CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13478_s0_p0 (11231)

Formula C₁₅H₂₃NO

MW 233.35

InChIKey JLICHNCFTLFZJN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.0936

PSA 23.47

MR 76.467

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.27184

PM7_Total_Energy_ev -2634.2115

PM7_Electronic_Energy_ev -19673.16031

PM7_Dipole_Debye 2.22005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.445

PM7_LUMO_Energy_ev 0.204

PM7_COSMO_Area_square_ang 268.98

PM7_COSMO_Volue_cubic_ang 314.86

PM7_Electron_Affinity_ev -0.204

PM7_Ionization_Energy_ev 8.445

PM7_Energy_Gap_ev 8.649

PM7_Global_Hardness_ev 4.3245

PM7_Global_Softness_ev 0.23124060585038733

PM7_Chemical_Potential_ev -4.1205

PM7_Electronigativity_ev 4.1205

PM7_Back_Donation_Energy_ev -1.081125

PM7_Electrophilicity_ev 1.963061654526535

OPENEYE_Name 3-[(1~{S},3~{S})-3-ethyl-1-methyl-azepan-3-yl]phenol

SMILES c1cc(cc(c1)O)C2(CCCCN(C2)C)CC

Canonical_SMILES CC[C@]1(CCCCN(C1)C)c1cccc(c1)O

InChI 1/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3

InChI_3D 1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3/t15-/m1/s1

AuxInfo 1/0/N:13,14,15,7,8,1,2,3,9,10,4,11,5,6,12,16,17/rA:40cCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;s8;;s5s9s11;;;s12s13;s10s11s14;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s17;/rC:4.2124,2.9413,0;3.3096,2.5111,0;5.039,2.3692,0;4.0515,.9426,0;3.225,1.5147,0;4.9627,1.3669,0;;-.6197,.7929,0;1.0058,-.0072,0;-.3849,1.7722,0;1.4246,1.748,0;1.6419,.7688,0;3.3328,-1.3999,0;.5335,3.1939,0;2.7179,-.6113,0;.5218,2.194,0;5.7849,.7978,0;4.2526,3.4397,0;2.8985,2.7957,0;5.4903,2.5843,0;4.0092,.4444,0;.1073,-.4883,0;-.4524,-.2129,0;-.9354,.4052,0;-1.0679,1.0146,0;1.4538,-.2292,0;.89,-.4936,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;2.9385,-1.7074,0;3.6402,-1.7942,0;3.7271,-1.0925,0;.0335,3.1998,0;.5394,3.6939,0;1.0335,3.1881,0;3.1122,-.3039,0;2.3236,-.9187,0;6.2369,1.0116,0;

Duplicates DB13478_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13478_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13478_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13478_s0_p0.sdf

Formula	C₁₅H₂₃NO
MW	233.35
InChIKey	JLICHNCFTLFZJN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.0936
PSA	23.47
MR	76.467
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.27184
PM7_Total_Energy_ev	-2634.2115
PM7_Electronic_Energy_ev	-19673.16031
PM7_Dipole_Debye	2.22005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.445
PM7_LUMO_Energy_ev	0.204
PM7_COSMO_Area_square_ang	268.98
PM7_COSMO_Volue_cubic_ang	314.86
PM7_Electron_Affinity_ev	-0.204
PM7_Ionization_Energy_ev	8.445
PM7_Energy_Gap_ev	8.649
PM7_Global_Hardness_ev	4.3245
PM7_Global_Softness_ev	0.23124060585038733
PM7_Chemical_Potential_ev	-4.1205
PM7_Electronigativity_ev	4.1205
PM7_Back_Donation_Energy_ev	-1.081125
PM7_Electrophilicity_ev	1.963061654526535
OPENEYE_Name	3-[(1~{S},3~{S})-3-ethyl-1-methyl-azepan-3-yl]phenol
SMILES	c1cc(cc(c1)O)C2(CCCCN(C2)C)CC
Canonical_SMILES	CC[C@]1(CCCCN(C1)C)c1cccc(c1)O
InChI	1/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3
InChI_3D	1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3/t15-/m1/s1
AuxInfo	1/0/N:13,14,15,7,8,1,2,3,9,10,4,11,5,6,12,16,17/rA:40cCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;s8;;s5s9s11;;;s12s13;s10s11s14;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s17;/rC:4.2124,2.9413,0;3.3096,2.5111,0;5.039,2.3692,0;4.0515,.9426,0;3.225,1.5147,0;4.9627,1.3669,0;;-.6197,.7929,0;1.0058,-.0072,0;-.3849,1.7722,0;1.4246,1.748,0;1.6419,.7688,0;3.3328,-1.3999,0;.5335,3.1939,0;2.7179,-.6113,0;.5218,2.194,0;5.7849,.7978,0;4.2526,3.4397,0;2.8985,2.7957,0;5.4903,2.5843,0;4.0092,.4444,0;.1073,-.4883,0;-.4524,-.2129,0;-.9354,.4052,0;-1.0679,1.0146,0;1.4538,-.2292,0;.89,-.4936,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;2.9385,-1.7074,0;3.6402,-1.7942,0;3.7271,-1.0925,0;.0335,3.1998,0;.5394,3.6939,0;1.0335,3.1881,0;3.1122,-.3039,0;2.3236,-.9187,0;6.2369,1.0116,0;
Duplicates	DB13478_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13478_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13478_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13478_s0_p0.sdf