CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12923_s0_p7 (10686)

Formula C₂₈H₄₁N₂O₅

MW 485.64

InChIKey XQLWNAFCTODIRK-FKBVKTDLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 77

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.79

logP 3.68458

PSA 74.38

MR 140.211

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.46704

PM7_Total_Energy_ev -5833.109

PM7_Electronic_Energy_ev -60301.14496

PM7_Dipole_Debye 13.86936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.028

PM7_LUMO_Energy_ev -3.606

PM7_COSMO_Area_square_ang 484.29

PM7_COSMO_Volue_cubic_ang 647.85

PM7_Electron_Affinity_ev 3.606

PM7_Ionization_Energy_ev 11.028

PM7_Energy_Gap_ev 7.422

PM7_Global_Hardness_ev 3.711

PM7_Global_Softness_ev 0.2694691457828079

PM7_Chemical_Potential_ev -7.317

PM7_Electronigativity_ev 7.317

PM7_Back_Donation_Energy_ev -0.92775

PM7_Electrophilicity_ev 7.213485448666128

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

SMILES C(#N)C(c1cc(c(c(c1)OC)OC)OC)(CCC[NH+](C)CCc2ccc(c(c2)OC)OC)C(C)C

Canonical_SMILES COc1ccc(cc1OC)CC[N@@H+](CCC[C@](c1cc(OC)c(c(c1)OC)OC)(C(C)C)C#N)C

InChI 1/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3/p+1/fC28H41N2O5/h30H/q+1

InChI_3D 1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3/p+1/t28-/m1/s1

AuxInfo 1/1/N:14,15,16,17,18,19,20,21,23,2,3,22,24,26,25,4,5,6,1,27,7,8,9,10,11,12,13,28,29,30,31,32,33,34,35/E:(1,2)(6,7)(17,18)(25,26)(33,34)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2d4;d5s6;s3;s4d9;s5;d6;d11s12;;;;;;;;;s7;;s23;s22;s23;s14s15;s1s8s24s27;t1;s16s25s26;s9s17;s10s18;s11s19;s12s20;s13s21;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s30;/rC:6.4233,-3.8766,0;;-.8675,.4975,0;.8675,1.5027,0;7.3005,-.6317,0;8.8018,-1.5014,0;.8675,.4975,0;7.8018,-1.497,0;-.8675,1.5027,0;0,2.0104,0;7.8044,.2381,0;9.3057,-.6316,0;8.8095,.2426,0;7.2886,-4.3778,0;8.6552,-4.0138,0;3.9647,-.141,0;-2.3886,3.3732,0;.866,3.5104,0;6.3031,1.1019,0;10.8095,.2278,0;8.812,1.9746,0;1.7328,-.0038,0;5.194,-2.0088,0;6.0593,-2.51,0;2.5981,-.505,0;4.3287,-1.5075,0;7.7899,-3.5125,0;6.9246,-3.0113,0;5.9221,-4.7419,0;3.4634,-1.0063,0;-2.3856,2.3732,0;0,3.0104,0;7.3031,1.1034,0;10.3057,-.636,0;9.3108,1.1079,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.8005,-.6317,0;9.0506,-1.9351,0;6.856,-4.1272,0;7.7213,-4.6285,0;7.038,-4.8105,0;8.4046,-4.4465,0;8.9058,-3.5812,0;9.0878,-4.2644,0;4.3973,-.3916,0;3.532,.1097,0;4.2153,.2917,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;6.3038,.6019,0;6.3023,1.6019,0;5.8031,1.1011,0;10.3776,.4797,0;11.2414,-.0241,0;11.0614,.6598,0;9.2454,2.224,0;8.5627,2.408,0;8.3787,1.7253,0;1.4822,-.4364,0;1.9834,.4289,0;5.4446,-1.5761,0;4.9434,-2.4414,0;6.3099,-2.0774,0;5.8087,-2.9427,0;2.3475,-.9377,0;2.8487,-.0724,0;4.5793,-1.0749,0;4.0781,-1.9402,0;8.0405,-3.0799,0;3.2128,-1.4389,0;

Duplicates DB12923_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12923_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12923_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12923_s0_p7.sdf

Formula	C₂₈H₄₁N₂O₅
MW	485.64
InChIKey	XQLWNAFCTODIRK-FKBVKTDLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	77
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.79
logP	3.68458
PSA	74.38
MR	140.211
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.46704
PM7_Total_Energy_ev	-5833.109
PM7_Electronic_Energy_ev	-60301.14496
PM7_Dipole_Debye	13.86936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.028
PM7_LUMO_Energy_ev	-3.606
PM7_COSMO_Area_square_ang	484.29
PM7_COSMO_Volue_cubic_ang	647.85
PM7_Electron_Affinity_ev	3.606
PM7_Ionization_Energy_ev	11.028
PM7_Energy_Gap_ev	7.422
PM7_Global_Hardness_ev	3.711
PM7_Global_Softness_ev	0.2694691457828079
PM7_Chemical_Potential_ev	-7.317
PM7_Electronigativity_ev	7.317
PM7_Back_Donation_Energy_ev	-0.92775
PM7_Electrophilicity_ev	7.213485448666128
OPENEYE_Name	(~{R})-[(4~{R})-4-cyano-5-methyl-4-(3,4,5-trimethoxyphenyl)hexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methyl-ammonium
SMILES	C(#N)C(c1cc(c(c(c1)OC)OC)OC)(CCC[NH+](C)CCc2ccc(c(c2)OC)OC)C(C)C
Canonical_SMILES	COc1ccc(cc1OC)CC[N@@H+](CCC[C@](c1cc(OC)c(c(c1)OC)OC)(C(C)C)C#N)C
InChI	1/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3/p+1/fC28H41N2O5/h30H/q+1
InChI_3D	1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3/p+1/t28-/m1/s1
AuxInfo	1/1/N:14,15,16,17,18,19,20,21,23,2,3,22,24,26,25,4,5,6,1,27,7,8,9,10,11,12,13,28,29,30,31,32,33,34,35/E:(1,2)(6,7)(17,18)(25,26)(33,34)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2d4;d5s6;s3;s4d9;s5;d6;d11s12;;;;;;;;;s7;;s23;s22;s23;s14s15;s1s8s24s27;t1;s16s25s26;s9s17;s10s18;s11s19;s12s20;s13s21;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s30;/rC:6.4233,-3.8766,0;;-.8675,.4975,0;.8675,1.5027,0;7.3005,-.6317,0;8.8018,-1.5014,0;.8675,.4975,0;7.8018,-1.497,0;-.8675,1.5027,0;0,2.0104,0;7.8044,.2381,0;9.3057,-.6316,0;8.8095,.2426,0;7.2886,-4.3778,0;8.6552,-4.0138,0;3.9647,-.141,0;-2.3886,3.3732,0;.866,3.5104,0;6.3031,1.1019,0;10.8095,.2278,0;8.812,1.9746,0;1.7328,-.0038,0;5.194,-2.0088,0;6.0593,-2.51,0;2.5981,-.505,0;4.3287,-1.5075,0;7.7899,-3.5125,0;6.9246,-3.0113,0;5.9221,-4.7419,0;3.4634,-1.0063,0;-2.3856,2.3732,0;0,3.0104,0;7.3031,1.1034,0;10.3057,-.636,0;9.3108,1.1079,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.8005,-.6317,0;9.0506,-1.9351,0;6.856,-4.1272,0;7.7213,-4.6285,0;7.038,-4.8105,0;8.4046,-4.4465,0;8.9058,-3.5812,0;9.0878,-4.2644,0;4.3973,-.3916,0;3.532,.1097,0;4.2153,.2917,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;6.3038,.6019,0;6.3023,1.6019,0;5.8031,1.1011,0;10.3776,.4797,0;11.2414,-.0241,0;11.0614,.6598,0;9.2454,2.224,0;8.5627,2.408,0;8.3787,1.7253,0;1.4822,-.4364,0;1.9834,.4289,0;5.4446,-1.5761,0;4.9434,-2.4414,0;6.3099,-2.0774,0;5.8087,-2.9427,0;2.3475,-.9377,0;2.8487,-.0724,0;4.5793,-1.0749,0;4.0781,-1.9402,0;8.0405,-3.0799,0;3.2128,-1.4389,0;
Duplicates	DB12923_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12923_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12923_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12923_s0_p7.sdf