CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110714_s0_p7 (11592)

Formula C₂₆H₃₁N₂O₃

MW 419.54

InChIKey GOEQMVDHLGAJRV-IXCIECJNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.51

logP 3.3425

PSA 47.54

MR 128.4

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.43178

PM7_Total_Energy_ev -4862.07238

PM7_Electronic_Energy_ev -43457.88588

PM7_Dipole_Debye 4.01691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.616

PM7_LUMO_Energy_ev -3.71

PM7_COSMO_Area_square_ang 446.31

PM7_COSMO_Volue_cubic_ang 532.45

PM7_Electron_Affinity_ev 3.71

PM7_Ionization_Energy_ev 10.616

PM7_Energy_Gap_ev 6.906

PM7_Global_Hardness_ev 3.453

PM7_Global_Softness_ev 0.2896032435563278

PM7_Chemical_Potential_ev -7.163

PM7_Electronigativity_ev 7.163

PM7_Back_Donation_Energy_ev -0.86325

PM7_Electrophilicity_ev 7.429564002316826

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

SMILES c1ccc(cc1)CN2c3ccccc3OC(C2)C[NH2+]CCc4ccc(c(c4)OC)OC

Canonical_SMILES COc1ccc(cc1OC)CC[NH2+]C[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/p+1/fC26H31N2O3/h27H/q+1

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/p+1/t22-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;6.4248,6.5862,0;.8679,-.4977,0;.8679,1.5135,0;6.7709,7.5244,0;4.7952,7.1821,0;2.6036,-2.4989,0;5.4402,6.4111,0;1.7371,0,0;1.7358,1.0056,0;6.1259,8.2954,0;5.1348,8.1281,0;3.4748,.0023,0;3.4735,1.0079,0;7.4576,9.4028,0;3.5081,8.7229,0;5.0982,5.4714,0;2.6037,-1.4989,0;4.0721,2.6524,0;4.7561,4.5317,0;2.6038,-.4989,0;4.4141,3.592,0;2.6012,1.5123,0;6.4721,9.2335,0;4.4931,8.8951,0;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;6.7456,6.2027,0;.8677,-.9977,0;.8679,2.0135,0;7.2636,7.6098,0;4.3029,7.0945,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;7.5423,8.9101,0;7.373,9.8956,0;7.9504,9.4875,0;3.5942,8.2304,0;3.422,9.2154,0;3.0155,8.6368,0;5.568,5.3004,0;4.6283,5.6424,0;2.1037,-1.4989,0;3.1037,-1.4989,0;4.5419,2.4813,0;3.6022,2.8234,0;5.226,4.3607,0;4.2863,4.7027,0;3.9442,3.7631,0;4.8839,3.421,0;

Duplicates CHEMBL110714_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110714_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110714_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110714_s0_p7.sdf

Formula	C₂₆H₃₁N₂O₃
MW	419.54
InChIKey	GOEQMVDHLGAJRV-IXCIECJNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.51
logP	3.3425
PSA	47.54
MR	128.4
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.43178
PM7_Total_Energy_ev	-4862.07238
PM7_Electronic_Energy_ev	-43457.88588
PM7_Dipole_Debye	4.01691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.616
PM7_LUMO_Energy_ev	-3.71
PM7_COSMO_Area_square_ang	446.31
PM7_COSMO_Volue_cubic_ang	532.45
PM7_Electron_Affinity_ev	3.71
PM7_Ionization_Energy_ev	10.616
PM7_Energy_Gap_ev	6.906
PM7_Global_Hardness_ev	3.453
PM7_Global_Softness_ev	0.2896032435563278
PM7_Chemical_Potential_ev	-7.163
PM7_Electronigativity_ev	7.163
PM7_Back_Donation_Energy_ev	-0.86325
PM7_Electrophilicity_ev	7.429564002316826
OPENEYE_Name	[(2~{S})-4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]ammonium
SMILES	c1ccc(cc1)CN2c3ccccc3OC(C2)C[NH2+]CCc4ccc(c(c4)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)CC[NH2+]C[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/p+1/fC26H31N2O3/h27H/q+1
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/p+1/t22-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;6.4248,6.5862,0;.8679,-.4977,0;.8679,1.5135,0;6.7709,7.5244,0;4.7952,7.1821,0;2.6036,-2.4989,0;5.4402,6.4111,0;1.7371,0,0;1.7358,1.0056,0;6.1259,8.2954,0;5.1348,8.1281,0;3.4748,.0023,0;3.4735,1.0079,0;7.4576,9.4028,0;3.5081,8.7229,0;5.0982,5.4714,0;2.6037,-1.4989,0;4.0721,2.6524,0;4.7561,4.5317,0;2.6038,-.4989,0;4.4141,3.592,0;2.6012,1.5123,0;6.4721,9.2335,0;4.4931,8.8951,0;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;6.7456,6.2027,0;.8677,-.9977,0;.8679,2.0135,0;7.2636,7.6098,0;4.3029,7.0945,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;7.5423,8.9101,0;7.373,9.8956,0;7.9504,9.4875,0;3.5942,8.2304,0;3.422,9.2154,0;3.0155,8.6368,0;5.568,5.3004,0;4.6283,5.6424,0;2.1037,-1.4989,0;3.1037,-1.4989,0;4.5419,2.4813,0;3.6022,2.8234,0;5.226,4.3607,0;4.2863,4.7027,0;3.9442,3.7631,0;4.8839,3.421,0;
Duplicates	CHEMBL110714_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110714_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110714_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110714_s0_p7.sdf