CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13668_p0 (11442)

Formula C₁₂H₁₆N₂

MW 188.27

InChIKey YLUSMKAJIQOXPV-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 2.6125

PSA 38.91

MR 58.6984

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.7667

PM7_Total_Energy_ev -2063.09137

PM7_Electronic_Energy_ev -13546.68606

PM7_Dipole_Debye 3.69642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.626

PM7_LUMO_Energy_ev 0.4

PM7_COSMO_Area_square_ang 221.97

PM7_COSMO_Volue_cubic_ang 235.74

PM7_Electron_Affinity_ev -0.4

PM7_Ionization_Energy_ev 8.626

PM7_Energy_Gap_ev 9.026

PM7_Global_Hardness_ev 4.513

PM7_Global_Softness_ev 0.22158209616662974

PM7_Chemical_Potential_ev -4.113

PM7_Electronigativity_ev 4.113

PM7_Back_Donation_Energy_ev -1.12825

PM7_Electrophilicity_ev 1.8742265676933303

OPENEYE_Name 2,3,5,6,7,8-hexahydro-1~{H}-cyclopenta[b]quinolin-9-amine

SMILES c12c(c3c(nc1CCC2)CCCC3)N

Canonical_SMILES Nc1c2CCCCc2nc2c1CCC2

InChI 1/C12H16N2/c13-12-8-4-1-2-6-10(8)14-11-7-3-5-9(11)12/h1-7H2,(H2,13,14)/f/h13H2

InChI_3D 1S/C12H16N2/c13-12-8-4-1-2-6-10(8)14-11-7-3-5-9(11)12/h1-7H2,(H2,13,14)

AuxInfo 1/1/N:11,12,10,7,6,9,8,2,1,5,4,3,14,13/F:m/rA:30nCCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;s1;s2;s4;s5;s6s8;s7;s9s11;d4s5;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;/rC:3.4726,-.0003,0;1.7357,0,0;2.6012,.5067,0;3.4722,-1.0081,0;1.7371,-1.0057,0;4.4313,.3108,0;.8679,.5078,0;4.4307,-1.3199,0;.8679,-1.5035,0;5.0234,-.5047,0;;0,-1.0057,0;2.6037,-1.5046,0;2.5999,1.5067,0;4.2281,.7676,0;4.8644,.5607,0;.5458,.8902,0;1.19,.8902,0;4.8636,-1.57,0;4.2272,-1.7766,0;1.1888,-1.887,0;.5468,-1.8868,0;5.3951,-.1703,0;5.3949,-.8394,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.4759,0;-.4925,-.9193,0;2.1665,1.7561,0;3.0325,1.7573,0;

Duplicates DB13668_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13668_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13668_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13668_p0.sdf

Formula	C₁₂H₁₆N₂
MW	188.27
InChIKey	YLUSMKAJIQOXPV-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	2.6125
PSA	38.91
MR	58.6984
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.7667
PM7_Total_Energy_ev	-2063.09137
PM7_Electronic_Energy_ev	-13546.68606
PM7_Dipole_Debye	3.69642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.626
PM7_LUMO_Energy_ev	0.4
PM7_COSMO_Area_square_ang	221.97
PM7_COSMO_Volue_cubic_ang	235.74
PM7_Electron_Affinity_ev	-0.4
PM7_Ionization_Energy_ev	8.626
PM7_Energy_Gap_ev	9.026
PM7_Global_Hardness_ev	4.513
PM7_Global_Softness_ev	0.22158209616662974
PM7_Chemical_Potential_ev	-4.113
PM7_Electronigativity_ev	4.113
PM7_Back_Donation_Energy_ev	-1.12825
PM7_Electrophilicity_ev	1.8742265676933303
OPENEYE_Name	2,3,5,6,7,8-hexahydro-1~{H}-cyclopenta[b]quinolin-9-amine
SMILES	c12c(c3c(nc1CCC2)CCCC3)N
Canonical_SMILES	Nc1c2CCCCc2nc2c1CCC2
InChI	1/C12H16N2/c13-12-8-4-1-2-6-10(8)14-11-7-3-5-9(11)12/h1-7H2,(H2,13,14)/f/h13H2
InChI_3D	1S/C12H16N2/c13-12-8-4-1-2-6-10(8)14-11-7-3-5-9(11)12/h1-7H2,(H2,13,14)
AuxInfo	1/1/N:11,12,10,7,6,9,8,2,1,5,4,3,14,13/F:m/rA:30nCCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;s1;s2;s4;s5;s6s8;s7;s9s11;d4s5;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;/rC:3.4726,-.0003,0;1.7357,0,0;2.6012,.5067,0;3.4722,-1.0081,0;1.7371,-1.0057,0;4.4313,.3108,0;.8679,.5078,0;4.4307,-1.3199,0;.8679,-1.5035,0;5.0234,-.5047,0;;0,-1.0057,0;2.6037,-1.5046,0;2.5999,1.5067,0;4.2281,.7676,0;4.8644,.5607,0;.5458,.8902,0;1.19,.8902,0;4.8636,-1.57,0;4.2272,-1.7766,0;1.1888,-1.887,0;.5468,-1.8868,0;5.3951,-.1703,0;5.3949,-.8394,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.4759,0;-.4925,-.9193,0;2.1665,1.7561,0;3.0325,1.7573,0;
Duplicates	DB13668_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13668_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13668_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13668_p0.sdf