CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01105_s0_p0 (1293)

Formula C₁₇H₂₆ClN

MW 279.85

InChIKey UNAANXDKBXWMLN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.64

logP 4.738

PSA 3.24

MR 85.153

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.67008

PM7_Total_Energy_ev -2891.27387

PM7_Electronic_Energy_ev -23492.22254

PM7_Dipole_Debye 3.95297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.605

PM7_LUMO_Energy_ev 0.033

PM7_COSMO_Area_square_ang 311.17

PM7_COSMO_Volue_cubic_ang 382.19

PM7_Electron_Affinity_ev -0.033

PM7_Ionization_Energy_ev 8.605

PM7_Energy_Gap_ev 8.638

PM7_Global_Hardness_ev 4.319

PM7_Global_Softness_ev 0.23153507756425099

PM7_Chemical_Potential_ev -4.286

PM7_Electronigativity_ev 4.286

PM7_Back_Donation_Energy_ev -1.07975

PM7_Electrophilicity_ev 2.1266260708497335

OPENEYE_Name (1~{S})-1-[1-(4-chlorophenyl)cyclobutyl]-~{N},~{N},3-trimethyl-butan-1-amine

SMILES c1cc(ccc1C2(CCC2)C(CC(C)C)N(C)C)Cl

Canonical_SMILES CC(C[C@@H](C1(CCC1)c1ccc(cc1)Cl)N(C)C)C

InChI 1/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3

InChI_3D 1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3/t16-/m0/s1

AuxInfo 1/0/N:11,12,13,14,7,1,2,3,4,8,9,15,17,5,6,16,10,19,18/E:(1,2)(3,4)(6,7)(8,9)(10,11)/rA:45cCCCCCCCCCCCCCCCCCNClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s5s8s9;;;;;;s10s15;s11s12s15;s13s14s16;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2.75,0;1,-1.75,0;0,-2.75,0;0,-1.75,0;-3.75,-2.75,0;-4.75,-1.75,0;-.884,-.25,0;-2.616,-.25,0;-2.75,-1.75,0;-1.75,-1.75,0;-3.75,-1.75,0;-1.75,-.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-3.25,0;1.5,-2.75,0;1.5,-1.75,0;1,-1.25,0;-.5,-2.75,0;0,-3.25,0;-3.25,-2.75,0;-4.25,-2.75,0;-3.75,-3.25,0;-4.75,-2.25,0;-4.75,-1.25,0;-5.25,-1.75,0;-.634,-.683,0;-.451,0,0;-1.134,.183,0;-2.366,.183,0;-2.866,-.683,0;-3.049,0,0;-2.75,-2.25,0;-2.75,-1.25,0;-1.75,-2.25,0;-3.75,-1.25,0;

Duplicates DB01105_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01105_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01105_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01105_s0_p0.sdf

Formula	C₁₇H₂₆ClN
MW	279.85
InChIKey	UNAANXDKBXWMLN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.64
logP	4.738
PSA	3.24
MR	85.153
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.67008
PM7_Total_Energy_ev	-2891.27387
PM7_Electronic_Energy_ev	-23492.22254
PM7_Dipole_Debye	3.95297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.605
PM7_LUMO_Energy_ev	0.033
PM7_COSMO_Area_square_ang	311.17
PM7_COSMO_Volue_cubic_ang	382.19
PM7_Electron_Affinity_ev	-0.033
PM7_Ionization_Energy_ev	8.605
PM7_Energy_Gap_ev	8.638
PM7_Global_Hardness_ev	4.319
PM7_Global_Softness_ev	0.23153507756425099
PM7_Chemical_Potential_ev	-4.286
PM7_Electronigativity_ev	4.286
PM7_Back_Donation_Energy_ev	-1.07975
PM7_Electrophilicity_ev	2.1266260708497335
OPENEYE_Name	(1~{S})-1-[1-(4-chlorophenyl)cyclobutyl]-~{N},~{N},3-trimethyl-butan-1-amine
SMILES	c1cc(ccc1C2(CCC2)C(CC(C)C)N(C)C)Cl
Canonical_SMILES	CC(C[C@@H](C1(CCC1)c1ccc(cc1)Cl)N(C)C)C
InChI	1/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3
InChI_3D	1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3/t16-/m0/s1
AuxInfo	1/0/N:11,12,13,14,7,1,2,3,4,8,9,15,17,5,6,16,10,19,18/E:(1,2)(3,4)(6,7)(8,9)(10,11)/rA:45cCCCCCCCCCCCCCCCCCNClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s5s8s9;;;;;;s10s15;s11s12s15;s13s14s16;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2.75,0;1,-1.75,0;0,-2.75,0;0,-1.75,0;-3.75,-2.75,0;-4.75,-1.75,0;-.884,-.25,0;-2.616,-.25,0;-2.75,-1.75,0;-1.75,-1.75,0;-3.75,-1.75,0;-1.75,-.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-3.25,0;1.5,-2.75,0;1.5,-1.75,0;1,-1.25,0;-.5,-2.75,0;0,-3.25,0;-3.25,-2.75,0;-4.25,-2.75,0;-3.75,-3.25,0;-4.75,-2.25,0;-4.75,-1.25,0;-5.25,-1.75,0;-.634,-.683,0;-.451,0,0;-1.134,.183,0;-2.366,.183,0;-2.866,-.683,0;-3.049,0,0;-2.75,-2.25,0;-2.75,-1.25,0;-1.75,-2.25,0;-3.75,-1.25,0;
Duplicates	DB01105_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01105_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01105_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01105_s0_p0.sdf