CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06374_p7 (5813)

Formula C₃₀H₃₉N₂O₂

MW 459.65

InChIKey SIFNOOUKXBRGGB-QCYPOAEANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.64

logP 4.8256

PSA 49.31

MR 143.823

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.66729

PM7_Total_Energy_ev -5167.64829

PM7_Electronic_Energy_ev -52047.60237

PM7_Dipole_Debye 28.23902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.232

PM7_LUMO_Energy_ev -3.651

PM7_COSMO_Area_square_ang 487.97

PM7_COSMO_Volue_cubic_ang 617.71

PM7_Electron_Affinity_ev 3.651

PM7_Ionization_Energy_ev 10.232

PM7_Energy_Gap_ev 6.581

PM7_Global_Hardness_ev 3.2905

PM7_Global_Softness_ev 0.303905181583346

PM7_Chemical_Potential_ev -6.9415

PM7_Electronigativity_ev 6.9415

PM7_Back_Donation_Energy_ev -0.822625

PM7_Electrophilicity_ev 7.321747796687434

OPENEYE_Name ethyl-[2-[4-[[~{N}-ethyl-2-[(2~{R})-6-hydroxytetralin-2-yl]-5-methoxy-anilino]methyl]phenyl]ethyl]ammonium

SMILES c1cc(cc2c1CC(CC2)c3ccc(cc3N(Cc4ccc(cc4)CC[NH2+]CC)CC)OC)O

Canonical_SMILES CCN(c1cc(OC)ccc1[C@@H]1CCc2c(C1)ccc(c2)O)Cc1ccc(cc1)CC[NH2+]CC

InChI 1/C30H38N2O2/c1-4-31-17-16-22-6-8-23(9-7-22)21-32(5-2)30-20-28(34-3)14-15-29(30)26-11-10-25-19-27(33)13-12-24(25)18-26/h6-9,12-15,19-20,26,31,33H,4-5,10-11,16-18,21H2,1-3H3/p+1/fC30H39N2O2/h31H/q+1

InChI_3D 1S/C30H38N2O2/c1-4-31-17-16-22-6-8-23(9-7-22)21-32(5-2)30-20-28(34-3)14-15-29(30)26-11-10-25-19-27(33)13-12-24(25)18-26/h6-9,12-15,19-20,26,31,33H,4-5,10-11,16-18,21H2,1-3H3/p+1/t26-/m1/s1

AuxInfo 1/1/N:23,24,25,28,29,3,4,5,6,20,21,1,7,8,2,26,30,19,9,10,27,14,15,11,13,22,17,18,12,16,31,32,33,34/E:(6,7)(8,9)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;d2;;;s1;s2;s9d11;s3d4;s5d6;s10d12;s7d9;s8d10;s11;s13;s20;s12s19s21;;;;s14;s15;s23;s24;s26;s28s30;s16s27s29;s17;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s31;/rC:.8679,1.5135,0;3.4272,3.4166,0;9.7901,1.2309,0;9.4915,2.94,0;8.7999,1.0579,0;8.5013,2.767,0;0,1.0057,0;3.771,4.3611,0;.8679,-.4978,0;5.4014,3.7676,0;1.7358,1.0057,0;4.0722,2.6523,0;1.7371,0,0;10.1309,2.1711,0;8.1505,1.825,0;5.0575,2.823,0;;4.7599,4.5414,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;15.0562,3.0319,0;6.7761,.1981,0;6.0868,5.6547,0;11.1159,2.3433,0;7.1654,1.6529,0;14.0712,2.8597,0;5.8369,.5416,0;12.101,2.5154,0;13.0861,2.6876,0;6.1803,1.4808,0;-.8653,-.5012,0;5.102,5.4811,0;.8679,2.0135,0;2.9349,3.3291,0;10.1115,.8479,0;9.6639,3.4094,0;8.6296,.5878,0;8.1816,3.1515,0;-.4337,1.2544,0;3.4486,4.7432,0;.8677,-.9978,0;5.894,3.8529,0;2.2783,1.8942,0;2.922,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;15.1423,2.5393,0;14.9702,3.5244,0;15.5488,3.1179,0;6.9478,.6677,0;7.2456,.0264,0;6.6043,-.2715,0;6.1736,5.1623,0;6,6.1471,0;6.5792,5.7415,0;11.0299,2.8358,0;11.202,1.8507,0;7.2515,1.1604,0;7.0793,2.1454,0;13.9851,3.3523,0;14.1572,2.3672,0;5.3673,.7133,0;5.6652,.072,0;12.0149,3.008,0;12.1871,2.0229,0;13,3.1801,0;-.8646,-1.0012,0;13.1722,2.195,0;

Duplicates DB06374_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06374_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06374_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06374_p7.sdf

Formula	C₃₀H₃₉N₂O₂
MW	459.65
InChIKey	SIFNOOUKXBRGGB-QCYPOAEANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.64
logP	4.8256
PSA	49.31
MR	143.823
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.66729
PM7_Total_Energy_ev	-5167.64829
PM7_Electronic_Energy_ev	-52047.60237
PM7_Dipole_Debye	28.23902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.232
PM7_LUMO_Energy_ev	-3.651
PM7_COSMO_Area_square_ang	487.97
PM7_COSMO_Volue_cubic_ang	617.71
PM7_Electron_Affinity_ev	3.651
PM7_Ionization_Energy_ev	10.232
PM7_Energy_Gap_ev	6.581
PM7_Global_Hardness_ev	3.2905
PM7_Global_Softness_ev	0.303905181583346
PM7_Chemical_Potential_ev	-6.9415
PM7_Electronigativity_ev	6.9415
PM7_Back_Donation_Energy_ev	-0.822625
PM7_Electrophilicity_ev	7.321747796687434
OPENEYE_Name	ethyl-[2-[4-[[~{N}-ethyl-2-[(2~{R})-6-hydroxytetralin-2-yl]-5-methoxy-anilino]methyl]phenyl]ethyl]ammonium
SMILES	c1cc(cc2c1CC(CC2)c3ccc(cc3N(Cc4ccc(cc4)CC[NH2+]CC)CC)OC)O
Canonical_SMILES	CCN(c1cc(OC)ccc1[C@@H]1CCc2c(C1)ccc(c2)O)Cc1ccc(cc1)CC[NH2+]CC
InChI	1/C30H38N2O2/c1-4-31-17-16-22-6-8-23(9-7-22)21-32(5-2)30-20-28(34-3)14-15-29(30)26-11-10-25-19-27(33)13-12-24(25)18-26/h6-9,12-15,19-20,26,31,33H,4-5,10-11,16-18,21H2,1-3H3/p+1/fC30H39N2O2/h31H/q+1
InChI_3D	1S/C30H38N2O2/c1-4-31-17-16-22-6-8-23(9-7-22)21-32(5-2)30-20-28(34-3)14-15-29(30)26-11-10-25-19-27(33)13-12-24(25)18-26/h6-9,12-15,19-20,26,31,33H,4-5,10-11,16-18,21H2,1-3H3/p+1/t26-/m1/s1
AuxInfo	1/1/N:23,24,25,28,29,3,4,5,6,20,21,1,7,8,2,26,30,19,9,10,27,14,15,11,13,22,17,18,12,16,31,32,33,34/E:(6,7)(8,9)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;d2;;;s1;s2;s9d11;s3d4;s5d6;s10d12;s7d9;s8d10;s11;s13;s20;s12s19s21;;;;s14;s15;s23;s24;s26;s28s30;s16s27s29;s17;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s31;/rC:.8679,1.5135,0;3.4272,3.4166,0;9.7901,1.2309,0;9.4915,2.94,0;8.7999,1.0579,0;8.5013,2.767,0;0,1.0057,0;3.771,4.3611,0;.8679,-.4978,0;5.4014,3.7676,0;1.7358,1.0057,0;4.0722,2.6523,0;1.7371,0,0;10.1309,2.1711,0;8.1505,1.825,0;5.0575,2.823,0;;4.7599,4.5414,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;15.0562,3.0319,0;6.7761,.1981,0;6.0868,5.6547,0;11.1159,2.3433,0;7.1654,1.6529,0;14.0712,2.8597,0;5.8369,.5416,0;12.101,2.5154,0;13.0861,2.6876,0;6.1803,1.4808,0;-.8653,-.5012,0;5.102,5.4811,0;.8679,2.0135,0;2.9349,3.3291,0;10.1115,.8479,0;9.6639,3.4094,0;8.6296,.5878,0;8.1816,3.1515,0;-.4337,1.2544,0;3.4486,4.7432,0;.8677,-.9978,0;5.894,3.8529,0;2.2783,1.8942,0;2.922,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;15.1423,2.5393,0;14.9702,3.5244,0;15.5488,3.1179,0;6.9478,.6677,0;7.2456,.0264,0;6.6043,-.2715,0;6.1736,5.1623,0;6,6.1471,0;6.5792,5.7415,0;11.0299,2.8358,0;11.202,1.8507,0;7.2515,1.1604,0;7.0793,2.1454,0;13.9851,3.3523,0;14.1572,2.3672,0;5.3673,.7133,0;5.6652,.072,0;12.0149,3.008,0;12.1871,2.0229,0;13,3.1801,0;-.8646,-1.0012,0;13.1722,2.195,0;
Duplicates	DB06374_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06374_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06374_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06374_p7.sdf