CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110714_s0_p0 (11591)

Formula C₂₆H₃₀N₂O₃

MW 418.53

InChIKey GOEQMVDHLGAJRV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.51

logP 4.7596

PSA 42.96

MR 127.143

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.71336

PM7_Total_Energy_ev -4854.86924

PM7_Electronic_Energy_ev -41376.67391

PM7_Dipole_Debye 2.32776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.741

PM7_LUMO_Energy_ev 0.11

PM7_COSMO_Area_square_ang 465.34

PM7_COSMO_Volue_cubic_ang 521.48

PM7_Electron_Affinity_ev -0.11

PM7_Ionization_Energy_ev 7.741

PM7_Energy_Gap_ev 7.851

PM7_Global_Hardness_ev 3.9255

PM7_Global_Softness_ev 0.25474461851993374

PM7_Chemical_Potential_ev -3.8155

PM7_Electronigativity_ev 3.8155

PM7_Back_Donation_Energy_ev -0.981375

PM7_Electrophilicity_ev 1.8542912049420457

OPENEYE_Name ~{N}-[[(2~{S})-4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine

SMILES c1ccc(cc1)CN2c3ccccc3OC(C2)CNCCc4ccc(c(c4)OC)OC

Canonical_SMILES COc1ccc(cc1OC)CCNC[C@@H]1Oc2ccccc2N(C1)Cc1ccccc1

InChI 1/C26H30N2O3/c1-29-25-13-12-20(16-26(25)30-2)14-15-27-17-22-19-28(18-21-8-4-3-5-9-21)23-10-6-7-11-24(23)31-22/h3-13,16,22,27H,14-15,17-19H2,1-2H3

InChI_3D 1S/C26H30N2O3/c1-29-25-13-12-20(16-26(25)30-2)14-15-27-17-22-19-28(18-21-8-4-3-5-9-21)23-10-6-7-11-24(23)31-22/h3-13,16,22,27H,14-15,17-19H2,1-2H3/t22-/m0/s1

AuxInfo 1/0/N:21,22,1,2,3,4,5,6,7,9,10,8,11,23,26,12,25,24,19,14,13,20,15,16,17,18,28,27,30,31,29/E:(4,5)(8,9)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5;d8;;d6s7;s8d12;d9;d10s15;s11;s12d17;;s19;;;s14;s13;s20;s23;s15s19s24;s25s26;s16s20;s17s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:2.6035,-4.5093,0;1.736,-4.0117,0;3.471,-4.0119,0;;0,1.0056,0;1.7361,-3.0065,0;3.4711,-3.0067,0;2.8264,6.8304,0;.8679,-.4977,0;.8679,1.5135,0;2.187,7.5993,0;1.4956,5.7171,0;2.6036,-2.4989,0;2.4858,5.8902,0;1.7371,0,0;1.7358,1.0056,0;1.1968,7.4262,0;.8461,6.4842,0;3.4748,.0023,0;3.4735,1.0079,0;.9036,9.1332,0;-.7806,7.079,0;3.1285,5.1241,0;2.6037,-1.4989,0;4.0721,2.6524,0;3.7713,4.3581,0;2.6038,-.4989,0;4.4141,3.592,0;2.6012,1.5123,0;.5574,8.1951,0;-.139,6.312,0;2.6035,-5.0093,0;1.3034,-4.2623,0;3.9037,-4.2625,0;-.4326,-.2506,0;-.4337,1.2543,0;1.3024,-2.7578,0;3.9049,-2.758,0;3.319,6.9165,0;.8677,-.9977,0;.8679,2.0135,0;2.3594,8.0686,0;1.3253,5.247,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;1.3727,8.9602,0;.4345,9.3063,0;1.0767,9.6023,0;-.3972,7.3998,0;-1.1641,6.7582,0;-1.1015,7.4625,0;2.7455,4.8028,0;3.5116,5.4455,0;2.1037,-1.4989,0;3.1037,-1.4989,0;3.6022,2.8234,0;4.5419,2.4813,0;4.1543,4.6795,0;3.3883,4.0367,0;4.9065,3.6789,0;

Duplicates CHEMBL110714_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110714_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110714_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110714_s0_p0.sdf

Formula	C₂₆H₃₀N₂O₃
MW	418.53
InChIKey	GOEQMVDHLGAJRV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.51
logP	4.7596
PSA	42.96
MR	127.143
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.71336
PM7_Total_Energy_ev	-4854.86924
PM7_Electronic_Energy_ev	-41376.67391
PM7_Dipole_Debye	2.32776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.741
PM7_LUMO_Energy_ev	0.11
PM7_COSMO_Area_square_ang	465.34
PM7_COSMO_Volue_cubic_ang	521.48
PM7_Electron_Affinity_ev	-0.11
PM7_Ionization_Energy_ev	7.741
PM7_Energy_Gap_ev	7.851
PM7_Global_Hardness_ev	3.9255
PM7_Global_Softness_ev	0.25474461851993374
PM7_Chemical_Potential_ev	-3.8155
PM7_Electronigativity_ev	3.8155
PM7_Back_Donation_Energy_ev	-0.981375
PM7_Electrophilicity_ev	1.8542912049420457
OPENEYE_Name	~{N}-[[(2~{S})-4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
SMILES	c1ccc(cc1)CN2c3ccccc3OC(C2)CNCCc4ccc(c(c4)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)CCNC[C@@H]1Oc2ccccc2N(C1)Cc1ccccc1
InChI	1/C26H30N2O3/c1-29-25-13-12-20(16-26(25)30-2)14-15-27-17-22-19-28(18-21-8-4-3-5-9-21)23-10-6-7-11-24(23)31-22/h3-13,16,22,27H,14-15,17-19H2,1-2H3
InChI_3D	1S/C26H30N2O3/c1-29-25-13-12-20(16-26(25)30-2)14-15-27-17-22-19-28(18-21-8-4-3-5-9-21)23-10-6-7-11-24(23)31-22/h3-13,16,22,27H,14-15,17-19H2,1-2H3/t22-/m0/s1
AuxInfo	1/0/N:21,22,1,2,3,4,5,6,7,9,10,8,11,23,26,12,25,24,19,14,13,20,15,16,17,18,28,27,30,31,29/E:(4,5)(8,9)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5;d8;;d6s7;s8d12;d9;d10s15;s11;s12d17;;s19;;;s14;s13;s20;s23;s15s19s24;s25s26;s16s20;s17s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:2.6035,-4.5093,0;1.736,-4.0117,0;3.471,-4.0119,0;;0,1.0056,0;1.7361,-3.0065,0;3.4711,-3.0067,0;2.8264,6.8304,0;.8679,-.4977,0;.8679,1.5135,0;2.187,7.5993,0;1.4956,5.7171,0;2.6036,-2.4989,0;2.4858,5.8902,0;1.7371,0,0;1.7358,1.0056,0;1.1968,7.4262,0;.8461,6.4842,0;3.4748,.0023,0;3.4735,1.0079,0;.9036,9.1332,0;-.7806,7.079,0;3.1285,5.1241,0;2.6037,-1.4989,0;4.0721,2.6524,0;3.7713,4.3581,0;2.6038,-.4989,0;4.4141,3.592,0;2.6012,1.5123,0;.5574,8.1951,0;-.139,6.312,0;2.6035,-5.0093,0;1.3034,-4.2623,0;3.9037,-4.2625,0;-.4326,-.2506,0;-.4337,1.2543,0;1.3024,-2.7578,0;3.9049,-2.758,0;3.319,6.9165,0;.8677,-.9977,0;.8679,2.0135,0;2.3594,8.0686,0;1.3253,5.247,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;1.3727,8.9602,0;.4345,9.3063,0;1.0767,9.6023,0;-.3972,7.3998,0;-1.1641,6.7582,0;-1.1015,7.4625,0;2.7455,4.8028,0;3.5116,5.4455,0;2.1037,-1.4989,0;3.1037,-1.4989,0;3.6022,2.8234,0;4.5419,2.4813,0;4.1543,4.6795,0;3.3883,4.0367,0;4.9065,3.6789,0;
Duplicates	CHEMBL110714_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110714_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110714_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110714_s0_p0.sdf