CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI291342_p7 (108716)

Formula C₁₉H₂₀ClN₂

MW 311.83

InChIKey JAUOIFJMECXRGI-FJHVGUKYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 45

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 2.95

logP 4.5619

PSA 29.5

MR 96.4364

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 196.53445

PM7_Total_Energy_ev -3236.13557

PM7_Electronic_Energy_ev -26052.595

PM7_Dipole_Debye 17.31559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.89

PM7_LUMO_Energy_ev -3.549

PM7_COSMO_Area_square_ang 316.59

PM7_COSMO_Volue_cubic_ang 377.15

PM7_Electron_Affinity_ev 3.549

PM7_Ionization_Energy_ev 11.89

PM7_Energy_Gap_ev 8.341

PM7_Global_Hardness_ev 4.1705

PM7_Global_Softness_ev 0.23977940294928665

PM7_Chemical_Potential_ev -7.7195

PM7_Electronigativity_ev 7.7195

PM7_Back_Donation_Energy_ev -1.042625

PM7_Electrophilicity_ev 7.144308865843424

OPENEYE_Name 13-chloro-2-piperidin-1-ium-4-ylidene-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene

SMILES c1cc2c(nc1)C(=C3CC[NH2+]CC3)c4ccc(cc4CC2)Cl

Canonical_SMILES Clc1ccc2c(c1)CCc1c(C2=C2CC[NH2+]CC2)nccc1

InChI 1/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2/p+1/fC19H20ClN2/h21H/q+1

InChI_3D 1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2/p+1

AuxInfo 1/1/N:1,3,14,15,4,2,16,17,6,18,19,5,13,8,9,10,7,12,11,22,21,20/E:(7,8)(10,11)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;s5d7;s4d5;d8;s7s11;d12;s8;s9s14;s13;s13;s16;s17;d6s11;s18s19;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;/rC:;4.4941,-1.2472,0;.7377,.6898,0;5.451,-.9405,0;4.9146,.7195,0;.2313,-.9837,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;5.6612,.0428,0;1.9312,-.584,0;2.8446,-1.0154,0;2.8523,-2.7654,0;2.3292,1.193,0;3.3333,1.1944,0;3.722,-3.2591,0;1.987,-3.2667,0;3.7264,-4.2643,0;1.9914,-4.2719,0;1.2003,-1.2778,0;2.8611,-4.7758,0;6.6129,.3497,0;-.4785,.1449,0;4.3889,-1.736,0;.6239,1.1767,0;5.8217,-1.276,0;5.0185,1.2086,0;-.1333,-1.3258,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;3.89,-2.7882,0;4.2148,-3.3433,0;1.4949,-3.3552,0;1.8148,-2.7973,0;4.2182,-4.1743,0;3.9013,-4.7327,0;1.8206,-4.7418,0;1.4988,-4.1862,0;3.1849,-5.1567,0;2.5406,-5.1596,0;

Duplicates ChEBI291342_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000291250-0000291499/ChEBI291342_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000291250-0000291499/ChEBI291342_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000291250-0000291499/ChEBI291342_p7.sdf

Formula	C₁₉H₂₀ClN₂
MW	311.83
InChIKey	JAUOIFJMECXRGI-FJHVGUKYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	45
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	2.95
logP	4.5619
PSA	29.5
MR	96.4364
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	196.53445
PM7_Total_Energy_ev	-3236.13557
PM7_Electronic_Energy_ev	-26052.595
PM7_Dipole_Debye	17.31559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.89
PM7_LUMO_Energy_ev	-3.549
PM7_COSMO_Area_square_ang	316.59
PM7_COSMO_Volue_cubic_ang	377.15
PM7_Electron_Affinity_ev	3.549
PM7_Ionization_Energy_ev	11.89
PM7_Energy_Gap_ev	8.341
PM7_Global_Hardness_ev	4.1705
PM7_Global_Softness_ev	0.23977940294928665
PM7_Chemical_Potential_ev	-7.7195
PM7_Electronigativity_ev	7.7195
PM7_Back_Donation_Energy_ev	-1.042625
PM7_Electrophilicity_ev	7.144308865843424
OPENEYE_Name	13-chloro-2-piperidin-1-ium-4-ylidene-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILES	c1cc2c(nc1)C(=C3CC[NH2+]CC3)c4ccc(cc4CC2)Cl
Canonical_SMILES	Clc1ccc2c(c1)CCc1c(C2=C2CC[NH2+]CC2)nccc1
InChI	1/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2/p+1/fC19H20ClN2/h21H/q+1
InChI_3D	1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2/p+1
AuxInfo	1/1/N:1,3,14,15,4,2,16,17,6,18,19,5,13,8,9,10,7,12,11,22,21,20/E:(7,8)(10,11)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;s5d7;s4d5;d8;s7s11;d12;s8;s9s14;s13;s13;s16;s17;d6s11;s18s19;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;/rC:;4.4941,-1.2472,0;.7377,.6898,0;5.451,-.9405,0;4.9146,.7195,0;.2313,-.9837,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;5.6612,.0428,0;1.9312,-.584,0;2.8446,-1.0154,0;2.8523,-2.7654,0;2.3292,1.193,0;3.3333,1.1944,0;3.722,-3.2591,0;1.987,-3.2667,0;3.7264,-4.2643,0;1.9914,-4.2719,0;1.2003,-1.2778,0;2.8611,-4.7758,0;6.6129,.3497,0;-.4785,.1449,0;4.3889,-1.736,0;.6239,1.1767,0;5.8217,-1.276,0;5.0185,1.2086,0;-.1333,-1.3258,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;3.89,-2.7882,0;4.2148,-3.3433,0;1.4949,-3.3552,0;1.8148,-2.7973,0;4.2182,-4.1743,0;3.9013,-4.7327,0;1.8206,-4.7418,0;1.4988,-4.1862,0;3.1849,-5.1567,0;2.5406,-5.1596,0;
Duplicates	ChEBI291342_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000291250-0000291499/ChEBI291342_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000291250-0000291499/ChEBI291342_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000291250-0000291499/ChEBI291342_p7.sdf