CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106144_s0_p7 (6449)

Formula C₂₉H₃₇N₂O₃

MW 461.62

InChIKey PAHAMFYIPSIRLN-JQYFTXGZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 7

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 5.99

logP 4.5128

PSA 47.54

MR 142.821

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.36729

PM7_Total_Energy_ev -5312.16969

PM7_Electronic_Energy_ev -54166.1125

PM7_Dipole_Debye 20.1394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.533

PM7_LUMO_Energy_ev -3.507

PM7_COSMO_Area_square_ang 458.16

PM7_COSMO_Volue_cubic_ang 608.92

PM7_Electron_Affinity_ev 3.507

PM7_Ionization_Energy_ev 9.533

PM7_Energy_Gap_ev 6.026

PM7_Global_Hardness_ev 3.013

PM7_Global_Softness_ev 0.3318951211417192

PM7_Chemical_Potential_ev -6.52

PM7_Electronigativity_ev 6.52

PM7_Back_Donation_Energy_ev -0.75325

PM7_Electrophilicity_ev 7.05449717889147

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

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

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

InChI 1/C29H36N2O3/c1-32-28-16-15-23(20-29(28)33-2)17-19-30-18-9-8-12-25-22-31(21-24-10-4-3-5-11-24)26-13-6-7-14-27(26)34-25/h3-7,10-11,13-16,20,25,30H,8-9,12,17-19,21-22H2,1-2H3/p+1/fC29H37N2O3/h30H/q+1

InChI_3D 1S/C29H36N2O3/c1-32-28-16-15-23(20-29(28)33-2)17-19-30-18-9-8-12-25-22-31(21-24-10-4-3-5-11-24)26-13-6-7-14-27(26)34-25/h3-7,10-11,13-16,20,25,30H,8-9,12,17-19,21-22H2,1-2H3/p+1/t25-/m0/s1

AuxInfo 1/1/N:21,22,1,2,3,4,5,26,27,6,7,25,9,10,8,11,23,29,28,12,24,19,14,13,20,15,16,17,18,31,30,33,34,32/E:(4,5)(10,11)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5;d8;;d6s7;s8d12;d9;d10s15;s11;s12d17;;s19;;;s14;s13;s20;s25;s26;s23;s27;s15s19s24;s28s29;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;s29;s29;s31;s31;/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;7.4509,9.4052,0;.8679,-.4977,0;.8679,1.5135,0;7.797,10.3435,0;5.8213,10.0011,0;2.6036,-2.4989,0;6.4663,9.2302,0;1.7371,0,0;1.7358,1.0056,0;7.152,11.1144,0;6.1609,10.9472,0;3.4748,.0023,0;3.4735,1.0079,0;8.4837,12.2219,0;4.5342,11.542,0;6.1243,8.2905,0;2.6037,-1.4989,0;4.0721,2.6524,0;4.4141,3.592,0;4.7561,4.5317,0;5.7822,7.3508,0;5.0982,5.4714,0;2.6038,-.4989,0;5.4402,6.4111,0;2.6012,1.5123,0;7.4982,12.0526,0;5.5192,11.7142,0;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;7.7717,9.0217,0;.8677,-.9977,0;.8679,2.0135,0;8.2897,10.4288,0;5.329,9.9136,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;8.5684,11.7291,0;8.3991,12.7147,0;8.9765,12.3066,0;4.6203,11.0494,0;4.4481,12.0345,0;4.0416,11.4559,0;5.6544,8.4615,0;6.5941,8.1195,0;2.1037,-1.4989,0;3.1037,-1.4989,0;4.5419,2.4813,0;3.6022,2.8234,0;4.8839,3.421,0;3.9442,3.7631,0;5.226,4.3607,0;4.2863,4.7027,0;5.3124,7.5218,0;6.2521,7.1798,0;5.568,5.3004,0;4.6283,5.6424,0;4.9704,6.5821,0;5.91,6.2401,0;

Duplicates CHEMBL106144_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106144_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106144_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106144_s0_p7.sdf

Formula	C₂₉H₃₇N₂O₃
MW	461.62
InChIKey	PAHAMFYIPSIRLN-JQYFTXGZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	7
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	5.99
logP	4.5128
PSA	47.54
MR	142.821
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.36729
PM7_Total_Energy_ev	-5312.16969
PM7_Electronic_Energy_ev	-54166.1125
PM7_Dipole_Debye	20.1394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.533
PM7_LUMO_Energy_ev	-3.507
PM7_COSMO_Area_square_ang	458.16
PM7_COSMO_Volue_cubic_ang	608.92
PM7_Electron_Affinity_ev	3.507
PM7_Ionization_Energy_ev	9.533
PM7_Energy_Gap_ev	6.026
PM7_Global_Hardness_ev	3.013
PM7_Global_Softness_ev	0.3318951211417192
PM7_Chemical_Potential_ev	-6.52
PM7_Electronigativity_ev	6.52
PM7_Back_Donation_Energy_ev	-0.75325
PM7_Electrophilicity_ev	7.05449717889147
OPENEYE_Name	4-[(2~{S},4~{R})-4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl]butyl-[2-(3,4-dimethoxyphenyl)ethyl]ammonium
SMILES	c1ccc(cc1)CN2c3ccccc3OC(C2)CCCC[NH2+]CCc4ccc(c(c4)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)CC[NH2+]CCCC[C@@H]1Oc2ccccc2N(C1)Cc1ccccc1
InChI	1/C29H36N2O3/c1-32-28-16-15-23(20-29(28)33-2)17-19-30-18-9-8-12-25-22-31(21-24-10-4-3-5-11-24)26-13-6-7-14-27(26)34-25/h3-7,10-11,13-16,20,25,30H,8-9,12,17-19,21-22H2,1-2H3/p+1/fC29H37N2O3/h30H/q+1
InChI_3D	1S/C29H36N2O3/c1-32-28-16-15-23(20-29(28)33-2)17-19-30-18-9-8-12-25-22-31(21-24-10-4-3-5-11-24)26-13-6-7-14-27(26)34-25/h3-7,10-11,13-16,20,25,30H,8-9,12,17-19,21-22H2,1-2H3/p+1/t25-/m0/s1
AuxInfo	1/1/N:21,22,1,2,3,4,5,26,27,6,7,25,9,10,8,11,23,29,28,12,24,19,14,13,20,15,16,17,18,31,30,33,34,32/E:(4,5)(10,11)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5;d8;;d6s7;s8d12;d9;d10s15;s11;s12d17;;s19;;;s14;s13;s20;s25;s26;s23;s27;s15s19s24;s28s29;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;s29;s29;s31;s31;/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;7.4509,9.4052,0;.8679,-.4977,0;.8679,1.5135,0;7.797,10.3435,0;5.8213,10.0011,0;2.6036,-2.4989,0;6.4663,9.2302,0;1.7371,0,0;1.7358,1.0056,0;7.152,11.1144,0;6.1609,10.9472,0;3.4748,.0023,0;3.4735,1.0079,0;8.4837,12.2219,0;4.5342,11.542,0;6.1243,8.2905,0;2.6037,-1.4989,0;4.0721,2.6524,0;4.4141,3.592,0;4.7561,4.5317,0;5.7822,7.3508,0;5.0982,5.4714,0;2.6038,-.4989,0;5.4402,6.4111,0;2.6012,1.5123,0;7.4982,12.0526,0;5.5192,11.7142,0;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;7.7717,9.0217,0;.8677,-.9977,0;.8679,2.0135,0;8.2897,10.4288,0;5.329,9.9136,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;8.5684,11.7291,0;8.3991,12.7147,0;8.9765,12.3066,0;4.6203,11.0494,0;4.4481,12.0345,0;4.0416,11.4559,0;5.6544,8.4615,0;6.5941,8.1195,0;2.1037,-1.4989,0;3.1037,-1.4989,0;4.5419,2.4813,0;3.6022,2.8234,0;4.8839,3.421,0;3.9442,3.7631,0;5.226,4.3607,0;4.2863,4.7027,0;5.3124,7.5218,0;6.2521,7.1798,0;5.568,5.3004,0;4.6283,5.6424,0;4.9704,6.5821,0;5.91,6.2401,0;
Duplicates	CHEMBL106144_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106144_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106144_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106144_s0_p7.sdf