CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04114_p7 (4413)

Formula C₁₈H₂₀ClN₂

MW 299.82

InChIKey QTPHSDHUHXUYFE-IFPKAPDXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 2

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 3.41

logP 4.8568

PSA 40.16

MR 90.9311

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.50222

PM7_Total_Energy_ev -3114.51863

PM7_Electronic_Energy_ev -24591.59966

PM7_Dipole_Debye 2.84593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.31

PM7_LUMO_Energy_ev -4.949

PM7_COSMO_Area_square_ang 305.66

PM7_COSMO_Volue_cubic_ang 359.69

PM7_Electron_Affinity_ev 4.949

PM7_Ionization_Energy_ev 12.31

PM7_Energy_Gap_ev 7.361

PM7_Global_Hardness_ev 3.6805

PM7_Global_Softness_ev 0.27170221437304715

PM7_Chemical_Potential_ev -8.6295

PM7_Electronigativity_ev 8.6295

PM7_Back_Donation_Energy_ev -0.920125

PM7_Electrophilicity_ev 10.116596963727755

OPENEYE_Name (1~{S},13~{S})-7-chloro-15-ethyl-10-azoniatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine

SMILES c1cc(cc2c1c(c3c([nH+]2)CC4C=C(CC3C4)CC)N)Cl

Canonical_SMILES CCC1=C[C@H]2C[C@@H](C1)c1c(C2)[nH+]c2c(c1N)ccc(c2)Cl

InChI 1/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/p+1/fC18H20ClN2/h21H,20H2/q+1

InChI_3D 1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/p+1/t11-,12+/m0/s1

AuxInfo 1/1/N:17,18,2,1,10,13,14,12,3,11,16,15,8,4,6,9,5,7,21,20,19/F:m/rA:41cCCCCCCCCCCCCCCCCCCN+NClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s3d4;s4d5;s2d3;s5;;d10;s9;s11;;s5s13s14;s10s12s14;;s11s17;s6d9;s7;s8;s1;s2;s3;s10;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s20;s20;s19;/rC:1.5307,-.8746,0;.5124,-.8776,0;.5057,.8804,0;2.0287,.0079,0;3.5434,.8938,0;1.5162,.8854,0;3.0463,.0116,0;;3.0308,1.7704,0;5.5667,2.6422,0;6.0798,1.7577,0;3.5359,2.6518,0;5.5667,.8788,0;5.0616,1.7653,0;4.5668,.8942,0;4.5564,2.6518,0;8.0798,1.755,0;7.0798,1.7563,0;2.0209,1.7647,0;3.932,-1.4977,0;-1,-.0035,0;1.7835,-1.306,0;.2641,-1.3116,0;.2542,1.3125,0;5.8183,3.0743,0;3.0657,2.8218,0;3.6222,3.1443,0;6.0351,.7039,0;5.474,.3875,0;5.4451,2.0862,0;5.4455,1.445,0;4.5631,.3942,0;4.5588,3.1518,0;8.0791,1.255,0;8.0805,2.255,0;8.5798,1.7543,0;7.0791,1.2563,0;7.0805,2.2563,0;4.432,-1.4942,0;3.685,-1.9325,0;1.7691,2.1967,0;

Duplicates DB04114_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04114_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04114_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04114_p7.sdf

Formula	C₁₈H₂₀ClN₂
MW	299.82
InChIKey	QTPHSDHUHXUYFE-IFPKAPDXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	2
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	3.41
logP	4.8568
PSA	40.16
MR	90.9311
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.50222
PM7_Total_Energy_ev	-3114.51863
PM7_Electronic_Energy_ev	-24591.59966
PM7_Dipole_Debye	2.84593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.31
PM7_LUMO_Energy_ev	-4.949
PM7_COSMO_Area_square_ang	305.66
PM7_COSMO_Volue_cubic_ang	359.69
PM7_Electron_Affinity_ev	4.949
PM7_Ionization_Energy_ev	12.31
PM7_Energy_Gap_ev	7.361
PM7_Global_Hardness_ev	3.6805
PM7_Global_Softness_ev	0.27170221437304715
PM7_Chemical_Potential_ev	-8.6295
PM7_Electronigativity_ev	8.6295
PM7_Back_Donation_Energy_ev	-0.920125
PM7_Electrophilicity_ev	10.116596963727755
OPENEYE_Name	(1~{S},13~{S})-7-chloro-15-ethyl-10-azoniatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
SMILES	c1cc(cc2c1c(c3c([nH+]2)CC4C=C(CC3C4)CC)N)Cl
Canonical_SMILES	CCC1=C[C@H]2C[C@@H](C1)c1c(C2)[nH+]c2c(c1N)ccc(c2)Cl
InChI	1/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/p+1/fC18H20ClN2/h21H,20H2/q+1
InChI_3D	1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/p+1/t11-,12+/m0/s1
AuxInfo	1/1/N:17,18,2,1,10,13,14,12,3,11,16,15,8,4,6,9,5,7,21,20,19/F:m/rA:41cCCCCCCCCCCCCCCCCCCN+NClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s3d4;s4d5;s2d3;s5;;d10;s9;s11;;s5s13s14;s10s12s14;;s11s17;s6d9;s7;s8;s1;s2;s3;s10;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s20;s20;s19;/rC:1.5307,-.8746,0;.5124,-.8776,0;.5057,.8804,0;2.0287,.0079,0;3.5434,.8938,0;1.5162,.8854,0;3.0463,.0116,0;;3.0308,1.7704,0;5.5667,2.6422,0;6.0798,1.7577,0;3.5359,2.6518,0;5.5667,.8788,0;5.0616,1.7653,0;4.5668,.8942,0;4.5564,2.6518,0;8.0798,1.755,0;7.0798,1.7563,0;2.0209,1.7647,0;3.932,-1.4977,0;-1,-.0035,0;1.7835,-1.306,0;.2641,-1.3116,0;.2542,1.3125,0;5.8183,3.0743,0;3.0657,2.8218,0;3.6222,3.1443,0;6.0351,.7039,0;5.474,.3875,0;5.4451,2.0862,0;5.4455,1.445,0;4.5631,.3942,0;4.5588,3.1518,0;8.0791,1.255,0;8.0805,2.255,0;8.5798,1.7543,0;7.0791,1.2563,0;7.0805,2.2563,0;4.432,-1.4942,0;3.685,-1.9325,0;1.7691,2.1967,0;
Duplicates	DB04114_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04114_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04114_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04114_p7.sdf