CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106269_s0_p7 (6592)

Formula C₂₈H₃₅N₂O₃

MW 447.6

InChIKey ZOJMNLDMVXJRKS-ZXWOBQHNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 6

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 1

XLogP3 0

XLogP 5.5

logP 4.1227

PSA 47.54

MR 138.014

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.26919

PM7_Total_Energy_ev -5162.12927

PM7_Electronic_Energy_ev -44976.68297

PM7_Dipole_Debye 12.41442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.712

PM7_LUMO_Energy_ev -3.59

PM7_COSMO_Area_square_ang 506.15

PM7_COSMO_Volue_cubic_ang 568.88

PM7_Electron_Affinity_ev 3.59

PM7_Ionization_Energy_ev 9.712

PM7_Energy_Gap_ev 6.122

PM7_Global_Hardness_ev 3.061

PM7_Global_Softness_ev 0.3266906239790918

PM7_Chemical_Potential_ev -6.651

PM7_Electronigativity_ev 6.651

PM7_Back_Donation_Energy_ev -0.76525

PM7_Electrophilicity_ev 7.2257107154524665

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

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

Canonical_SMILES COc1ccc(cc1OC)CC[NH2+]CCC[C@@H]1Oc2ccccc2N(C1)Cc1ccccc1

InChI 1/C28H34N2O3/c1-31-27-15-14-22(19-28(27)32-2)16-18-29-17-8-11-24-21-30(20-23-9-4-3-5-10-23)25-12-6-7-13-26(25)33-24/h3-7,9-10,12-15,19,24,29H,8,11,16-18,20-21H2,1-2H3/p+1/fC28H35N2O3/h29H/q+1

InChI_3D 1S/C28H34N2O3/c1-31-27-15-14-22(19-28(27)32-2)16-18-29-17-8-11-24-21-30(20-23-9-4-3-5-10-23)25-12-6-7-13-26(25)33-24/h3-7,9-10,12-15,19,24,29H,8,11,16-18,20-21H2,1-2H3/p+1/t24-/m0/s1

AuxInfo 1/1/N:21,22,1,2,3,4,5,26,6,7,25,9,10,8,11,23,28,27,12,24,19,14,13,20,15,16,17,18,30,29,32,33,31/E:(4,5)(9,10)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5;d8;;d6s7;s8d12;d9;d10s15;s11;s12d17;;s19;;;s14;s13;s20;s25;s23;s26;s15s19s24;s27s28;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;s27;s27;s28;s28;s30;s30;/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;9.8795,2.5236,0;.8679,-.4977,0;.8679,1.5135,0;10.8207,2.1856,0;9.2885,.8922,0;2.6036,-2.4989,0;9.1125,1.8819,0;1.7371,0,0;1.7358,1.0056,0;10.9967,1.1959,0;10.2315,.5442,0;3.4748,.0023,0;3.4735,1.0079,0;12.7011,1.5042,0;11.3467,-.781,0;8.1728,2.2239,0;2.6037,-1.4989,0;4.0721,2.6524,0;4.4141,3.592,0;7.2332,2.5659,0;5.3538,3.25,0;2.6038,-.4989,0;6.2935,2.908,0;2.6012,1.5123,0;11.9379,.858,0;10.4066,-.4404,0;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;9.792,3.0158,0;.8677,-.9977,0;.8679,2.0135,0;11.2028,2.5081,0;8.905,.5714,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;12.378,1.8858,0;13.0242,1.1226,0;13.0827,1.8272,0;11.5171,-.3109,0;11.1764,-1.2511,0;11.8168,-.9514,0;8.0018,1.7541,0;8.3439,2.6937,0;2.1037,-1.4989,0;3.1037,-1.4989,0;3.6022,2.8234,0;4.5419,2.4813,0;4.5851,4.0619,0;3.9442,3.7631,0;7.0621,2.0961,0;7.4042,3.0358,0;5.1828,2.7802,0;5.5248,3.7199,0;6.1225,2.4381,0;6.4645,3.3778,0;

Duplicates CHEMBL106269_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106269_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106269_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106269_s0_p7.sdf

Formula	C₂₈H₃₅N₂O₃
MW	447.6
InChIKey	ZOJMNLDMVXJRKS-ZXWOBQHNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	6
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	1
XLogP3	0
XLogP	5.5
logP	4.1227
PSA	47.54
MR	138.014
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.26919
PM7_Total_Energy_ev	-5162.12927
PM7_Electronic_Energy_ev	-44976.68297
PM7_Dipole_Debye	12.41442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.712
PM7_LUMO_Energy_ev	-3.59
PM7_COSMO_Area_square_ang	506.15
PM7_COSMO_Volue_cubic_ang	568.88
PM7_Electron_Affinity_ev	3.59
PM7_Ionization_Energy_ev	9.712
PM7_Energy_Gap_ev	6.122
PM7_Global_Hardness_ev	3.061
PM7_Global_Softness_ev	0.3266906239790918
PM7_Chemical_Potential_ev	-6.651
PM7_Electronigativity_ev	6.651
PM7_Back_Donation_Energy_ev	-0.76525
PM7_Electrophilicity_ev	7.2257107154524665
OPENEYE_Name	3-[(2~{S},4~{R})-4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl]propyl-[2-(3,4-dimethoxyphenyl)ethyl]ammonium
SMILES	c1ccc(cc1)CN2c3ccccc3OC(C2)CCC[NH2+]CCc4ccc(c(c4)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)CC[NH2+]CCC[C@@H]1Oc2ccccc2N(C1)Cc1ccccc1
InChI	1/C28H34N2O3/c1-31-27-15-14-22(19-28(27)32-2)16-18-29-17-8-11-24-21-30(20-23-9-4-3-5-10-23)25-12-6-7-13-26(25)33-24/h3-7,9-10,12-15,19,24,29H,8,11,16-18,20-21H2,1-2H3/p+1/fC28H35N2O3/h29H/q+1
InChI_3D	1S/C28H34N2O3/c1-31-27-15-14-22(19-28(27)32-2)16-18-29-17-8-11-24-21-30(20-23-9-4-3-5-10-23)25-12-6-7-13-26(25)33-24/h3-7,9-10,12-15,19,24,29H,8,11,16-18,20-21H2,1-2H3/p+1/t24-/m0/s1
AuxInfo	1/1/N:21,22,1,2,3,4,5,26,6,7,25,9,10,8,11,23,28,27,12,24,19,14,13,20,15,16,17,18,30,29,32,33,31/E:(4,5)(9,10)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5;d8;;d6s7;s8d12;d9;d10s15;s11;s12d17;;s19;;;s14;s13;s20;s25;s23;s26;s15s19s24;s27s28;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;s27;s27;s28;s28;s30;s30;/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;9.8795,2.5236,0;.8679,-.4977,0;.8679,1.5135,0;10.8207,2.1856,0;9.2885,.8922,0;2.6036,-2.4989,0;9.1125,1.8819,0;1.7371,0,0;1.7358,1.0056,0;10.9967,1.1959,0;10.2315,.5442,0;3.4748,.0023,0;3.4735,1.0079,0;12.7011,1.5042,0;11.3467,-.781,0;8.1728,2.2239,0;2.6037,-1.4989,0;4.0721,2.6524,0;4.4141,3.592,0;7.2332,2.5659,0;5.3538,3.25,0;2.6038,-.4989,0;6.2935,2.908,0;2.6012,1.5123,0;11.9379,.858,0;10.4066,-.4404,0;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;9.792,3.0158,0;.8677,-.9977,0;.8679,2.0135,0;11.2028,2.5081,0;8.905,.5714,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;12.378,1.8858,0;13.0242,1.1226,0;13.0827,1.8272,0;11.5171,-.3109,0;11.1764,-1.2511,0;11.8168,-.9514,0;8.0018,1.7541,0;8.3439,2.6937,0;2.1037,-1.4989,0;3.1037,-1.4989,0;3.6022,2.8234,0;4.5419,2.4813,0;4.5851,4.0619,0;3.9442,3.7631,0;7.0621,2.0961,0;7.4042,3.0358,0;5.1828,2.7802,0;5.5248,3.7199,0;6.1225,2.4381,0;6.4645,3.3778,0;
Duplicates	CHEMBL106269_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106269_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106269_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106269_s0_p7.sdf