CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15932_p7 (12664)

Formula C₁₉H₂₁ClN₃

MW 326.85

InChIKey CJXAEXPPLWQRFR-HQOWFRAXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 4.4859

PSA 22.26

MR 100.346

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 208.96053

PM7_Total_Energy_ev -3435.44384

PM7_Electronic_Energy_ev -28355.2357

PM7_Dipole_Debye 6.36002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.863

PM7_LUMO_Energy_ev -3.913

PM7_COSMO_Area_square_ang 327.47

PM7_COSMO_Volue_cubic_ang 401.22

PM7_Electron_Affinity_ev 3.913

PM7_Ionization_Energy_ev 11.863

PM7_Energy_Gap_ev 7.95

PM7_Global_Hardness_ev 3.975

PM7_Global_Softness_ev 0.25157232704402516

PM7_Chemical_Potential_ev -7.888

PM7_Electronigativity_ev 7.888

PM7_Back_Donation_Energy_ev -0.99375

PM7_Electrophilicity_ev 7.826483522012579

OPENEYE_Name 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ium-1-ylmethyl)benzimidazole

SMILES c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)C[NH+]4CCCC4

Canonical_SMILES Clc1ccc(cc1)Cn1c(C[NH+]2CCCC2)nc2c1cccc2

InChI 1/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2/p+1/fC19H21ClN3/h22H/q+1

InChI_3D 1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2/p+1

AuxInfo 1/1/N:1,2,14,15,5,6,3,4,7,8,16,17,18,19,9,12,10,11,13,23,20,22,21/E:(3,4)(7,8)(9,10)(11,12)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNN+ClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;s14;s14;s15;s9;s13;s10d13;s11s13s18;s16s17s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:;0,1.0058,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;6.8441,-.9037,0;7.5158,-.1609,0;5.9326,-.4927,0;7.019,.7088,0;3.0029,2.2678,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;6.0358,.5024,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;7.2477,-1.1988,0;6.5924,-1.3358,0;7.9214,.1315,0;7.8493,-.5334,0;5.7768,-.9678,0;5.4436,-.3884,0;6.866,1.1848,0;7.4765,.9104,0;3.4784,2.1133,0;2.5273,2.4224,0;4.2858,1.0023,0;4.2858,.0023,0;5.9841,.9997,0;

Duplicates DB15932_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15932_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15932_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15932_p7.sdf

Formula	C₁₉H₂₁ClN₃
MW	326.85
InChIKey	CJXAEXPPLWQRFR-HQOWFRAXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	4.4859
PSA	22.26
MR	100.346
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	208.96053
PM7_Total_Energy_ev	-3435.44384
PM7_Electronic_Energy_ev	-28355.2357
PM7_Dipole_Debye	6.36002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.863
PM7_LUMO_Energy_ev	-3.913
PM7_COSMO_Area_square_ang	327.47
PM7_COSMO_Volue_cubic_ang	401.22
PM7_Electron_Affinity_ev	3.913
PM7_Ionization_Energy_ev	11.863
PM7_Energy_Gap_ev	7.95
PM7_Global_Hardness_ev	3.975
PM7_Global_Softness_ev	0.25157232704402516
PM7_Chemical_Potential_ev	-7.888
PM7_Electronigativity_ev	7.888
PM7_Back_Donation_Energy_ev	-0.99375
PM7_Electrophilicity_ev	7.826483522012579
OPENEYE_Name	1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ium-1-ylmethyl)benzimidazole
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)C[NH+]4CCCC4
Canonical_SMILES	Clc1ccc(cc1)Cn1c(C[NH+]2CCCC2)nc2c1cccc2
InChI	1/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2/p+1/fC19H21ClN3/h22H/q+1
InChI_3D	1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2/p+1
AuxInfo	1/1/N:1,2,14,15,5,6,3,4,7,8,16,17,18,19,9,12,10,11,13,23,20,22,21/E:(3,4)(7,8)(9,10)(11,12)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNN+ClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;s14;s14;s15;s9;s13;s10d13;s11s13s18;s16s17s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:;0,1.0058,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;6.8441,-.9037,0;7.5158,-.1609,0;5.9326,-.4927,0;7.019,.7088,0;3.0029,2.2678,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;6.0358,.5024,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;7.2477,-1.1988,0;6.5924,-1.3358,0;7.9214,.1315,0;7.8493,-.5334,0;5.7768,-.9678,0;5.4436,-.3884,0;6.866,1.1848,0;7.4765,.9104,0;3.4784,2.1133,0;2.5273,2.4224,0;4.2858,1.0023,0;4.2858,.0023,0;5.9841,.9997,0;
Duplicates	DB15932_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15932_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15932_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15932_p7.sdf