CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13478_s0_p7 (11232)

Formula C₁₅H₂₄NO

MW 234.36

InChIKey JLICHNCFTLFZJN-SGIJEAGMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.3078

PSA 24.67

MR 77.4297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.22807

PM7_Total_Energy_ev -2641.65438

PM7_Electronic_Energy_ev -20040.38016

PM7_Dipole_Debye 12.29199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.839

PM7_LUMO_Energy_ev -3.705

PM7_COSMO_Area_square_ang 270.42

PM7_COSMO_Volue_cubic_ang 317.84

PM7_Electron_Affinity_ev 3.705

PM7_Ionization_Energy_ev 11.839

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -7.772

PM7_Electronigativity_ev 7.772

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 7.426110646668306

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

SMILES c1cc(cc(c1)O)C2(CCCC[NH+](C2)C)CC

Canonical_SMILES CC[C@]1(CCCC[N@@H+](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/p+1/fC15H24NO/h16H/q+1

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/p+1/t15-/m1/s1

AuxInfo 1/1/N:13,14,15,7,8,1,2,3,9,10,4,11,5,6,12,16,17/F:m/rA:41cCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;-.5524,3.5755,0;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;-.9472,3.2686,0;-.1577,3.8824,0;-.8594,3.9702,0;3.1122,-.3039,0;2.3236,-.9187,0;6.2369,1.0116,0;.8379,2.5814,0;

Duplicates DB13478_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13478_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13478_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13478_s0_p7.sdf

Formula	C₁₅H₂₄NO
MW	234.36
InChIKey	JLICHNCFTLFZJN-SGIJEAGMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.3078
PSA	24.67
MR	77.4297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.22807
PM7_Total_Energy_ev	-2641.65438
PM7_Electronic_Energy_ev	-20040.38016
PM7_Dipole_Debye	12.29199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.839
PM7_LUMO_Energy_ev	-3.705
PM7_COSMO_Area_square_ang	270.42
PM7_COSMO_Volue_cubic_ang	317.84
PM7_Electron_Affinity_ev	3.705
PM7_Ionization_Energy_ev	11.839
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-7.772
PM7_Electronigativity_ev	7.772
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	7.426110646668306
OPENEYE_Name	3-[(1~{S},3~{S})-3-ethyl-1-methyl-azepan-1-ium-3-yl]phenol
SMILES	c1cc(cc(c1)O)C2(CCCC[NH+](C2)C)CC
Canonical_SMILES	CC[C@]1(CCCC[N@@H+](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/p+1/fC15H24NO/h16H/q+1
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/p+1/t15-/m1/s1
AuxInfo	1/1/N:13,14,15,7,8,1,2,3,9,10,4,11,5,6,12,16,17/F:m/rA:41cCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;-.5524,3.5755,0;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;-.9472,3.2686,0;-.1577,3.8824,0;-.8594,3.9702,0;3.1122,-.3039,0;2.3236,-.9187,0;6.2369,1.0116,0;.8379,2.5814,0;
Duplicates	DB13478_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13478_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13478_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13478_s0_p7.sdf