CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04577_p0 (4882)

Formula C₁₂H₁₇N

MW 175.27

InChIKey SJWOFBVBNFLWLP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 3.1574

PSA 26.02

MR 55.9194

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.61893

PM7_Total_Energy_ev -1889.57634

PM7_Electronic_Energy_ev -12353.43111

PM7_Dipole_Debye 1.7799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.38

PM7_LUMO_Energy_ev 0.253

PM7_COSMO_Area_square_ang 217.42

PM7_COSMO_Volue_cubic_ang 241.14

PM7_Electron_Affinity_ev -0.253

PM7_Ionization_Energy_ev 9.38

PM7_Energy_Gap_ev 9.633

PM7_Global_Hardness_ev 4.8165

PM7_Global_Softness_ev 0.2076196408180214

PM7_Chemical_Potential_ev -4.5635

PM7_Electronigativity_ev 4.5635

PM7_Back_Donation_Energy_ev -1.204125

PM7_Electrophilicity_ev 2.16189476279456

OPENEYE_Name (1-phenylcyclopentyl)methanamine

SMILES c1ccc(cc1)C2(CCCC2)CN

Canonical_SMILES NCC1(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

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

AuxInfo 1/0/N:1,2,3,7,8,4,5,9,10,12,6,11,13/E:(2,3)(4,5)(6,7)(8,9)/rA:30nCCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/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;/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;-1.7933,4.0711,0;-1.6868,3.0768,0;-3.0291,3.8713,0;-2.9368,3.0102,0;

Duplicates DB04577_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04577_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04577_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04577_p0.sdf

Formula	C₁₂H₁₇N
MW	175.27
InChIKey	SJWOFBVBNFLWLP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	3.1574
PSA	26.02
MR	55.9194
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.61893
PM7_Total_Energy_ev	-1889.57634
PM7_Electronic_Energy_ev	-12353.43111
PM7_Dipole_Debye	1.7799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.38
PM7_LUMO_Energy_ev	0.253
PM7_COSMO_Area_square_ang	217.42
PM7_COSMO_Volue_cubic_ang	241.14
PM7_Electron_Affinity_ev	-0.253
PM7_Ionization_Energy_ev	9.38
PM7_Energy_Gap_ev	9.633
PM7_Global_Hardness_ev	4.8165
PM7_Global_Softness_ev	0.2076196408180214
PM7_Chemical_Potential_ev	-4.5635
PM7_Electronigativity_ev	4.5635
PM7_Back_Donation_Energy_ev	-1.204125
PM7_Electrophilicity_ev	2.16189476279456
OPENEYE_Name	(1-phenylcyclopentyl)methanamine
SMILES	c1ccc(cc1)C2(CCCC2)CN
Canonical_SMILES	NCC1(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
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
AuxInfo	1/0/N:1,2,3,7,8,4,5,9,10,12,6,11,13/E:(2,3)(4,5)(6,7)(8,9)/rA:30nCCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/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;/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;-1.7933,4.0711,0;-1.6868,3.0768,0;-3.0291,3.8713,0;-2.9368,3.0102,0;
Duplicates	DB04577_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04577_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04577_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04577_p0.sdf