.0941,0;2.378,8.0264,0;-.1834,9.5981,0;2.4182,9.5305,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;-3.7796,11.5183,0;-4.2569,12.397,0;-4.4576,11.719,0;-4.0562,13.075,0;-3.1774,13.5523,0;-3.8555,13.753,0;1.5457,6.8008,0;.5461,6.8268,0;1.3208,3.3055,0;2.3204,3.2795,0;-1.6692,11.9635,0;-1.1468,12.8163,0;1.3468,4.3051,0;2.3464,4.2791,0;.5586,11.7716,0;.0363,10.9188,0;-2.9008,11.9956,0;-.8165,11.4412,0;-2.2477,13.4121,0;-.2716,13.1596,0;

Duplicates ChEBI177733_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177733_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177733_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177733_s0_p0.sdf

Formula	C₂₆H₃₉NO₄
MW	429.6
InChIKey	IPGLIOFIFLXLKR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.88
logP	4.5074
PSA	67.79
MR	123.072
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.13997
PM7_Total_Energy_ev	-5088.48867
PM7_Electronic_Energy_ev	-44862.11576
PM7_Dipole_Debye	1.8503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.72
PM7_LUMO_Energy_ev	0.285
PM7_COSMO_Area_square_ang	478.1
PM7_COSMO_Volue_cubic_ang	561.92
PM7_Electron_Affinity_ev	-0.285
PM7_Ionization_Energy_ev	8.72
PM7_Energy_Gap_ev	9.005
PM7_Global_Hardness_ev	4.5025
PM7_Global_Softness_ev	0.2220988339811216
PM7_Chemical_Potential_ev	-4.2175
PM7_Electronigativity_ev	4.2175
PM7_Back_Donation_Energy_ev	-1.125625
PM7_Electrophilicity_ev	1.9752699888950582
OPENEYE_Name	2-(1-adamantyl)ethyl 2-[4-[(2~{S})-2-hydroxy-3-(isopropylamino)propoxy]phenyl]acetate
SMILES	c1cc(ccc1CC(=O)OCCC23CC4CC(C2)CC(C4)C3)OCC(CNC(C)C)O
Canonical_SMILES	O[C@H](COc1ccc(cc1)CC(=O)OCC[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)CNC(C)C
InChI	1/C26H39NO4/c1-18(2)27-16-23(28)17-31-24-5-3-19(4-6-24)12-25(29)30-8-7-26-13-20-9-21(14-26)11-22(10-20)15-26/h3-6,18,20-23,27-28H,7-17H2,1-2H3
InChI_3D	1S/C26H39NO4/c1-18(2)27-16-23(28)17-31-24-5-3-19(4-6-24)12-25(29)30-8-7-26-13-20-9-21(14-26)11-22(10-20)15-26/h3-6,18,20-23,27-28H,7-17H2,1-2H3/t20-,21+,22-,23-,26+/m0/s1
AuxInfo	1/0/N:18,19,1,2,3,4,21,23,8,9,10,20,11,12,13,22,24,25,5,14,15,16,26,6,7,17,27,29,28,31,30/E:(1,2)(3,4)(5,6)(9,10,11)(13,14,15)(20,21,22)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s8s9s11;s8s10s12;s9s10s13;s11s12s13;;;s5s7;s17;;s21;;s18s19;s22s24;s22s25;d7;s26;s6s24;s7s23;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s29;/rC:.2176,8.3334,0;1.952,8.2882,0;.2438,9.3382,0;1.9782,9.2931,0;1.0719,7.8135,0;1.1242,9.8232,0;1.0199,5.8141,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;-4.0182,11.9576,0;-3.6168,13.3137,0;1.0459,6.8138,0;1.8206,3.2925,0;-1.408,12.3899,0;1.8466,4.2921,0;.2974,11.3452,0;-3.1395,12.4349,0;-.5553,11.8675,0;-2.2607,12.9122,0;.1411,5.3368,0;-.0329,12.7203,0;1.1502,10.8228,0;1.8726,5.2918,0;-.2214,8.0941,0;2.378,8.0264,0;-.1834,9.5981,0;2.4182,9.5305,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;-3.7796,11.5183,0;-4.2569,12.397,0;-4.4576,11.719,0;-4.0562,13.075,0;-3.1774,13.5523,0;-3.8555,13.753,0;1.5457,6.8008,0;.5461,6.8268,0;1.3208,3.3055,0;2.3204,3.2795,0;-1.6692,11.9635,0;-1.1468,12.8163,0;1.3468,4.3051,0;2.3464,4.2791,0;.5586,11.7716,0;.0363,10.9188,0;-2.9008,11.9956,0;-.8165,11.4412,0;-2.2477,13.4121,0;-.2716,13.1596,0;
Duplicates	ChEBI177733_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177733_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177733_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177733_s0_p0.sdf