CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12605_p0 (10376)

Formula C₂₇H₃₆N₂O₄

MW 452.59

InChIKey VAZNEHLGJGSQEL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 70

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.52

logP 4.86248

PSA 71.79

MR 130.757

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.49491

PM7_Total_Energy_ev -5354.70902

PM7_Electronic_Energy_ev -52782.46177

PM7_Dipole_Debye 4.77498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.531

PM7_LUMO_Energy_ev -0.461

PM7_COSMO_Area_square_ang 456.01

PM7_COSMO_Volue_cubic_ang 613.91

PM7_Electron_Affinity_ev 0.461

PM7_Ionization_Energy_ev 8.531

PM7_Energy_Gap_ev 8.07

PM7_Global_Hardness_ev 4.035

PM7_Global_Softness_ev 0.24783147459727387

PM7_Chemical_Potential_ev -4.496

PM7_Electronigativity_ev 4.496

PM7_Back_Donation_Energy_ev -1.00875

PM7_Electrophilicity_ev 2.5048346964064434

OPENEYE_Name methyl 3-[2-[[(4~{S})-4-cyano-4-(3,4-dimethoxyphenyl)-5-methyl-hexyl]-methyl-amino]ethyl]benzoate

SMILES C(#N)C(c1ccc(c(c1)OC)OC)(CCCN(C)CCc2cccc(c2)C(=O)OC)C(C)C

Canonical_SMILES COC(=O)c1cccc(c1)CCN(CCC[C@@](c1ccc(c(c1)OC)OC)(C(C)C)C#N)C

InChI 1/C27H36N2O4/c1-20(2)27(19-28,23-11-12-24(31-4)25(18-23)32-5)14-8-15-29(3)16-13-21-9-7-10-22(17-21)26(30)33-6/h7,9-12,17-18,20H,8,13-16H2,1-6H3

InChI_3D 1S/C27H36N2O4/c1-20(2)27(19-28,23-11-12-24(31-4)25(18-23)32-5)14-8-15-29(3)16-13-21-9-7-10-22(17-21)26(30)33-6/h7,9-12,17-18,20H,8,13-16H2,1-6H3/t27-/m0/s1

AuxInfo 1/0/N:15,16,17,18,19,20,2,22,4,3,5,6,21,23,25,24,7,8,1,26,10,9,11,12,13,14,27,28,29,30,31,32,33/E:(1,2)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;;;s3d7;d4s7;s5d8;s6;s8d12;s9;;;;;;;s10;;s22;s21;s22;s15s16;s1s11s23s26;t1;s17s24s25;d14;s12s18;s13s19;s14s20;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:3.9641,6.1444,0;-.8675,.4975,0;;-.8675,1.5027,0;3.0879,9.3927,0;2.5916,10.2609,0;.8675,1.5027,0;1.5839,8.5274,0;.8675,.4975,0;0,2.0104,0;2.5891,8.5259,0;1.5864,10.2624,0;1.0775,9.3956,0;1.7328,-.0038,0;4.8301,6.6444,0;5.1962,8.0104,0;-.866,5.5104,0;1.594,11.9944,0;-.4213,10.2638,0;.8646,-1.5025,0;0,3.0104,0;1.732,6.0104,0;2.5981,6.5104,0;0,4.0104,0;.866,5.5104,0;4.3301,7.5104,0;3.4641,7.0104,0;4.4641,5.2783,0;0,5.0104,0;2.5995,.495,0;1.0902,11.1306,0;.0775,9.3971,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.5879,9.392,0;2.8429,10.6932,0;1.3012,1.7514,0;1.3346,8.094,0;5.2631,6.8944,0;4.3971,6.3944,0;5.0801,6.2114,0;4.9462,8.4434,0;5.4462,7.5774,0;5.6292,8.2604,0;-.616,5.9434,0;-1.116,5.0774,0;-1.299,5.7604,0;2.026,11.7425,0;1.1621,12.2463,0;1.8459,12.4263,0;.0121,10.5132,0;-.8547,10.0145,0;-.6707,10.6972,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;.5,3.0104,0;-.5,3.0104,0;1.482,6.4434,0;1.982,5.5774,0;2.3481,6.9434,0;2.8481,6.0774,0;-.5,4.0104,0;.5,4.0104,0;.616,5.9434,0;1.116,5.0774,0;4.0801,7.9434,0;

Duplicates DB12605_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12605_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12605_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12605_p0.sdf

Formula	C₂₇H₃₆N₂O₄
MW	452.59
InChIKey	VAZNEHLGJGSQEL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	70
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.52
logP	4.86248
PSA	71.79
MR	130.757
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.49491
PM7_Total_Energy_ev	-5354.70902
PM7_Electronic_Energy_ev	-52782.46177
PM7_Dipole_Debye	4.77498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.531
PM7_LUMO_Energy_ev	-0.461
PM7_COSMO_Area_square_ang	456.01
PM7_COSMO_Volue_cubic_ang	613.91
PM7_Electron_Affinity_ev	0.461
PM7_Ionization_Energy_ev	8.531
PM7_Energy_Gap_ev	8.07
PM7_Global_Hardness_ev	4.035
PM7_Global_Softness_ev	0.24783147459727387
PM7_Chemical_Potential_ev	-4.496
PM7_Electronigativity_ev	4.496
PM7_Back_Donation_Energy_ev	-1.00875
PM7_Electrophilicity_ev	2.5048346964064434
OPENEYE_Name	methyl 3-[2-[[(4~{S})-4-cyano-4-(3,4-dimethoxyphenyl)-5-methyl-hexyl]-methyl-amino]ethyl]benzoate
SMILES	C(#N)C(c1ccc(c(c1)OC)OC)(CCCN(C)CCc2cccc(c2)C(=O)OC)C(C)C
Canonical_SMILES	COC(=O)c1cccc(c1)CCN(CCC[C@@](c1ccc(c(c1)OC)OC)(C(C)C)C#N)C
InChI	1/C27H36N2O4/c1-20(2)27(19-28,23-11-12-24(31-4)25(18-23)32-5)14-8-15-29(3)16-13-21-9-7-10-22(17-21)26(30)33-6/h7,9-12,17-18,20H,8,13-16H2,1-6H3
InChI_3D	1S/C27H36N2O4/c1-20(2)27(19-28,23-11-12-24(31-4)25(18-23)32-5)14-8-15-29(3)16-13-21-9-7-10-22(17-21)26(30)33-6/h7,9-12,17-18,20H,8,13-16H2,1-6H3/t27-/m0/s1
AuxInfo	1/0/N:15,16,17,18,19,20,2,22,4,3,5,6,21,23,25,24,7,8,1,26,10,9,11,12,13,14,27,28,29,30,31,32,33/E:(1,2)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;;;s3d7;d4s7;s5d8;s6;s8d12;s9;;;;;;;s10;;s22;s21;s22;s15s16;s1s11s23s26;t1;s17s24s25;d14;s12s18;s13s19;s14s20;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:3.9641,6.1444,0;-.8675,.4975,0;;-.8675,1.5027,0;3.0879,9.3927,0;2.5916,10.2609,0;.8675,1.5027,0;1.5839,8.5274,0;.8675,.4975,0;0,2.0104,0;2.5891,8.5259,0;1.5864,10.2624,0;1.0775,9.3956,0;1.7328,-.0038,0;4.8301,6.6444,0;5.1962,8.0104,0;-.866,5.5104,0;1.594,11.9944,0;-.4213,10.2638,0;.8646,-1.5025,0;0,3.0104,0;1.732,6.0104,0;2.5981,6.5104,0;0,4.0104,0;.866,5.5104,0;4.3301,7.5104,0;3.4641,7.0104,0;4.4641,5.2783,0;0,5.0104,0;2.5995,.495,0;1.0902,11.1306,0;.0775,9.3971,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.5879,9.392,0;2.8429,10.6932,0;1.3012,1.7514,0;1.3346,8.094,0;5.2631,6.8944,0;4.3971,6.3944,0;5.0801,6.2114,0;4.9462,8.4434,0;5.4462,7.5774,0;5.6292,8.2604,0;-.616,5.9434,0;-1.116,5.0774,0;-1.299,5.7604,0;2.026,11.7425,0;1.1621,12.2463,0;1.8459,12.4263,0;.0121,10.5132,0;-.8547,10.0145,0;-.6707,10.6972,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;.5,3.0104,0;-.5,3.0104,0;1.482,6.4434,0;1.982,5.5774,0;2.3481,6.9434,0;2.8481,6.0774,0;-.5,4.0104,0;.5,4.0104,0;.616,5.9434,0;1.116,5.0774,0;4.0801,7.9434,0;
Duplicates	DB12605_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12605_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12605_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12605_p0.sdf