CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199534 (2542510)

Formula C₁₅H₂₀ClN₃O₂

MW 309.8

InChIKey IWGJEIDLYHYPBX-VEWCPZSHNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 4.1559

PSA 67.01

MR 85.6774

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.82373

PM7_Total_Energy_ev -3528.99535

PM7_Electronic_Energy_ev -23898.19577

PM7_Dipole_Debye 2.53968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev -0.384

PM7_COSMO_Area_square_ang 349.59

PM7_COSMO_Volue_cubic_ang 365.53

PM7_Electron_Affinity_ev 0.384

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 8.423

PM7_Global_Hardness_ev 4.2115

PM7_Global_Softness_ev 0.23744509082274723

PM7_Chemical_Potential_ev -4.5955

PM7_Electronigativity_ev 4.5955

PM7_Back_Donation_Energy_ev -1.052875

PM7_Electrophilicity_ev 2.5072563516561797

OPENEYE_Name 3-chloropropyl ~{N}-(6-butyl-1~{H}-benzimidazol-2-yl)carbamate

SMILES c1cc2c(cc1CCCC)[nH]c(n2)NC(=O)OCCCCl

Canonical_SMILES CCCCc1ccc2c(c1)[nH]c(n2)NC(=O)OCCCCl

InChI 1/C15H20ClN3O2/c1-2-3-5-11-6-7-12-13(10-11)18-14(17-12)19-15(20)21-9-4-8-16/h6-7,10H,2-5,8-9H2,1H3,(H2,17,18,19,20)/f/h18-19H

InChI_3D 1S/C15H20ClN3O2/c1-2-3-5-11-6-7-12-13(10-11)18-14(17-12)19-15(20)21-9-4-8-16/h6-7,10H,2-5,8-9H2,1H3,(H2,17,18,19,20)

AuxInfo 1/1/N:9,11,12,13,10,1,2,15,14,3,4,5,6,7,8,21,16,17,18,19,20/F:m/rA:41nCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4;s9;s10s11;;s13;s13;s5d7;s6s7;s7s8;d8;s8s14;s15;s1;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;/rC:;.868,-.4979,0;.868,1.5137,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;4.7859,-.3637,0;-3.4699,2.9957,0;-.8675,1.5033,0;-2.6024,2.4982,0;-1.735,2.0008,0;6.786,-2.0957,0;6.2859,-1.2297,0;7.286,-2.9617,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;4.2859,-1.2298,0;5.7859,-.3637,0;7.7861,-3.8277,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;-3.7186,2.562,0;-3.2212,3.4294,0;-3.9036,3.2444,0;-.6187,1.937,0;-1.1162,1.0695,0;-2.3537,2.932,0;-2.8512,2.0645,0;-1.9837,1.567,0;-1.4862,2.4345,0;7.2189,-1.8456,0;6.353,-2.3457,0;5.8529,-1.4797,0;6.7189,-.9797,0;6.853,-3.2117,0;7.719,-2.7116,0;2.8483,1.7923,0;4.5358,.9353,0;

Duplicates CHEMBL5199534

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199534.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199534.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199534.sdf

Formula	C₁₅H₂₀ClN₃O₂
MW	309.8
InChIKey	IWGJEIDLYHYPBX-VEWCPZSHNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	4.1559
PSA	67.01
MR	85.6774
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.82373
PM7_Total_Energy_ev	-3528.99535
PM7_Electronic_Energy_ev	-23898.19577
PM7_Dipole_Debye	2.53968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	-0.384
PM7_COSMO_Area_square_ang	349.59
PM7_COSMO_Volue_cubic_ang	365.53
PM7_Electron_Affinity_ev	0.384
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	8.423
PM7_Global_Hardness_ev	4.2115
PM7_Global_Softness_ev	0.23744509082274723
PM7_Chemical_Potential_ev	-4.5955
PM7_Electronigativity_ev	4.5955
PM7_Back_Donation_Energy_ev	-1.052875
PM7_Electrophilicity_ev	2.5072563516561797
OPENEYE_Name	3-chloropropyl ~{N}-(6-butyl-1~{H}-benzimidazol-2-yl)carbamate
SMILES	c1cc2c(cc1CCCC)[nH]c(n2)NC(=O)OCCCCl
Canonical_SMILES	CCCCc1ccc2c(c1)[nH]c(n2)NC(=O)OCCCCl
InChI	1/C15H20ClN3O2/c1-2-3-5-11-6-7-12-13(10-11)18-14(17-12)19-15(20)21-9-4-8-16/h6-7,10H,2-5,8-9H2,1H3,(H2,17,18,19,20)/f/h18-19H
InChI_3D	1S/C15H20ClN3O2/c1-2-3-5-11-6-7-12-13(10-11)18-14(17-12)19-15(20)21-9-4-8-16/h6-7,10H,2-5,8-9H2,1H3,(H2,17,18,19,20)
AuxInfo	1/1/N:9,11,12,13,10,1,2,15,14,3,4,5,6,7,8,21,16,17,18,19,20/F:m/rA:41nCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4;s9;s10s11;;s13;s13;s5d7;s6s7;s7s8;d8;s8s14;s15;s1;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;/rC:;.868,-.4979,0;.868,1.5137,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;4.7859,-.3637,0;-3.4699,2.9957,0;-.8675,1.5033,0;-2.6024,2.4982,0;-1.735,2.0008,0;6.786,-2.0957,0;6.2859,-1.2297,0;7.286,-2.9617,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;4.2859,-1.2298,0;5.7859,-.3637,0;7.7861,-3.8277,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;-3.7186,2.562,0;-3.2212,3.4294,0;-3.9036,3.2444,0;-.6187,1.937,0;-1.1162,1.0695,0;-2.3537,2.932,0;-2.8512,2.0645,0;-1.9837,1.567,0;-1.4862,2.4345,0;7.2189,-1.8456,0;6.353,-2.3457,0;5.8529,-1.4797,0;6.7189,-.9797,0;6.853,-3.2117,0;7.719,-2.7116,0;2.8483,1.7923,0;4.5358,.9353,0;
Duplicates	CHEMBL5199534
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199534.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199534.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199534.sdf