CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12293_s0_p7 (10046)

Formula C₁₇H₂₀NO

MW 254.35

InChIKey RGPDEAGGEXEMMM-FNZBXZEYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.3901

PSA 13.67

MR 82.0267

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.12352

PM7_Total_Energy_ev -2832.18087

PM7_Electronic_Energy_ev -21540.20534

PM7_Dipole_Debye 11.63361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.126

PM7_LUMO_Energy_ev -3.879

PM7_COSMO_Area_square_ang 282.73

PM7_COSMO_Volue_cubic_ang 329.28

PM7_Electron_Affinity_ev 3.879

PM7_Ionization_Energy_ev 12.126

PM7_Energy_Gap_ev 8.247

PM7_Global_Hardness_ev 4.1235

PM7_Global_Softness_ev 0.24251242876197404

PM7_Chemical_Potential_ev -8.0025

PM7_Electronigativity_ev 8.0025

PM7_Back_Donation_Energy_ev -1.030875

PM7_Electrophilicity_ev 7.765248726809749

OPENEYE_Name (1~{R},5~{R})-5-methyl-1-phenyl-3,4,5,6-tetrahydro-1~{H}-2,5-benzoxazocin-5-ium

SMILES c1ccc(cc1)C2c3ccccc3C[NH+](CCO2)C

Canonical_SMILES C[N@H+]1CCO[C@@H](c2c(C1)cccc2)c1ccccc1

InChI 1/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3/p+1/fC17H20NO/h18H/q+1

InChI_3D 1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3/p+1/t17-/m1/s1

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,8,9,14,15,13,10,11,12,16,18,19/E:(3,4)(7,8)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;;s14;s10s12;;s13s14s17;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;/rC:.9381,-4.637,0;.2346,-3.9263,0;1.9068,-4.3887,0;4.1932,-.0068,0;4.1983,-1.0124,0;.5025,-2.9574,0;2.1747,-3.4199,0;3.319,.4943,0;3.3293,-1.517,0;1.474,-2.6993,0;2.4555,-.0157,0;2.4608,-1.0213,0;1.7303,.7145,0;;-.0051,-1.0107,0;1.7405,-1.7355,0;.9797,1.6801,0;.7197,.7145,0;.7094,-1.7253,0;.8048,-5.1189,0;-.2492,-4.0525,0;2.257,-4.7456,0;4.6252,.245,0;4.6323,-1.2608,0;.1507,-2.6021,0;2.6591,-3.2958,0;3.3157,.9943,0;3.3312,-2.017,0;1.6014,1.1976,0;2.1639,.9635,0;-.4835,-.1272,0;-.2482,.434,0;-.2558,-1.4433,0;-.4876,-.8797,0;2.172,-1.9882,0;.4969,1.8101,0;1.4625,1.5501,0;1.1097,2.1629,0;.2873,.9655,0;

Duplicates DB12293_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12293_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12293_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12293_s0_p7.sdf

Formula	C₁₇H₂₀NO
MW	254.35
InChIKey	RGPDEAGGEXEMMM-FNZBXZEYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.3901
PSA	13.67
MR	82.0267
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.12352
PM7_Total_Energy_ev	-2832.18087
PM7_Electronic_Energy_ev	-21540.20534
PM7_Dipole_Debye	11.63361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.126
PM7_LUMO_Energy_ev	-3.879
PM7_COSMO_Area_square_ang	282.73
PM7_COSMO_Volue_cubic_ang	329.28
PM7_Electron_Affinity_ev	3.879
PM7_Ionization_Energy_ev	12.126
PM7_Energy_Gap_ev	8.247
PM7_Global_Hardness_ev	4.1235
PM7_Global_Softness_ev	0.24251242876197404
PM7_Chemical_Potential_ev	-8.0025
PM7_Electronigativity_ev	8.0025
PM7_Back_Donation_Energy_ev	-1.030875
PM7_Electrophilicity_ev	7.765248726809749
OPENEYE_Name	(1~{R},5~{R})-5-methyl-1-phenyl-3,4,5,6-tetrahydro-1~{H}-2,5-benzoxazocin-5-ium
SMILES	c1ccc(cc1)C2c3ccccc3C[NH+](CCO2)C
Canonical_SMILES	C[N@H+]1CCO[C@@H](c2c(C1)cccc2)c1ccccc1
InChI	1/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3/p+1/fC17H20NO/h18H/q+1
InChI_3D	1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3/p+1/t17-/m1/s1
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,8,9,14,15,13,10,11,12,16,18,19/E:(3,4)(7,8)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;;s14;s10s12;;s13s14s17;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;/rC:.9381,-4.637,0;.2346,-3.9263,0;1.9068,-4.3887,0;4.1932,-.0068,0;4.1983,-1.0124,0;.5025,-2.9574,0;2.1747,-3.4199,0;3.319,.4943,0;3.3293,-1.517,0;1.474,-2.6993,0;2.4555,-.0157,0;2.4608,-1.0213,0;1.7303,.7145,0;;-.0051,-1.0107,0;1.7405,-1.7355,0;.9797,1.6801,0;.7197,.7145,0;.7094,-1.7253,0;.8048,-5.1189,0;-.2492,-4.0525,0;2.257,-4.7456,0;4.6252,.245,0;4.6323,-1.2608,0;.1507,-2.6021,0;2.6591,-3.2958,0;3.3157,.9943,0;3.3312,-2.017,0;1.6014,1.1976,0;2.1639,.9635,0;-.4835,-.1272,0;-.2482,.434,0;-.2558,-1.4433,0;-.4876,-.8797,0;2.172,-1.9882,0;.4969,1.8101,0;1.4625,1.5501,0;1.1097,2.1629,0;.2873,.9655,0;
Duplicates	DB12293_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12293_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12293_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12293_s0_p7.sdf