CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188158 (102514)

Formula C₁₈H₂₀ClN₂O

MW 315.82

InChIKey GAOPELPOAHCRBF-QZCSVBDVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 3.8292

PSA 60.39

MR 92.0929

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.06454

PM7_Total_Energy_ev -3409.60699

PM7_Electronic_Energy_ev -27157.45659

PM7_Dipole_Debye 3.68535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.192

PM7_LUMO_Energy_ev -4.831

PM7_COSMO_Area_square_ang 311.07

PM7_COSMO_Volue_cubic_ang 372.62

PM7_Electron_Affinity_ev 4.831

PM7_Ionization_Energy_ev 12.192

PM7_Energy_Gap_ev 7.361

PM7_Global_Hardness_ev 3.6805

PM7_Global_Softness_ev 0.27170221437304715

PM7_Chemical_Potential_ev -8.5115

PM7_Electronigativity_ev 8.5115

PM7_Back_Donation_Energy_ev -0.920125

PM7_Electrophilicity_ev 9.84181935199022

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

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

Canonical_SMILES OCCC1=C[C@H]2C[C@@H](C1)c1c(C2)[nH+]c2c(c1N)ccc(c2)Cl

InChI 1/C18H19ClN2O/c19-13-1-2-14-15(9-13)21-16-8-11-5-10(3-4-22)6-12(7-11)17(16)18(14)20/h1-2,5,9,11-12,22H,3-4,6-8H2,(H2,20,21)/p+1/fC18H20ClN2O/h21H,20H2/q+1

InChI_3D 1S/C18H19ClN2O/c19-13-1-2-14-15(9-13)21-16-8-11-5-10(3-4-22)6-12(7-11)17(16)18(14)20/h1-2,5,9,11-12,22H,3-4,6-8H2,(H2,20,21)/p+1/t11-,12+/m0/s1

AuxInfo 1/1/N:2,1,17,18,10,13,14,12,3,11,16,15,8,4,6,9,5,7,22,20,19,21/F:m/rA:42cCCCCCCCCCCCCCCCCCCN+NOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s3d4;s4d5;s2d3;s5;;d10;s9;s11;;s5s13s14;s10s12s14;s11;s17;s6d9;s7;s18;s8;s1;s2;s3;s10;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;s20;s21;/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;7.0798,1.7563,0;8.0798,1.755,0;2.0209,1.7647,0;3.932,-1.4977,0;9.0798,1.7536,0;-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;7.0805,2.2563,0;7.0791,1.2563,0;8.0805,2.255,0;8.0791,1.255,0;1.7691,2.1967,0;4.432,-1.4942,0;3.685,-1.9325,0;9.3304,2.1863,0;

Duplicates ChEBI188158

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188158.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188158.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188158.sdf

Formula	C₁₈H₂₀ClN₂O
MW	315.82
InChIKey	GAOPELPOAHCRBF-QZCSVBDVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	3.8292
PSA	60.39
MR	92.0929
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.06454
PM7_Total_Energy_ev	-3409.60699
PM7_Electronic_Energy_ev	-27157.45659
PM7_Dipole_Debye	3.68535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.192
PM7_LUMO_Energy_ev	-4.831
PM7_COSMO_Area_square_ang	311.07
PM7_COSMO_Volue_cubic_ang	372.62
PM7_Electron_Affinity_ev	4.831
PM7_Ionization_Energy_ev	12.192
PM7_Energy_Gap_ev	7.361
PM7_Global_Hardness_ev	3.6805
PM7_Global_Softness_ev	0.27170221437304715
PM7_Chemical_Potential_ev	-8.5115
PM7_Electronigativity_ev	8.5115
PM7_Back_Donation_Energy_ev	-0.920125
PM7_Electrophilicity_ev	9.84181935199022
OPENEYE_Name	2-[(1~{S},13~{S})-3-amino-7-chloro-10-azoniatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl]ethanol
SMILES	c1cc(cc2c1c(c3c([nH+]2)CC4C=C(CC3C4)CCO)N)Cl
Canonical_SMILES	OCCC1=C[C@H]2C[C@@H](C1)c1c(C2)[nH+]c2c(c1N)ccc(c2)Cl
InChI	1/C18H19ClN2O/c19-13-1-2-14-15(9-13)21-16-8-11-5-10(3-4-22)6-12(7-11)17(16)18(14)20/h1-2,5,9,11-12,22H,3-4,6-8H2,(H2,20,21)/p+1/fC18H20ClN2O/h21H,20H2/q+1
InChI_3D	1S/C18H19ClN2O/c19-13-1-2-14-15(9-13)21-16-8-11-5-10(3-4-22)6-12(7-11)17(16)18(14)20/h1-2,5,9,11-12,22H,3-4,6-8H2,(H2,20,21)/p+1/t11-,12+/m0/s1
AuxInfo	1/1/N:2,1,17,18,10,13,14,12,3,11,16,15,8,4,6,9,5,7,22,20,19,21/F:m/rA:42cCCCCCCCCCCCCCCCCCCN+NOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s3d4;s4d5;s2d3;s5;;d10;s9;s11;;s5s13s14;s10s12s14;s11;s17;s6d9;s7;s18;s8;s1;s2;s3;s10;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;s20;s21;/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;7.0798,1.7563,0;8.0798,1.755,0;2.0209,1.7647,0;3.932,-1.4977,0;9.0798,1.7536,0;-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;7.0805,2.2563,0;7.0791,1.2563,0;8.0805,2.255,0;8.0791,1.255,0;1.7691,2.1967,0;4.432,-1.4942,0;3.685,-1.9325,0;9.3304,2.1863,0;
Duplicates	ChEBI188158
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188158.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188158.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188158.sdf