CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01182_s0_p7 (1384)

Formula C₂₁H₂₈NO₃

MW 342.46

InChIKey JWHAUXFOSRPERK-JKSQHXASNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 2.2152

PSA 63.14

MR 101.679

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.77045

PM7_Total_Energy_ev -4022.96432

PM7_Electronic_Energy_ev -33581.5571

PM7_Dipole_Debye 8.94956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.708

PM7_LUMO_Energy_ev -3.612

PM7_COSMO_Area_square_ang 378.43

PM7_COSMO_Volue_cubic_ang 447.87

PM7_Electron_Affinity_ev 3.612

PM7_Ionization_Energy_ev 11.708

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -7.66

PM7_Electronigativity_ev 7.66

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 7.24748023715415

OPENEYE_Name [(2~{S})-2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-propyl-ammonium

SMILES c1ccc(cc1)CCC(=O)c2ccccc2OCC(C[NH2+]CCC)O

Canonical_SMILES CCC[NH2+]C[C@@H](COc1ccccc1C(=O)CCc1ccccc1)O

InChI 1/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3/p+1/fC21H28NO3/h22H/q+1

InChI_3D 1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3/p+1/t18-/m0/s1

AuxInfo 1/1/N:14,17,1,3,4,2,5,7,8,6,9,15,16,18,19,20,11,21,10,13,12,22,24,23,25/E:(4,5)(8,9)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s11;s13s15;s14;s17;;;s19s20;s18s19;d13;s21;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s22;/rC:;2.6011,5.5052,0;-.8675,.4975,0;.8675,.4975,0;2.607,6.5052,0;1.7351,5.0052,0;-.8675,1.5027,0;.8675,1.5027,0;1.738,7.0104,0;.866,5.5104,0;0,2.0104,0;.8631,6.5155,0;0,5.0104,0;.0192,14.0181,0;0,3.0104,0;0,4.0104,0;.0162,13.0181,0;.0133,12.0181,0;.0074,10.0181,0;.0015,8.0181,0;.0044,9.0181,0;.0103,11.0181,0;-.866,5.5104,0;-.9956,9.021,0;-.0015,7.0181,0;0,-.5,0;3.0334,5.2539,0;-1.3001,.2469,0;1.3001,.2469,0;3.0411,6.7533,0;1.7343,4.5052,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7409,7.5104,0;.5192,14.0166,0;-.4808,14.0195,0;.0206,14.5181,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-.4838,13.0195,0;.5162,13.0166,0;-.4867,12.0195,0;.5133,12.0166,0;.5074,10.0166,0;-.4926,10.0196,0;-.4985,8.0196,0;.5015,8.0166,0;.5044,9.0166,0;-.4897,11.0196,0;-1.2443,9.4548,0;.5103,11.0166,0;

Duplicates DB01182_s0_p7;DB15410_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01182_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01182_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01182_s0_p7.sdf

Formula	C₂₁H₂₈NO₃
MW	342.46
InChIKey	JWHAUXFOSRPERK-JKSQHXASNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	2.2152
PSA	63.14
MR	101.679
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.77045
PM7_Total_Energy_ev	-4022.96432
PM7_Electronic_Energy_ev	-33581.5571
PM7_Dipole_Debye	8.94956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.708
PM7_LUMO_Energy_ev	-3.612
PM7_COSMO_Area_square_ang	378.43
PM7_COSMO_Volue_cubic_ang	447.87
PM7_Electron_Affinity_ev	3.612
PM7_Ionization_Energy_ev	11.708
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-7.66
PM7_Electronigativity_ev	7.66
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	7.24748023715415
OPENEYE_Name	[(2~{S})-2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-propyl-ammonium
SMILES	c1ccc(cc1)CCC(=O)c2ccccc2OCC(C[NH2+]CCC)O
Canonical_SMILES	CCC[NH2+]C[C@@H](COc1ccccc1C(=O)CCc1ccccc1)O
InChI	1/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3/p+1/fC21H28NO3/h22H/q+1
InChI_3D	1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3/p+1/t18-/m0/s1
AuxInfo	1/1/N:14,17,1,3,4,2,5,7,8,6,9,15,16,18,19,20,11,21,10,13,12,22,24,23,25/E:(4,5)(8,9)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s11;s13s15;s14;s17;;;s19s20;s18s19;d13;s21;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s22;/rC:;2.6011,5.5052,0;-.8675,.4975,0;.8675,.4975,0;2.607,6.5052,0;1.7351,5.0052,0;-.8675,1.5027,0;.8675,1.5027,0;1.738,7.0104,0;.866,5.5104,0;0,2.0104,0;.8631,6.5155,0;0,5.0104,0;.0192,14.0181,0;0,3.0104,0;0,4.0104,0;.0162,13.0181,0;.0133,12.0181,0;.0074,10.0181,0;.0015,8.0181,0;.0044,9.0181,0;.0103,11.0181,0;-.866,5.5104,0;-.9956,9.021,0;-.0015,7.0181,0;0,-.5,0;3.0334,5.2539,0;-1.3001,.2469,0;1.3001,.2469,0;3.0411,6.7533,0;1.7343,4.5052,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7409,7.5104,0;.5192,14.0166,0;-.4808,14.0195,0;.0206,14.5181,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-.4838,13.0195,0;.5162,13.0166,0;-.4867,12.0195,0;.5133,12.0166,0;.5074,10.0166,0;-.4926,10.0196,0;-.4985,8.0196,0;.5015,8.0166,0;.5044,9.0166,0;-.4897,11.0196,0;-1.2443,9.4548,0;.5103,11.0166,0;
Duplicates	DB01182_s0_p7;DB15410_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01182_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01182_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01182_s0_p7.sdf