CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103581_p7 (3689)

Formula C₂₇H₂₈Cl₂N₃O₂

MW 497.44

InChIKey VTUWWZYFAXSACB-OCLZNURTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.11

logP 4.372

PSA 77.05

MR 140.722

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.21471

PM7_Total_Energy_ev -5371.2723

PM7_Electronic_Energy_ev -51276.65748

PM7_Dipole_Debye 3.53241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.928

PM7_LUMO_Energy_ev -3.342

PM7_COSMO_Area_square_ang 472.88

PM7_COSMO_Volue_cubic_ang 590.97

PM7_Electron_Affinity_ev 3.342

PM7_Ionization_Energy_ev 11.928

PM7_Energy_Gap_ev 8.586

PM7_Global_Hardness_ev 4.293

PM7_Global_Softness_ev 0.23293733985557885

PM7_Chemical_Potential_ev -7.635

PM7_Electronigativity_ev 7.635

PM7_Back_Donation_Energy_ev -1.07325

PM7_Electrophilicity_ev 6.789334381551362

OPENEYE_Name [(1~{R})-1-benzhydryl-2-[(2~{S})-2-[(2,5-dichlorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)C(c2ccccc2)C(C(=O)N3CCCC3C(=O)NCc4cc(ccc4Cl)Cl)[NH3+]

Canonical_SMILES Clc1ccc(c(c1)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C(c1ccccc1)c1ccccc1)[NH3+])Cl

InChI 1/C27H27Cl2N3O2/c28-21-13-14-22(29)20(16-21)17-31-26(33)23-12-7-15-32(23)27(34)25(30)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,16,23-25H,7,12,15,17,30H2,(H,31,33)/p+1/fC27H28Cl2N3O2/h30-31H/q+1

InChI_3D 1S/C27H27Cl2N3O2/c28-21-13-14-22(29)20(16-21)17-31-26(33)23-12-7-15-32(23)27(34)25(30)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,16,23-25H,7,12,15,17,30H2,(H,31,33)/p+1/t23-,25+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,21,7,8,9,10,22,11,12,23,13,25,14,15,16,17,18,24,26,27,19,20,33,34,29,30,28,31,32/E:(1,2)(3,4,5,6)(8,9,10,11)(18,19)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s13;s11d13;s12d16;;;;s21;s21;s19s22;s16;s14s15;s20s26;s20s23s24;s27;s19s25;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s27;s29;s29;s30;s29;/rC:2.0052,7.9175,0;-3.1295,6.5333,0;1.0052,7.9189,0;2.5091,7.0537,0;-3.1308,5.5333,0;-2.2656,7.0371,0;.5039,7.0476,0;2.0078,6.1824,0;-2.2595,5.032,0;-1.3943,6.5359,0;4.8208,-1.65,0;3.8157,-1.6519,0;4.8176,.085,0;1.0027,6.1749,0;-1.3869,5.5307,0;3.8124,.0831,0;5.3167,-.7815,0;3.3063,-.7853,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.3133,.9497,0;.13,4.6581,0;-.3687,3.7913,0;.5008,1.5426,0;-.8673,2.9245,0;2.8142,1.8162,0;1.3151,2.6838,0;1.3634,3.7939,0;6.3167,-.7797,0;2.3063,-.7872,0;2.2546,8.3509,0;-3.5629,6.7826,0;.7552,8.3519,0;3.0091,7.0552,0;-3.5638,5.2832,0;-2.2671,7.5371,0;.0039,7.0483,0;2.2597,5.7505,0;-2.2602,4.532,0;-.9624,6.7878,0;5.0723,-2.0822,0;3.5677,-2.0861,0;5.0674,.5181,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;2.88,.7001,0;3.7466,1.1992,0;.5634,4.4087,0;-.8021,4.0406,0;-.4339,2.6751,0;-1.3007,3.1738,0;3.0647,2.249,0;-1.1167,2.4911,0;

Duplicates CHEMBL103581_p7;CHEMBL108183_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103581_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103581_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103581_p7.sdf

Formula	C₂₇H₂₈Cl₂N₃O₂
MW	497.44
InChIKey	VTUWWZYFAXSACB-OCLZNURTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.11
logP	4.372
PSA	77.05
MR	140.722
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.21471
PM7_Total_Energy_ev	-5371.2723
PM7_Electronic_Energy_ev	-51276.65748
PM7_Dipole_Debye	3.53241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.928
PM7_LUMO_Energy_ev	-3.342
PM7_COSMO_Area_square_ang	472.88
PM7_COSMO_Volue_cubic_ang	590.97
PM7_Electron_Affinity_ev	3.342
PM7_Ionization_Energy_ev	11.928
PM7_Energy_Gap_ev	8.586
PM7_Global_Hardness_ev	4.293
PM7_Global_Softness_ev	0.23293733985557885
PM7_Chemical_Potential_ev	-7.635
PM7_Electronigativity_ev	7.635
PM7_Back_Donation_Energy_ev	-1.07325
PM7_Electrophilicity_ev	6.789334381551362
OPENEYE_Name	[(1~{R})-1-benzhydryl-2-[(2~{S})-2-[(2,5-dichlorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)C(C(=O)N3CCCC3C(=O)NCc4cc(ccc4Cl)Cl)[NH3+]
Canonical_SMILES	Clc1ccc(c(c1)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C(c1ccccc1)c1ccccc1)[NH3+])Cl
InChI	1/C27H27Cl2N3O2/c28-21-13-14-22(29)20(16-21)17-31-26(33)23-12-7-15-32(23)27(34)25(30)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,16,23-25H,7,12,15,17,30H2,(H,31,33)/p+1/fC27H28Cl2N3O2/h30-31H/q+1
InChI_3D	1S/C27H27Cl2N3O2/c28-21-13-14-22(29)20(16-21)17-31-26(33)23-12-7-15-32(23)27(34)25(30)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,16,23-25H,7,12,15,17,30H2,(H,31,33)/p+1/t23-,25+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,21,7,8,9,10,22,11,12,23,13,25,14,15,16,17,18,24,26,27,19,20,33,34,29,30,28,31,32/E:(1,2)(3,4,5,6)(8,9,10,11)(18,19)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s13;s11d13;s12d16;;;;s21;s21;s19s22;s16;s14s15;s20s26;s20s23s24;s27;s19s25;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s27;s29;s29;s30;s29;/rC:2.0052,7.9175,0;-3.1295,6.5333,0;1.0052,7.9189,0;2.5091,7.0537,0;-3.1308,5.5333,0;-2.2656,7.0371,0;.5039,7.0476,0;2.0078,6.1824,0;-2.2595,5.032,0;-1.3943,6.5359,0;4.8208,-1.65,0;3.8157,-1.6519,0;4.8176,.085,0;1.0027,6.1749,0;-1.3869,5.5307,0;3.8124,.0831,0;5.3167,-.7815,0;3.3063,-.7853,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.3133,.9497,0;.13,4.6581,0;-.3687,3.7913,0;.5008,1.5426,0;-.8673,2.9245,0;2.8142,1.8162,0;1.3151,2.6838,0;1.3634,3.7939,0;6.3167,-.7797,0;2.3063,-.7872,0;2.2546,8.3509,0;-3.5629,6.7826,0;.7552,8.3519,0;3.0091,7.0552,0;-3.5638,5.2832,0;-2.2671,7.5371,0;.0039,7.0483,0;2.2597,5.7505,0;-2.2602,4.532,0;-.9624,6.7878,0;5.0723,-2.0822,0;3.5677,-2.0861,0;5.0674,.5181,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;2.88,.7001,0;3.7466,1.1992,0;.5634,4.4087,0;-.8021,4.0406,0;-.4339,2.6751,0;-1.3007,3.1738,0;3.0647,2.249,0;-1.1167,2.4911,0;
Duplicates	CHEMBL103581_p7;CHEMBL108183_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103581_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103581_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103581_p7.sdf