CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185983_m2 (2527802)

Formula C₁₉H₁₈ClN₂

MW 309.82

InChIKey AJVMGDANPIYEIB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.51

logP 4.4181

PSA 17.29

MR 98.914

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 218.51718

PM7_Total_Energy_ev -3208.63365

PM7_Electronic_Energy_ev -24007.1145

PM7_Dipole_Debye 1.20793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.441

PM7_LUMO_Energy_ev -5.193

PM7_COSMO_Area_square_ang 331.58

PM7_COSMO_Volue_cubic_ang 367.69

PM7_Electron_Affinity_ev 5.193

PM7_Ionization_Energy_ev 11.441

PM7_Energy_Gap_ev 6.248

PM7_Global_Hardness_ev 3.124

PM7_Global_Softness_ev 0.3201024327784891

PM7_Chemical_Potential_ev -8.317

PM7_Electronigativity_ev 8.317

PM7_Back_Donation_Energy_ev -0.781

PM7_Electrophilicity_ev 11.071141005121639

OPENEYE_Name 2-(4-chlorophenyl)-6,9-dimethyl-3,4-dihydropyrido[3,4-b]indol-2-ium

SMILES c1cc2c(cc1C)c3c(n2C)C=[N+](CC3)c4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)[N]1=Cc2c(CC1)c1c(n2C)ccc(c1)C

InChI 1/C19H18ClN2/c1-13-3-8-18-17(11-13)16-9-10-22(12-19(16)21(18)2)15-6-4-14(20)5-7-15/h3-8,11-12H,9-10H2,1-2H3/q+1

InChI_3D 1S/C19H18ClN2/c1-13-3-8-18-17(11-13)16-9-10-22(12-19(16)21(18)2)15-6-4-14(20)5-7-15/h3-8,11-12H,9-10H2,1-2H3

AuxInfo 1/0/N:18,19,1,5,6,3,4,2,16,17,7,15,10,13,12,9,8,11,14,22,20,21/E:(4,5)(6,7)/CRV:22+1/rA:40nCCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s7;s8;s1d7;s2d8;s3d4;s5d6;d9;s14;s9;s16;s10;;s11s14s19;s12d15s17;s13;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-.3143,.9606,0;.3605,1.7075,0;5.9027,2.1234,0;6.2661,.4268,0;6.8856,2.3339,0;7.249,.6374,0;.9816,-.2059,0;1.6513,.5386,0;2.6563,.5419,0;;1.3429,1.4971,0;5.5979,1.1709,0;7.5637,1.5919,0;2.9705,1.497,0;3.9487,1.7045,0;3.3258,-.2052,0;4.3095,.0013,0;-.6674,-.7447,0;2.1544,3.0893,0;2.1552,2.0893,0;4.6201,.9615,0;8.5416,1.8014,0;-.8034,1.0645,0;.2068,2.1833,0;5.567,2.4939,0;6.1116,-.0487,0;7.038,2.8101,0;7.583,.2653,0;1.1369,-.6812,0;4.1029,2.1801,0;3.512,-.6693,0;2.9011,-.4691,0;4.8046,-.0683,0;4.3263,-.4984,0;-.295,-1.0784,0;-1.0011,-1.1171,0;-1.0397,-.411,0;1.6544,3.0889,0;2.6544,3.0897,0;2.1539,3.5893,0;

Duplicates CHEMBL5185983_m2;CHEMBL5221994

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185983_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185983_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185983_m2.sdf

Formula	C₁₉H₁₈ClN₂
MW	309.82
InChIKey	AJVMGDANPIYEIB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.51
logP	4.4181
PSA	17.29
MR	98.914
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	218.51718
PM7_Total_Energy_ev	-3208.63365
PM7_Electronic_Energy_ev	-24007.1145
PM7_Dipole_Debye	1.20793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.441
PM7_LUMO_Energy_ev	-5.193
PM7_COSMO_Area_square_ang	331.58
PM7_COSMO_Volue_cubic_ang	367.69
PM7_Electron_Affinity_ev	5.193
PM7_Ionization_Energy_ev	11.441
PM7_Energy_Gap_ev	6.248
PM7_Global_Hardness_ev	3.124
PM7_Global_Softness_ev	0.3201024327784891
PM7_Chemical_Potential_ev	-8.317
PM7_Electronigativity_ev	8.317
PM7_Back_Donation_Energy_ev	-0.781
PM7_Electrophilicity_ev	11.071141005121639
OPENEYE_Name	2-(4-chlorophenyl)-6,9-dimethyl-3,4-dihydropyrido[3,4-b]indol-2-ium
SMILES	c1cc2c(cc1C)c3c(n2C)C=[N+](CC3)c4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)[N]1=Cc2c(CC1)c1c(n2C)ccc(c1)C
InChI	1/C19H18ClN2/c1-13-3-8-18-17(11-13)16-9-10-22(12-19(16)21(18)2)15-6-4-14(20)5-7-15/h3-8,11-12H,9-10H2,1-2H3/q+1
InChI_3D	1S/C19H18ClN2/c1-13-3-8-18-17(11-13)16-9-10-22(12-19(16)21(18)2)15-6-4-14(20)5-7-15/h3-8,11-12H,9-10H2,1-2H3
AuxInfo	1/0/N:18,19,1,5,6,3,4,2,16,17,7,15,10,13,12,9,8,11,14,22,20,21/E:(4,5)(6,7)/CRV:22+1/rA:40nCCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s7;s8;s1d7;s2d8;s3d4;s5d6;d9;s14;s9;s16;s10;;s11s14s19;s12d15s17;s13;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-.3143,.9606,0;.3605,1.7075,0;5.9027,2.1234,0;6.2661,.4268,0;6.8856,2.3339,0;7.249,.6374,0;.9816,-.2059,0;1.6513,.5386,0;2.6563,.5419,0;;1.3429,1.4971,0;5.5979,1.1709,0;7.5637,1.5919,0;2.9705,1.497,0;3.9487,1.7045,0;3.3258,-.2052,0;4.3095,.0013,0;-.6674,-.7447,0;2.1544,3.0893,0;2.1552,2.0893,0;4.6201,.9615,0;8.5416,1.8014,0;-.8034,1.0645,0;.2068,2.1833,0;5.567,2.4939,0;6.1116,-.0487,0;7.038,2.8101,0;7.583,.2653,0;1.1369,-.6812,0;4.1029,2.1801,0;3.512,-.6693,0;2.9011,-.4691,0;4.8046,-.0683,0;4.3263,-.4984,0;-.295,-1.0784,0;-1.0011,-1.1171,0;-1.0397,-.411,0;1.6544,3.0889,0;2.6544,3.0897,0;2.1539,3.5893,0;
Duplicates	CHEMBL5185983_m2;CHEMBL5221994
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185983_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185983_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185983_m2.sdf