CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12605_p7 (10377)

Formula C₂₇H₃₇N₂O₄

MW 453.6

InChIKey VAZNEHLGJGSQEL-JREDKEELNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.52

logP 3.44538

PSA 72.99

MR 132.014

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.77604

PM7_Total_Energy_ev -5361.92415

PM7_Electronic_Energy_ev -53532.62298

PM7_Dipole_Debye 15.35792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.192

PM7_LUMO_Energy_ev -3.823

PM7_COSMO_Area_square_ang 455.95

PM7_COSMO_Volue_cubic_ang 611.67

PM7_Electron_Affinity_ev 3.823

PM7_Ionization_Energy_ev 11.192

PM7_Energy_Gap_ev 7.369

PM7_Global_Hardness_ev 3.6845

PM7_Global_Softness_ev 0.27140724657348353

PM7_Chemical_Potential_ev -7.5075

PM7_Electronigativity_ev 7.5075

PM7_Back_Donation_Energy_ev -0.921125

PM7_Electrophilicity_ev 7.648603100827792

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

SMILES C(#N)C(c1ccc(c(c1)OC)OC)(CCC[NH+](C)CCc2cccc(c2)C(=O)OC)C(C)C

Canonical_SMILES COC(=O)c1cccc(c1)CC[N@@H+](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/p+1/fC27H37N2O4/h29H/q+1

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/p+1/t27-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:6,4.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;6.8653,.7591,0;6.8697,-.2409,0;.8675,1.5027,0;5.1302,.7565,0;.8675,.4975,0;0,2.0104,0;6,1.2604,0;5.9999,-.7448,0;5.1257,-.2486,0;1.7328,-.0038,0;7,4.0104,0;8,3.0104,0;2,4.0104,0;6.8725,-2.2409,0;4.2619,-1.7499,0;.8646,-1.5025,0;0,3.0104,0;4,3.0104,0;5,3.0104,0;1,3.0104,0;3,3.0104,0;7,3.0104,0;6,3.0104,0;6,5.0104,0;2,3.0104,0;2.5995,.495,0;6.0043,-1.7447,0;4.2604,-.7499,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;7.298,1.0098,0;7.3034,-.4896,0;1.3012,1.7514,0;4.6976,1.0072,0;6.5,4.0104,0;7.5,4.0104,0;7,4.5104,0;8,3.5104,0;8,2.5104,0;8.5,3.0104,0;1.5,4.0104,0;2.5,4.0104,0;2,4.5104,0;7.1206,-1.8068,0;6.6244,-2.675,0;7.3066,-2.489,0;4.7619,-1.7491,0;3.7619,-1.7506,0;4.2626,-2.2499,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;0,3.5104,0;-.5,3.0104,0;4,3.5104,0;4,2.5104,0;5,2.5104,0;5,3.5104,0;1,2.5104,0;1,3.5104,0;3,3.5104,0;3,2.5104,0;7,2.5104,0;2,2.5104,0;

Duplicates DB12605_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12605_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12605_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12605_p7.sdf

Formula	C₂₇H₃₇N₂O₄
MW	453.6
InChIKey	VAZNEHLGJGSQEL-JREDKEELNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.52
logP	3.44538
PSA	72.99
MR	132.014
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.77604
PM7_Total_Energy_ev	-5361.92415
PM7_Electronic_Energy_ev	-53532.62298
PM7_Dipole_Debye	15.35792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.192
PM7_LUMO_Energy_ev	-3.823
PM7_COSMO_Area_square_ang	455.95
PM7_COSMO_Volue_cubic_ang	611.67
PM7_Electron_Affinity_ev	3.823
PM7_Ionization_Energy_ev	11.192
PM7_Energy_Gap_ev	7.369
PM7_Global_Hardness_ev	3.6845
PM7_Global_Softness_ev	0.27140724657348353
PM7_Chemical_Potential_ev	-7.5075
PM7_Electronigativity_ev	7.5075
PM7_Back_Donation_Energy_ev	-0.921125
PM7_Electrophilicity_ev	7.648603100827792
OPENEYE_Name	(~{R})-[(4~{S})-4-cyano-4-(3,4-dimethoxyphenyl)-5-methyl-hexyl]-[2-(3-methoxycarbonylphenyl)ethyl]-methyl-ammonium
SMILES	C(#N)C(c1ccc(c(c1)OC)OC)(CCC[NH+](C)CCc2cccc(c2)C(=O)OC)C(C)C
Canonical_SMILES	COC(=O)c1cccc(c1)CC[N@@H+](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/p+1/fC27H37N2O4/h29H/q+1
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/p+1/t27-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:6,4.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;6.8653,.7591,0;6.8697,-.2409,0;.8675,1.5027,0;5.1302,.7565,0;.8675,.4975,0;0,2.0104,0;6,1.2604,0;5.9999,-.7448,0;5.1257,-.2486,0;1.7328,-.0038,0;7,4.0104,0;8,3.0104,0;2,4.0104,0;6.8725,-2.2409,0;4.2619,-1.7499,0;.8646,-1.5025,0;0,3.0104,0;4,3.0104,0;5,3.0104,0;1,3.0104,0;3,3.0104,0;7,3.0104,0;6,3.0104,0;6,5.0104,0;2,3.0104,0;2.5995,.495,0;6.0043,-1.7447,0;4.2604,-.7499,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;7.298,1.0098,0;7.3034,-.4896,0;1.3012,1.7514,0;4.6976,1.0072,0;6.5,4.0104,0;7.5,4.0104,0;7,4.5104,0;8,3.5104,0;8,2.5104,0;8.5,3.0104,0;1.5,4.0104,0;2.5,4.0104,0;2,4.5104,0;7.1206,-1.8068,0;6.6244,-2.675,0;7.3066,-2.489,0;4.7619,-1.7491,0;3.7619,-1.7506,0;4.2626,-2.2499,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;0,3.5104,0;-.5,3.0104,0;4,3.5104,0;4,2.5104,0;5,2.5104,0;5,3.5104,0;1,2.5104,0;1,3.5104,0;3,3.5104,0;3,2.5104,0;7,2.5104,0;2,2.5104,0;
Duplicates	DB12605_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12605_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12605_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12605_p7.sdf