CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194479_s0_p7 (2537090)

Formula C₂₇H₃₅ClN₃O₂

MW 469.05

InChIKey WONYRGSEGSCFBO-WSARRFHWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

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 3.5

logP 4.5846

PSA 53.85

MR 138.005

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.82907

PM7_Total_Energy_ev -5199.71045

PM7_Electronic_Energy_ev -49972.44925

PM7_Dipole_Debye 14.65436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.048

PM7_LUMO_Energy_ev -3.22

PM7_COSMO_Area_square_ang 487.79

PM7_COSMO_Volue_cubic_ang 582.25

PM7_Electron_Affinity_ev 3.22

PM7_Ionization_Energy_ev 11.048

PM7_Energy_Gap_ev 7.828

PM7_Global_Hardness_ev 3.914

PM7_Global_Softness_ev 0.2554931016862545

PM7_Chemical_Potential_ev -7.134

PM7_Electronigativity_ev 7.134

PM7_Back_Donation_Energy_ev -0.9785

PM7_Electrophilicity_ev 6.50152733776188

OPENEYE_Name (3~{S})-3-(4-chlorophenyl)-~{N}-indan-2-yl-~{N}-methyl-~{N}'-(2-pyrrolidin-1-ium-1-ylethyl)pentanediamide

SMILES c1ccc2c(c1)CC(C2)N(C(=O)CC(c3ccc(cc3)Cl)CC(=O)NCC[NH+]4CCCC4)C

Canonical_SMILES O=C(C[C@H](c1ccc(cc1)Cl)CC(=O)N(C1Cc2c(C1)cccc2)C)NCC[NH+]1CCCC1

InChI 1/C27H34ClN3O2/c1-30(25-16-21-6-2-3-7-22(21)17-25)27(33)19-23(20-8-10-24(28)11-9-20)18-26(32)29-12-15-31-13-4-5-14-31/h2-3,6-11,23,25H,4-5,12-19H2,1H3,(H,29,32)/p+1/fC27H35ClN3O2/h29,31H/q+1

InChI_3D 1S/C27H34ClN3O2/c1-30(25-16-21-6-2-3-7-22(21)17-25)27(33)19-23(20-8-10-24(28)11-9-20)18-26(32)29-12-15-31-13-4-5-14-31/h2-3,6-11,23,25H,4-5,12-19H2,1H3,(H,29,32)/p+1/t23-/m0/s1

AuxInfo 1/1/N:22,1,2,17,18,3,4,5,6,7,8,26,19,20,25,15,16,23,24,11,9,10,27,12,21,13,14,33,29,30,28,31,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)(21,22)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;s9;s10;;s17;s17;s18;s15s16;;s13;s14;;s25;s11s23s24;s19s20s25;s13s26;s14s21s22;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s28;/rC:-9.0002,5.1537,0;-8.4955,4.2837,0;-8.5043,6.0286,0;-7.4948,4.2886,0;-1.9639,8.91,0;-.8002,7.6231,0;-1.2184,9.5842,0;-.0546,8.2974,0;-7.4986,6.0248,0;-6.9932,5.1537,0;-1.751,7.9329,0;-.2599,9.2813,0;-1.7075,5.2757,0;-4.3905,8.2424,0;-6.8262,6.7744,0;-6.0085,5.365,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-5.9053,6.3669,0;-6.0389,8.7741,0;-2.3783,6.0174,0;-3.7197,7.5007,0;-.673,2.8406,0;-1.3437,3.5823,0;-3.049,6.7591,0;.5008,1.5426,0;-2.0145,4.3239,0;-5.3682,8.0324,0;-.7298,5.4857,0;-4.0835,9.1942,0;.4818,9.952,0;-9.5002,5.1512,0;-8.744,3.8498,0;-8.7552,6.461,0;-7.2442,3.8559,0;-2.44,9.0627,0;-.6959,7.1341,0;-1.3248,10.0727,0;.4208,8.1425,0;-7.2313,7.0675,0;-6.5771,7.208,0;-5.5085,5.3661,0;-5.9553,4.8679,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-5.4161,6.264,0;-6.4098,8.4387,0;-5.6681,9.1095,0;-6.3743,9.1449,0;-2.7491,5.682,0;-2.0074,6.3527,0;-3.3489,7.8361,0;-4.0906,7.1654,0;-.3021,3.1759,0;-1.0438,2.5052,0;-.9729,3.9176,0;-1.7146,3.2469,0;-3.4198,6.4237,0;-2.5033,4.2189,0;.835,1.9145,0;

Duplicates CHEMBL5194479_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194479_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194479_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194479_s0_p7.sdf

Formula	C₂₇H₃₅ClN₃O₂
MW	469.05
InChIKey	WONYRGSEGSCFBO-WSARRFHWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
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	3.5
logP	4.5846
PSA	53.85
MR	138.005
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.82907
PM7_Total_Energy_ev	-5199.71045
PM7_Electronic_Energy_ev	-49972.44925
PM7_Dipole_Debye	14.65436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.048
PM7_LUMO_Energy_ev	-3.22
PM7_COSMO_Area_square_ang	487.79
PM7_COSMO_Volue_cubic_ang	582.25
PM7_Electron_Affinity_ev	3.22
PM7_Ionization_Energy_ev	11.048
PM7_Energy_Gap_ev	7.828
PM7_Global_Hardness_ev	3.914
PM7_Global_Softness_ev	0.2554931016862545
PM7_Chemical_Potential_ev	-7.134
PM7_Electronigativity_ev	7.134
PM7_Back_Donation_Energy_ev	-0.9785
PM7_Electrophilicity_ev	6.50152733776188
OPENEYE_Name	(3~{S})-3-(4-chlorophenyl)-~{N}-indan-2-yl-~{N}-methyl-~{N}'-(2-pyrrolidin-1-ium-1-ylethyl)pentanediamide
SMILES	c1ccc2c(c1)CC(C2)N(C(=O)CC(c3ccc(cc3)Cl)CC(=O)NCC[NH+]4CCCC4)C
Canonical_SMILES	O=C(C[C@H](c1ccc(cc1)Cl)CC(=O)N(C1Cc2c(C1)cccc2)C)NCC[NH+]1CCCC1
InChI	1/C27H34ClN3O2/c1-30(25-16-21-6-2-3-7-22(21)17-25)27(33)19-23(20-8-10-24(28)11-9-20)18-26(32)29-12-15-31-13-4-5-14-31/h2-3,6-11,23,25H,4-5,12-19H2,1H3,(H,29,32)/p+1/fC27H35ClN3O2/h29,31H/q+1
InChI_3D	1S/C27H34ClN3O2/c1-30(25-16-21-6-2-3-7-22(21)17-25)27(33)19-23(20-8-10-24(28)11-9-20)18-26(32)29-12-15-31-13-4-5-14-31/h2-3,6-11,23,25H,4-5,12-19H2,1H3,(H,29,32)/p+1/t23-/m0/s1
AuxInfo	1/1/N:22,1,2,17,18,3,4,5,6,7,8,26,19,20,25,15,16,23,24,11,9,10,27,12,21,13,14,33,29,30,28,31,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)(21,22)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;s9;s10;;s17;s17;s18;s15s16;;s13;s14;;s25;s11s23s24;s19s20s25;s13s26;s14s21s22;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s28;/rC:-9.0002,5.1537,0;-8.4955,4.2837,0;-8.5043,6.0286,0;-7.4948,4.2886,0;-1.9639,8.91,0;-.8002,7.6231,0;-1.2184,9.5842,0;-.0546,8.2974,0;-7.4986,6.0248,0;-6.9932,5.1537,0;-1.751,7.9329,0;-.2599,9.2813,0;-1.7075,5.2757,0;-4.3905,8.2424,0;-6.8262,6.7744,0;-6.0085,5.365,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-5.9053,6.3669,0;-6.0389,8.7741,0;-2.3783,6.0174,0;-3.7197,7.5007,0;-.673,2.8406,0;-1.3437,3.5823,0;-3.049,6.7591,0;.5008,1.5426,0;-2.0145,4.3239,0;-5.3682,8.0324,0;-.7298,5.4857,0;-4.0835,9.1942,0;.4818,9.952,0;-9.5002,5.1512,0;-8.744,3.8498,0;-8.7552,6.461,0;-7.2442,3.8559,0;-2.44,9.0627,0;-.6959,7.1341,0;-1.3248,10.0727,0;.4208,8.1425,0;-7.2313,7.0675,0;-6.5771,7.208,0;-5.5085,5.3661,0;-5.9553,4.8679,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-5.4161,6.264,0;-6.4098,8.4387,0;-5.6681,9.1095,0;-6.3743,9.1449,0;-2.7491,5.682,0;-2.0074,6.3527,0;-3.3489,7.8361,0;-4.0906,7.1654,0;-.3021,3.1759,0;-1.0438,2.5052,0;-.9729,3.9176,0;-1.7146,3.2469,0;-3.4198,6.4237,0;-2.5033,4.2189,0;.835,1.9145,0;
Duplicates	CHEMBL5194479_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194479_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194479_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194479_s0_p7.sdf