CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103091 (3188)

Formula C₂₅H₄₁NO₃

MW 403.6

InChIKey OYPYXQXNEBSSGB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 12

Unbranched_Chain 10

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.59

logP 5.3558

PSA 49.77

MR 125.954

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.99617

PM7_Total_Energy_ev -4697.02426

PM7_Electronic_Energy_ev -43923.64005

PM7_Dipole_Debye 4.49702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.171

PM7_LUMO_Energy_ev 0.152

PM7_COSMO_Area_square_ang 467.12

PM7_COSMO_Volue_cubic_ang 551.18

PM7_Electron_Affinity_ev -0.152

PM7_Ionization_Energy_ev 8.171

PM7_Energy_Gap_ev 8.323

PM7_Global_Hardness_ev 4.1615

PM7_Global_Softness_ev 0.24029796948215787

PM7_Chemical_Potential_ev -4.0095

PM7_Electronigativity_ev 4.0095

PM7_Back_Donation_Energy_ev -1.040375

PM7_Electrophilicity_ev 1.931525922143458

OPENEYE_Name (2~{S},5~{S})-7-decyl-5-(hydroxymethyl)-2-isopropyl-1-methyl-5,6-dihydro-2~{H}-4,1-benzoxazocin-3-one

SMILES c1cc(c2c(c1)N(C(C(=O)OC(C2)CO)C(C)C)C)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCc1cccc2c1C[C@@H](CO)OC(=O)[C@@H](N2C)C(C)C

InChI 1/C25H41NO3/c1-5-6-7-8-9-10-11-12-14-20-15-13-16-23-22(20)17-21(18-27)29-25(28)24(19(2)3)26(23)4/h13,15-16,19,21,24,27H,5-12,14,17-18H2,1-4H3

InChI_3D 1S/C25H41NO3/c1-5-6-7-8-9-10-11-12-14-20-15-13-16-23-22(20)17-21(18-27)29-25(28)24(19(2)3)26(23)4/h13,15-16,19,21,24,27H,5-12,14,17-18H2,1-4H3/t21-,24-/m0/s1

AuxInfo 1/0/N:11,12,13,14,17,19,21,23,24,22,20,18,1,15,2,3,8,16,25,5,10,4,6,9,7,26,29,27,28/E:(2,3)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4;s7;s8;;;;;s5;s10;s11;s15;s17;s18;s19;s20;s21;s22s23;s9s12s13;s6s9s14;d7;s7s10;s16;s1;s2;s3;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;/rC:4.1932,-.0068,0;4.1983,-1.0124,0;3.319,.4943,0;2.4608,-1.0213,0;3.3293,-1.517,0;2.4555,-.0157,0;;1.7405,-1.7355,0;.7197,.7145,0;.7094,-1.7253,0;3.3665,-11.5169,0;-1.6585,2.0953,0;-.2916,2.458,0;2.1146,1.6377,0;3.333,-2.517,0;-.8091,-2.5952,0;3.3628,-10.5169,0;3.3367,-3.517,0;3.3591,-9.5169,0;3.3405,-4.517,0;3.3554,-8.517,0;3.3442,-5.517,0;3.3516,-7.517,0;3.3479,-6.517,0;-.7937,1.5932,0;1.7303,.7145,0;-.9222,.3867,0;-.0051,-1.0107,0;-1.6768,-3.0923,0;4.6252,.245,0;4.6323,-1.2608,0;3.3157,.9943,0;2.172,-1.9882,0;1.6072,-2.2174,0;.8497,1.1973,0;.8356,-2.2091,0;3.8665,-11.5151,0;2.8665,-11.5188,0;3.3684,-12.0169,0;-1.9096,1.6628,0;-1.4075,2.5277,0;-2.0909,2.3463,0;-.724,2.709,0;.1408,2.2069,0;-.0406,2.8904,0;2.5762,1.4456,0;1.653,1.8299,0;2.3067,2.0993,0;3.833,-2.5151,0;2.833,-2.5189,0;-.5605,-3.0291,0;-1.0576,-2.1614,0;2.8628,-10.5188,0;3.8628,-10.5151,0;3.8367,-3.5151,0;2.8367,-3.5188,0;2.8591,-9.5188,0;3.8591,-9.5151,0;3.8405,-4.5151,0;2.8405,-4.5188,0;2.8554,-8.5188,0;3.8554,-8.5151,0;3.8442,-5.5151,0;2.8442,-5.5188,0;2.8516,-7.5188,0;3.8516,-7.5151,0;3.8479,-6.5151,0;2.8479,-6.5188,0;-1.0448,1.1608,0;-1.6784,-3.5923,0;

Duplicates CHEMBL103091

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103091.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103091.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103091.sdf

Formula	C₂₅H₄₁NO₃
MW	403.6
InChIKey	OYPYXQXNEBSSGB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	12
Unbranched_Chain	10
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.59
logP	5.3558
PSA	49.77
MR	125.954
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.99617
PM7_Total_Energy_ev	-4697.02426
PM7_Electronic_Energy_ev	-43923.64005
PM7_Dipole_Debye	4.49702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.171
PM7_LUMO_Energy_ev	0.152
PM7_COSMO_Area_square_ang	467.12
PM7_COSMO_Volue_cubic_ang	551.18
PM7_Electron_Affinity_ev	-0.152
PM7_Ionization_Energy_ev	8.171
PM7_Energy_Gap_ev	8.323
PM7_Global_Hardness_ev	4.1615
PM7_Global_Softness_ev	0.24029796948215787
PM7_Chemical_Potential_ev	-4.0095
PM7_Electronigativity_ev	4.0095
PM7_Back_Donation_Energy_ev	-1.040375
PM7_Electrophilicity_ev	1.931525922143458
OPENEYE_Name	(2~{S},5~{S})-7-decyl-5-(hydroxymethyl)-2-isopropyl-1-methyl-5,6-dihydro-2~{H}-4,1-benzoxazocin-3-one
SMILES	c1cc(c2c(c1)N(C(C(=O)OC(C2)CO)C(C)C)C)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCc1cccc2c1C[C@@H](CO)OC(=O)[C@@H](N2C)C(C)C
InChI	1/C25H41NO3/c1-5-6-7-8-9-10-11-12-14-20-15-13-16-23-22(20)17-21(18-27)29-25(28)24(19(2)3)26(23)4/h13,15-16,19,21,24,27H,5-12,14,17-18H2,1-4H3
InChI_3D	1S/C25H41NO3/c1-5-6-7-8-9-10-11-12-14-20-15-13-16-23-22(20)17-21(18-27)29-25(28)24(19(2)3)26(23)4/h13,15-16,19,21,24,27H,5-12,14,17-18H2,1-4H3/t21-,24-/m0/s1
AuxInfo	1/0/N:11,12,13,14,17,19,21,23,24,22,20,18,1,15,2,3,8,16,25,5,10,4,6,9,7,26,29,27,28/E:(2,3)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4;s7;s8;;;;;s5;s10;s11;s15;s17;s18;s19;s20;s21;s22s23;s9s12s13;s6s9s14;d7;s7s10;s16;s1;s2;s3;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;/rC:4.1932,-.0068,0;4.1983,-1.0124,0;3.319,.4943,0;2.4608,-1.0213,0;3.3293,-1.517,0;2.4555,-.0157,0;;1.7405,-1.7355,0;.7197,.7145,0;.7094,-1.7253,0;3.3665,-11.5169,0;-1.6585,2.0953,0;-.2916,2.458,0;2.1146,1.6377,0;3.333,-2.517,0;-.8091,-2.5952,0;3.3628,-10.5169,0;3.3367,-3.517,0;3.3591,-9.5169,0;3.3405,-4.517,0;3.3554,-8.517,0;3.3442,-5.517,0;3.3516,-7.517,0;3.3479,-6.517,0;-.7937,1.5932,0;1.7303,.7145,0;-.9222,.3867,0;-.0051,-1.0107,0;-1.6768,-3.0923,0;4.6252,.245,0;4.6323,-1.2608,0;3.3157,.9943,0;2.172,-1.9882,0;1.6072,-2.2174,0;.8497,1.1973,0;.8356,-2.2091,0;3.8665,-11.5151,0;2.8665,-11.5188,0;3.3684,-12.0169,0;-1.9096,1.6628,0;-1.4075,2.5277,0;-2.0909,2.3463,0;-.724,2.709,0;.1408,2.2069,0;-.0406,2.8904,0;2.5762,1.4456,0;1.653,1.8299,0;2.3067,2.0993,0;3.833,-2.5151,0;2.833,-2.5189,0;-.5605,-3.0291,0;-1.0576,-2.1614,0;2.8628,-10.5188,0;3.8628,-10.5151,0;3.8367,-3.5151,0;2.8367,-3.5188,0;2.8591,-9.5188,0;3.8591,-9.5151,0;3.8405,-4.5151,0;2.8405,-4.5188,0;2.8554,-8.5188,0;3.8554,-8.5151,0;3.8442,-5.5151,0;2.8442,-5.5188,0;2.8516,-7.5188,0;3.8516,-7.5151,0;3.8479,-6.5151,0;2.8479,-6.5188,0;-1.0448,1.1608,0;-1.6784,-3.5923,0;
Duplicates	CHEMBL103091
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103091.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103091.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103091.sdf