CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12293_s0_p0 (10045)

Formula C₁₇H₁₉NO

MW 253.34

InChIKey RGPDEAGGEXEMMM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.1759

PSA 12.47

MR 81.064

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.07182

PM7_Total_Energy_ev -2824.89242

PM7_Electronic_Energy_ev -21157.78269

PM7_Dipole_Debye 2.3828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.597

PM7_LUMO_Energy_ev 0.166

PM7_COSMO_Area_square_ang 279.19

PM7_COSMO_Volue_cubic_ang 324.57

PM7_Electron_Affinity_ev -0.166

PM7_Ionization_Energy_ev 8.597

PM7_Energy_Gap_ev 8.763

PM7_Global_Hardness_ev 4.3815

PM7_Global_Softness_ev 0.22823234052265207

PM7_Chemical_Potential_ev -4.2155

PM7_Electronigativity_ev 4.2155

PM7_Back_Donation_Energy_ev -1.095375

PM7_Electrophilicity_ev 2.0278945851877213

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

SMILES c1ccc(cc1)C2c3ccccc3CN(CCO2)C

Canonical_SMILES CN1CCO[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

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/t17-/m1/s1

AuxInfo 1/0/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)/rA:38cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/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;/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;.0529,2.3325,0;.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;.5152,2.523,0;-.4093,2.142,0;-.1376,2.7948,0;

Duplicates DB12293_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12293_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12293_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12293_s0_p0.sdf

Formula	C₁₇H₁₉NO
MW	253.34
InChIKey	RGPDEAGGEXEMMM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.1759
PSA	12.47
MR	81.064
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.07182
PM7_Total_Energy_ev	-2824.89242
PM7_Electronic_Energy_ev	-21157.78269
PM7_Dipole_Debye	2.3828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.597
PM7_LUMO_Energy_ev	0.166
PM7_COSMO_Area_square_ang	279.19
PM7_COSMO_Volue_cubic_ang	324.57
PM7_Electron_Affinity_ev	-0.166
PM7_Ionization_Energy_ev	8.597
PM7_Energy_Gap_ev	8.763
PM7_Global_Hardness_ev	4.3815
PM7_Global_Softness_ev	0.22823234052265207
PM7_Chemical_Potential_ev	-4.2155
PM7_Electronigativity_ev	4.2155
PM7_Back_Donation_Energy_ev	-1.095375
PM7_Electrophilicity_ev	2.0278945851877213
OPENEYE_Name	(1~{R},5~{R})-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILES	c1ccc(cc1)C2c3ccccc3CN(CCO2)C
Canonical_SMILES	CN1CCO[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
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/t17-/m1/s1
AuxInfo	1/0/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)/rA:38cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/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;/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;.0529,2.3325,0;.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;.5152,2.523,0;-.4093,2.142,0;-.1376,2.7948,0;
Duplicates	DB12293_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12293_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12293_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12293_s0_p0.sdf