CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13668_p7 (11443)

Formula C₁₂H₁₇N₂

MW 189.28

InChIKey YLUSMKAJIQOXPV-CXTHNDSONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 2.0316

PSA 40.16

MR 59.5931

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.8132

PM7_Total_Energy_ev -2070.59649

PM7_Electronic_Energy_ev -13871.56959

PM7_Dipole_Debye 1.15022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.944

PM7_LUMO_Energy_ev -4.418

PM7_COSMO_Area_square_ang 223.94

PM7_COSMO_Volue_cubic_ang 238.42

PM7_Electron_Affinity_ev 4.418

PM7_Ionization_Energy_ev 12.944

PM7_Energy_Gap_ev 8.526

PM7_Global_Hardness_ev 4.263

PM7_Global_Softness_ev 0.23457658925639222

PM7_Chemical_Potential_ev -8.681

PM7_Electronigativity_ev 8.681

PM7_Back_Donation_Energy_ev -1.06575

PM7_Electrophilicity_ev 8.838817851278442

OPENEYE_Name 2,3,5,6,7,8-hexahydro-1~{H}-cyclopenta[b]quinolin-4-ium-9-amine

SMILES c12c(c3c([nH+]c1CCC2)CCCC3)N

Canonical_SMILES Nc1c2CCCCc2[nH+]c2c1CCC2

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)/p+1/fC12H17N2/h14H,13H2/q+1

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)/p+1

AuxInfo 1/1/N:11,12,10,7,6,9,8,2,1,5,4,3,14,13/F:m/rA:31nCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHH/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;s13;/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;2.6029,-2.0046,0;

Duplicates DB13668_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13668_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13668_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13668_p7.sdf

Formula	C₁₂H₁₇N₂
MW	189.28
InChIKey	YLUSMKAJIQOXPV-CXTHNDSONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	2.0316
PSA	40.16
MR	59.5931
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.8132
PM7_Total_Energy_ev	-2070.59649
PM7_Electronic_Energy_ev	-13871.56959
PM7_Dipole_Debye	1.15022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.944
PM7_LUMO_Energy_ev	-4.418
PM7_COSMO_Area_square_ang	223.94
PM7_COSMO_Volue_cubic_ang	238.42
PM7_Electron_Affinity_ev	4.418
PM7_Ionization_Energy_ev	12.944
PM7_Energy_Gap_ev	8.526
PM7_Global_Hardness_ev	4.263
PM7_Global_Softness_ev	0.23457658925639222
PM7_Chemical_Potential_ev	-8.681
PM7_Electronigativity_ev	8.681
PM7_Back_Donation_Energy_ev	-1.06575
PM7_Electrophilicity_ev	8.838817851278442
OPENEYE_Name	2,3,5,6,7,8-hexahydro-1~{H}-cyclopenta[b]quinolin-4-ium-9-amine
SMILES	c12c(c3c([nH+]c1CCC2)CCCC3)N
Canonical_SMILES	Nc1c2CCCCc2[nH+]c2c1CCC2
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)/p+1/fC12H17N2/h14H,13H2/q+1
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)/p+1
AuxInfo	1/1/N:11,12,10,7,6,9,8,2,1,5,4,3,14,13/F:m/rA:31nCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHH/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;s13;/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;2.6029,-2.0046,0;
Duplicates	DB13668_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13668_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13668_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13668_p7.sdf