CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09089_s0_p7 (8745)

Formula C₂₂H₃₀NO₅

MW 388.48

InChIKey LORDFXWUHHSAQU-SAIVYSIINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 2.3192

PSA 58.43

MR 109.756

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.04671

PM7_Total_Energy_ev -4761.59429

PM7_Electronic_Energy_ev -41471.34515

PM7_Dipole_Debye 18.73232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.129

PM7_LUMO_Energy_ev -4.032

PM7_COSMO_Area_square_ang 401.13

PM7_COSMO_Volue_cubic_ang 492.51

PM7_Electron_Affinity_ev 4.032

PM7_Ionization_Energy_ev 11.129

PM7_Energy_Gap_ev 7.097

PM7_Global_Hardness_ev 3.5485

PM7_Global_Softness_ev 0.2818092151613358

PM7_Chemical_Potential_ev -7.5805

PM7_Electronigativity_ev 7.5805

PM7_Back_Donation_Energy_ev -0.887125

PM7_Electrophilicity_ev 8.0969395871495

OPENEYE_Name dimethyl-[(1~{S})-1-phenyl-1-[(3,4,5-trimethoxybenzoyl)oxymethyl]propyl]ammonium

SMILES c1ccc(cc1)C(CC)(COC(=O)c2cc(c(c(c2)OC)OC)OC)[NH+](C)C

Canonical_SMILES CC[C@@](c1ccccc1)([NH+](C)C)COC(=O)c1cc(OC)c(c(c1)OC)OC

InChI 1/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3/p+1/fC22H30NO5/h23H/q+1

InChI_3D 1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3/p+1/t22-/m1/s1

AuxInfo 1/1/N:14,15,16,17,18,19,20,1,2,3,4,5,6,7,21,8,9,10,11,12,13,22,23,24,25,26,27,28/E:(2,3)(4,5)(9,10)(11,12)(13,14)(18,19)(25,26)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;s6;d7;d10s11;s8;;;;;;;s14;;s9s20s21;s15s16s22;d13;s10s17;s11s18;s12s19;s13s21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.9975,4.7439,0;3.9975,3.0089,0;3.5,3.8764,0;0,2.0104,0;5.0027,4.7439,0;5.0027,3.0089,0;5.5104,3.8764,0;2.5,3.8764,0;-2,3.0104,0;-1,4.0104,0;0,5.0104,0;4.9976,6.476,0;5.3707,.6263,0;7.0104,4.7425,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,4.0104,0;2,4.7425,0;5.5001,5.6114,0;5.8732,1.4908,0;6.5104,3.8764,0;2,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7469,5.1766,0;3.7469,2.5763,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;4.5653,6.2247,0;5.4299,6.7272,0;4.7463,6.9082,0;4.9384,.8775,0;5.8029,.375,0;5.1194,.194,0;7.4434,4.4925,0;6.5774,4.9925,0;7.2604,5.1755,0;-1,3.5104,0;-1,2.5104,0;1,3.5104,0;1,2.5104,0;.5,4.0104,0;

Duplicates DB09089_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09089_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09089_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09089_s0_p7.sdf

Formula	C₂₂H₃₀NO₅
MW	388.48
InChIKey	LORDFXWUHHSAQU-SAIVYSIINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	2.3192
PSA	58.43
MR	109.756
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.04671
PM7_Total_Energy_ev	-4761.59429
PM7_Electronic_Energy_ev	-41471.34515
PM7_Dipole_Debye	18.73232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.129
PM7_LUMO_Energy_ev	-4.032
PM7_COSMO_Area_square_ang	401.13
PM7_COSMO_Volue_cubic_ang	492.51
PM7_Electron_Affinity_ev	4.032
PM7_Ionization_Energy_ev	11.129
PM7_Energy_Gap_ev	7.097
PM7_Global_Hardness_ev	3.5485
PM7_Global_Softness_ev	0.2818092151613358
PM7_Chemical_Potential_ev	-7.5805
PM7_Electronigativity_ev	7.5805
PM7_Back_Donation_Energy_ev	-0.887125
PM7_Electrophilicity_ev	8.0969395871495
OPENEYE_Name	dimethyl-[(1~{S})-1-phenyl-1-[(3,4,5-trimethoxybenzoyl)oxymethyl]propyl]ammonium
SMILES	c1ccc(cc1)C(CC)(COC(=O)c2cc(c(c(c2)OC)OC)OC)[NH+](C)C
Canonical_SMILES	CC[C@@](c1ccccc1)([NH+](C)C)COC(=O)c1cc(OC)c(c(c1)OC)OC
InChI	1/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3/p+1/fC22H30NO5/h23H/q+1
InChI_3D	1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3/p+1/t22-/m1/s1
AuxInfo	1/1/N:14,15,16,17,18,19,20,1,2,3,4,5,6,7,21,8,9,10,11,12,13,22,23,24,25,26,27,28/E:(2,3)(4,5)(9,10)(11,12)(13,14)(18,19)(25,26)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;s6;d7;d10s11;s8;;;;;;;s14;;s9s20s21;s15s16s22;d13;s10s17;s11s18;s12s19;s13s21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.9975,4.7439,0;3.9975,3.0089,0;3.5,3.8764,0;0,2.0104,0;5.0027,4.7439,0;5.0027,3.0089,0;5.5104,3.8764,0;2.5,3.8764,0;-2,3.0104,0;-1,4.0104,0;0,5.0104,0;4.9976,6.476,0;5.3707,.6263,0;7.0104,4.7425,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,4.0104,0;2,4.7425,0;5.5001,5.6114,0;5.8732,1.4908,0;6.5104,3.8764,0;2,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7469,5.1766,0;3.7469,2.5763,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;4.5653,6.2247,0;5.4299,6.7272,0;4.7463,6.9082,0;4.9384,.8775,0;5.8029,.375,0;5.1194,.194,0;7.4434,4.4925,0;6.5774,4.9925,0;7.2604,5.1755,0;-1,3.5104,0;-1,2.5104,0;1,3.5104,0;1,2.5104,0;.5,4.0104,0;
Duplicates	DB09089_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09089_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09089_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09089_s0_p7.sdf