CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04577_p7 (4883)

Formula C₁₂H₁₈N

MW 176.28

InChIKey SJWOFBVBNFLWLP-NMEKOBJZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 1.7403

PSA 27.64

MR 57.1771

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.90517

PM7_Total_Energy_ev -1896.76578

PM7_Electronic_Energy_ev -12684.47416

PM7_Dipole_Debye 9.56518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.042

PM7_LUMO_Energy_ev -3.599

PM7_COSMO_Area_square_ang 218.23

PM7_COSMO_Volue_cubic_ang 243.56

PM7_Electron_Affinity_ev 3.599

PM7_Ionization_Energy_ev 13.042

PM7_Energy_Gap_ev 9.443

PM7_Global_Hardness_ev 4.7215

PM7_Global_Softness_ev 0.2117970983797522

PM7_Chemical_Potential_ev -8.3205

PM7_Electronigativity_ev 8.3205

PM7_Back_Donation_Energy_ev -1.180375

PM7_Electrophilicity_ev 7.331432833845176

OPENEYE_Name (1-phenylcyclopentyl)methylammonium

SMILES c1ccc(cc1)C2(CCCC2)C[NH3+]

Canonical_SMILES [NH3+]CC1(CCCC1)c1ccccc1

InChI 1/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2/p+1/fC12H18N/h13H/q+1

InChI_3D 1S/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2/p+1

AuxInfo 1/1/N:1,2,3,7,8,4,5,9,10,12,6,11,13/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:31nCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s6s9s10;s11;s12;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.4011,4.5689,0;.6578,5.2404,0;.9943,3.6539,0;-.2119,4.7379,0;0,3.7604,0;-1.74,3.5739,0;-2.7343,3.4674,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6953,4.9732,0;1.834,4.3189,0;.3641,5.645,0;1.0297,5.5746,0;1.4698,3.4992,0;.8898,3.1649,0;-.687,4.5821,0;-.416,5.1944,0;-1.6868,3.0768,0;-1.7933,4.0711,0;-2.7876,3.9646,0;-2.6811,2.9703,0;-3.2315,3.4141,0;

Duplicates DB04577_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04577_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04577_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04577_p7.sdf

Formula	C₁₂H₁₈N
MW	176.28
InChIKey	SJWOFBVBNFLWLP-NMEKOBJZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	1.7403
PSA	27.64
MR	57.1771
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.90517
PM7_Total_Energy_ev	-1896.76578
PM7_Electronic_Energy_ev	-12684.47416
PM7_Dipole_Debye	9.56518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.042
PM7_LUMO_Energy_ev	-3.599
PM7_COSMO_Area_square_ang	218.23
PM7_COSMO_Volue_cubic_ang	243.56
PM7_Electron_Affinity_ev	3.599
PM7_Ionization_Energy_ev	13.042
PM7_Energy_Gap_ev	9.443
PM7_Global_Hardness_ev	4.7215
PM7_Global_Softness_ev	0.2117970983797522
PM7_Chemical_Potential_ev	-8.3205
PM7_Electronigativity_ev	8.3205
PM7_Back_Donation_Energy_ev	-1.180375
PM7_Electrophilicity_ev	7.331432833845176
OPENEYE_Name	(1-phenylcyclopentyl)methylammonium
SMILES	c1ccc(cc1)C2(CCCC2)C[NH3+]
Canonical_SMILES	[NH3+]CC1(CCCC1)c1ccccc1
InChI	1/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2/p+1/fC12H18N/h13H/q+1
InChI_3D	1S/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2/p+1
AuxInfo	1/1/N:1,2,3,7,8,4,5,9,10,12,6,11,13/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:31nCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s6s9s10;s11;s12;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.4011,4.5689,0;.6578,5.2404,0;.9943,3.6539,0;-.2119,4.7379,0;0,3.7604,0;-1.74,3.5739,0;-2.7343,3.4674,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6953,4.9732,0;1.834,4.3189,0;.3641,5.645,0;1.0297,5.5746,0;1.4698,3.4992,0;.8898,3.1649,0;-.687,4.5821,0;-.416,5.1944,0;-1.6868,3.0768,0;-1.7933,4.0711,0;-2.7876,3.9646,0;-2.6811,2.9703,0;-3.2315,3.4141,0;
Duplicates	DB04577_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04577_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04577_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04577_p7.sdf