CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12312_p0 (10066)

Formula C₁₉H₃₁NO₆

MW 369.46

InChIKey GKRFHHRXDUACIN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 2.291

PSA 66.46

MR 99.413

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.87444

PM7_Total_Energy_ev -4708.52526

PM7_Electronic_Energy_ev -41206.44992

PM7_Dipole_Debye 3.34922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.699

PM7_LUMO_Energy_ev 0.356

PM7_COSMO_Area_square_ang 377

PM7_COSMO_Volue_cubic_ang 479.91

PM7_Electron_Affinity_ev -0.356

PM7_Ionization_Energy_ev 8.699

PM7_Energy_Gap_ev 9.055

PM7_Global_Hardness_ev 4.5275

PM7_Global_Softness_ev 0.22087244616234125

PM7_Chemical_Potential_ev -4.1715

PM7_Electronigativity_ev 4.1715

PM7_Back_Donation_Energy_ev -1.131875

PM7_Electrophilicity_ev 1.9217462451684153

OPENEYE_Name (2,6-dimethoxy-4-methyl-phenyl) (2~{R})-2-[bis(2-methoxyethyl)amino]butanoate

SMILES c1c(cc(c(c1OC)OC(=O)C(CC)N(CCOC)CCOC)OC)C

Canonical_SMILES COCCN([C@@H](C(=O)Oc1c(OC)cc(cc1OC)C)CC)CCOC

InChI 1/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3

InChI_3D 1S/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3/t15-/m1/s1

AuxInfo 1/0/N:9,8,12,13,10,11,14,15,16,17,18,1,2,3,19,4,5,6,7,20,21,25,26,23,24,22/E:(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)(22,23)(24,25)/rA:57cCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s3;;;;;;s9;;;s15;s16;s7s14;s15s16s19;d7;s6s7;s4s10;s5s11;s12s17;s13s18;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;0,-1,0;-2.866,4.5104,0;-2.5995,1.4976,0;1.7379,3.0001,0;-4.3301,7.5104,0;2.5981,7.5104,0;-1.866,4.5104,0;-1.7321,6.0104,0;0,6.0104,0;-2.5981,6.5104,0;.866,6.5104,0;-.866,4.5104,0;-.866,5.5104,0;-1.7321,3.0104,0;0,3.0104,0;-1.735,2.0001,0;1.735,2.0001,0;-3.4641,7.0104,0;1.732,7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-2.866,4.0104,0;-2.866,5.0104,0;-3.366,4.5104,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-4.5801,7.0774,0;-4.0801,7.9434,0;-4.7631,7.7604,0;2.3481,7.9434,0;2.8481,7.0774,0;3.0311,7.7604,0;-1.866,4.0104,0;-1.866,5.0104,0;-1.4821,6.4434,0;-1.9821,5.5774,0;.25,5.5774,0;-.25,6.4434,0;-2.8481,6.0774,0;-2.3481,6.9434,0;.616,6.9434,0;1.116,6.0774,0;-.366,4.5104,0;

Duplicates DB12312_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12312_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12312_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12312_p0.sdf

Formula	C₁₉H₃₁NO₆
MW	369.46
InChIKey	GKRFHHRXDUACIN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	2.291
PSA	66.46
MR	99.413
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.87444
PM7_Total_Energy_ev	-4708.52526
PM7_Electronic_Energy_ev	-41206.44992
PM7_Dipole_Debye	3.34922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.699
PM7_LUMO_Energy_ev	0.356
PM7_COSMO_Area_square_ang	377
PM7_COSMO_Volue_cubic_ang	479.91
PM7_Electron_Affinity_ev	-0.356
PM7_Ionization_Energy_ev	8.699
PM7_Energy_Gap_ev	9.055
PM7_Global_Hardness_ev	4.5275
PM7_Global_Softness_ev	0.22087244616234125
PM7_Chemical_Potential_ev	-4.1715
PM7_Electronigativity_ev	4.1715
PM7_Back_Donation_Energy_ev	-1.131875
PM7_Electrophilicity_ev	1.9217462451684153
OPENEYE_Name	(2,6-dimethoxy-4-methyl-phenyl) (2~{R})-2-[bis(2-methoxyethyl)amino]butanoate
SMILES	c1c(cc(c(c1OC)OC(=O)C(CC)N(CCOC)CCOC)OC)C
Canonical_SMILES	COCCN([C@@H](C(=O)Oc1c(OC)cc(cc1OC)C)CC)CCOC
InChI	1/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3
InChI_3D	1S/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3/t15-/m1/s1
AuxInfo	1/0/N:9,8,12,13,10,11,14,15,16,17,18,1,2,3,19,4,5,6,7,20,21,25,26,23,24,22/E:(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)(22,23)(24,25)/rA:57cCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s3;;;;;;s9;;;s15;s16;s7s14;s15s16s19;d7;s6s7;s4s10;s5s11;s12s17;s13s18;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;0,-1,0;-2.866,4.5104,0;-2.5995,1.4976,0;1.7379,3.0001,0;-4.3301,7.5104,0;2.5981,7.5104,0;-1.866,4.5104,0;-1.7321,6.0104,0;0,6.0104,0;-2.5981,6.5104,0;.866,6.5104,0;-.866,4.5104,0;-.866,5.5104,0;-1.7321,3.0104,0;0,3.0104,0;-1.735,2.0001,0;1.735,2.0001,0;-3.4641,7.0104,0;1.732,7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-2.866,4.0104,0;-2.866,5.0104,0;-3.366,4.5104,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-4.5801,7.0774,0;-4.0801,7.9434,0;-4.7631,7.7604,0;2.3481,7.9434,0;2.8481,7.0774,0;3.0311,7.7604,0;-1.866,4.0104,0;-1.866,5.0104,0;-1.4821,6.4434,0;-1.9821,5.5774,0;.25,5.5774,0;-.25,6.4434,0;-2.8481,6.0774,0;-2.3481,6.9434,0;.616,6.9434,0;1.116,6.0774,0;-.366,4.5104,0;
Duplicates	DB12312_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12312_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12312_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12312_p0.sdf