CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01210_p7 (1417)

Formula C₁₇H₂₆NO₃

MW 292.4

InChIKey IXHBTMCLRNMKHZ-JCLWPRLRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

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 2.11

logP 1.3072

PSA 63.14

MR 84.8887

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.43769

PM7_Total_Energy_ev -3505.3664

PM7_Electronic_Energy_ev -26798.20237

PM7_Dipole_Debye 19.20046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.57

PM7_LUMO_Energy_ev -3.528

PM7_COSMO_Area_square_ang 330.12

PM7_COSMO_Volue_cubic_ang 381.52

PM7_Electron_Affinity_ev 3.528

PM7_Ionization_Energy_ev 11.57

PM7_Energy_Gap_ev 8.042

PM7_Global_Hardness_ev 4.021

PM7_Global_Softness_ev 0.2486943546381497

PM7_Chemical_Potential_ev -7.549

PM7_Electronigativity_ev 7.549

PM7_Back_Donation_Energy_ev -1.00525

PM7_Electrophilicity_ev 7.086222457100224

OPENEYE_Name ~{tert}-butyl-[(2~{S})-2-hydroxy-3-(1-oxotetralin-5-yl)oxy-propyl]ammonium

SMILES c1cc2c(c(c1)OCC(C[NH2+]C(C)(C)C)O)CCCC2=O

Canonical_SMILES O[C@@H](C[NH2+]C(C)(C)C)COc1cccc2c1CCCC2=O

InChI 1/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/p+1/fC17H26NO3/h18H/q+1

InChI_3D 1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/p+1/t12-/m0/s1

AuxInfo 1/1/N:11,12,13,10,1,2,8,9,3,14,15,16,4,5,7,6,17,18,20,19,21/E:(1,2,3)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s8s9;;;;;;s14s15;s11s12s13;s14s17;d7;s16;s6s15;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s18;s20;s18;/rC:;.8679,-.4978,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;6.0641,5.5135,0;4.698,5.8795,0;5.698,4.1475,0;3.466,4.0135,0;1.7339,3.0135,0;2.6,3.5135,0;5.198,5.0135,0;4.332,4.5135,0;2.6037,-1.4989,0;2.1,4.3795,0;.8679,2.5135,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;5.8141,5.9465,0;6.3141,5.0805,0;6.4971,5.7635,0;4.265,5.6295,0;5.131,6.1295,0;4.448,6.3125,0;5.265,3.8975,0;6.131,4.3975,0;5.948,3.7145,0;3.716,3.5805,0;3.216,4.4465,0;1.4839,3.4465,0;1.9839,2.5805,0;2.85,3.0805,0;4.582,4.0805,0;2.35,4.8125,0;4.082,4.9465,0;

Duplicates DB01210_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01210_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01210_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01210_p7.sdf

Formula	C₁₇H₂₆NO₃
MW	292.4
InChIKey	IXHBTMCLRNMKHZ-JCLWPRLRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
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	2.11
logP	1.3072
PSA	63.14
MR	84.8887
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.43769
PM7_Total_Energy_ev	-3505.3664
PM7_Electronic_Energy_ev	-26798.20237
PM7_Dipole_Debye	19.20046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.57
PM7_LUMO_Energy_ev	-3.528
PM7_COSMO_Area_square_ang	330.12
PM7_COSMO_Volue_cubic_ang	381.52
PM7_Electron_Affinity_ev	3.528
PM7_Ionization_Energy_ev	11.57
PM7_Energy_Gap_ev	8.042
PM7_Global_Hardness_ev	4.021
PM7_Global_Softness_ev	0.2486943546381497
PM7_Chemical_Potential_ev	-7.549
PM7_Electronigativity_ev	7.549
PM7_Back_Donation_Energy_ev	-1.00525
PM7_Electrophilicity_ev	7.086222457100224
OPENEYE_Name	~{tert}-butyl-[(2~{S})-2-hydroxy-3-(1-oxotetralin-5-yl)oxy-propyl]ammonium
SMILES	c1cc2c(c(c1)OCC(C[NH2+]C(C)(C)C)O)CCCC2=O
Canonical_SMILES	O[C@@H](C[NH2+]C(C)(C)C)COc1cccc2c1CCCC2=O
InChI	1/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/p+1/fC17H26NO3/h18H/q+1
InChI_3D	1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/p+1/t12-/m0/s1
AuxInfo	1/1/N:11,12,13,10,1,2,8,9,3,14,15,16,4,5,7,6,17,18,20,19,21/E:(1,2,3)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s8s9;;;;;;s14s15;s11s12s13;s14s17;d7;s16;s6s15;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s18;s20;s18;/rC:;.8679,-.4978,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;6.0641,5.5135,0;4.698,5.8795,0;5.698,4.1475,0;3.466,4.0135,0;1.7339,3.0135,0;2.6,3.5135,0;5.198,5.0135,0;4.332,4.5135,0;2.6037,-1.4989,0;2.1,4.3795,0;.8679,2.5135,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;5.8141,5.9465,0;6.3141,5.0805,0;6.4971,5.7635,0;4.265,5.6295,0;5.131,6.1295,0;4.448,6.3125,0;5.265,3.8975,0;6.131,4.3975,0;5.948,3.7145,0;3.716,3.5805,0;3.216,4.4465,0;1.4839,3.4465,0;1.9839,2.5805,0;2.85,3.0805,0;4.582,4.0805,0;2.35,4.8125,0;4.082,4.9465,0;
Duplicates	DB01210_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01210_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01210_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01210_p7.sdf