CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108527_p7 (9125)

Formula C₂₇H₂₈Cl₂N₃O

MW 481.44

InChIKey CVHDGXBLAOQADH-KDTXPGAWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.75

logP 6.1147

PSA 36.78

MR 144.263

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.08017

PM7_Total_Energy_ev -5075.46145

PM7_Electronic_Energy_ev -48202.88712

PM7_Dipole_Debye 11.91075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.199

PM7_LUMO_Energy_ev -3.231

PM7_COSMO_Area_square_ang 460.66

PM7_COSMO_Volue_cubic_ang 571.59

PM7_Electron_Affinity_ev 3.231

PM7_Ionization_Energy_ev 11.199

PM7_Energy_Gap_ev 7.968

PM7_Global_Hardness_ev 3.984

PM7_Global_Softness_ev 0.25100401606425704

PM7_Chemical_Potential_ev -7.215

PM7_Electronigativity_ev 7.215

PM7_Back_Donation_Energy_ev -0.996

PM7_Electrophilicity_ev 6.533160768072289

OPENEYE_Name ~{N}-[3-[4-(2,3-dichlorophenyl)piperazin-1-ium-1-yl]propyl]-9~{H}-fluorene-1-carboxamide

SMILES c1ccc2c(c1)-c3cccc(c3C2)C(=O)NCCC[NH+]4CCN(CC4)c5cccc(c5Cl)Cl

Canonical_SMILES O=C(c1cccc2c1Cc1c2cccc1)NCCC[NH+]1CCN(CC1)c1cccc(c1Cl)Cl

InChI 1/C27H27Cl2N3O/c28-24-10-4-11-25(26(24)29)32-16-14-31(15-17-32)13-5-12-30-27(33)22-9-3-8-21-20-7-2-1-6-19(20)18-23(21)22/h1-4,6-11H,5,12-18H2,(H,30,33)/p+1/fC27H28Cl2N3O/h30-31H/q+1

InChI_3D 1S/C27H27Cl2N3O/c28-24-10-4-11-25(26(24)29)32-16-14-31(15-17-32)13-5-12-30-27(33)22-9-3-8-21-20-7-2-1-6-19(20)18-23(21)22/h1-4,6-11H,5,12-18H2,(H,30,33)/p+1

AuxInfo 1/1/N:2,1,3,4,25,8,5,6,7,10,9,27,26,23,24,21,22,20,14,11,12,13,15,17,16,18,19,32,33,30,29,28,31/E:(14,15)(16,17)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s3;s2;d4;s4;d5;s6s11;d7;d8s11;d12s13;s9;d10;d16s17;s13;s14s15;;;s21;s22;;s25;s25;s16s21s22;s23s24s26;s19s27;d19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;s29;/rC:-3.1923,10.0004,0;-2.2148,9.7605,0;-5.4723,6.3353,0;-.0047,-2.9977,0;-3.8917,9.2738,0;-5.1242,7.2853,0;-4.8211,5.5599,0;-1.9368,8.794,0;-.0046,-1.9976,0;.8585,-3.5027,0;-3.6068,8.3114,0;-4.1326,7.4607,0;-3.8216,5.7347,0;-2.6294,8.0715,0;-3.4812,6.6854,0;.8674,-1.4976,0;1.7305,-3.0027,0;1.7394,-1.9976,0;-3.1773,4.9699,0;-2.5478,7.0713,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.9043,3.6158,0;-.2601,2.851,0;-1.5486,4.3806,0;.8674,-.4976,0;.8674,1.5126,0;-2.1928,5.1454,0;-3.5175,4.0295,0;2.5935,-3.5078,0;2.6069,-1.5002,0;-3.3314,10.4807,0;-1.8683,10.121,0;-5.9648,6.2489,0;-.4384,-3.2464,0;-4.3774,9.3922,0;-5.4453,7.6686,0;-4.9923,5.0902,0;-1.4513,8.6741,0;-.4372,-1.747,0;.8563,-4.0027,0;-2.0563,7.1632,0;-2.4056,6.5919,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;-1.931,4.0585,0;-1.1662,4.7027,0;-2.0227,5.6156,0;1.1895,1.895,0;

Duplicates CHEMBL108527_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108527_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108527_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108527_p7.sdf

Formula	C₂₇H₂₈Cl₂N₃O
MW	481.44
InChIKey	CVHDGXBLAOQADH-KDTXPGAWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.75
logP	6.1147
PSA	36.78
MR	144.263
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.08017
PM7_Total_Energy_ev	-5075.46145
PM7_Electronic_Energy_ev	-48202.88712
PM7_Dipole_Debye	11.91075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.199
PM7_LUMO_Energy_ev	-3.231
PM7_COSMO_Area_square_ang	460.66
PM7_COSMO_Volue_cubic_ang	571.59
PM7_Electron_Affinity_ev	3.231
PM7_Ionization_Energy_ev	11.199
PM7_Energy_Gap_ev	7.968
PM7_Global_Hardness_ev	3.984
PM7_Global_Softness_ev	0.25100401606425704
PM7_Chemical_Potential_ev	-7.215
PM7_Electronigativity_ev	7.215
PM7_Back_Donation_Energy_ev	-0.996
PM7_Electrophilicity_ev	6.533160768072289
OPENEYE_Name	~{N}-[3-[4-(2,3-dichlorophenyl)piperazin-1-ium-1-yl]propyl]-9~{H}-fluorene-1-carboxamide
SMILES	c1ccc2c(c1)-c3cccc(c3C2)C(=O)NCCC[NH+]4CCN(CC4)c5cccc(c5Cl)Cl
Canonical_SMILES	O=C(c1cccc2c1Cc1c2cccc1)NCCC[NH+]1CCN(CC1)c1cccc(c1Cl)Cl
InChI	1/C27H27Cl2N3O/c28-24-10-4-11-25(26(24)29)32-16-14-31(15-17-32)13-5-12-30-27(33)22-9-3-8-21-20-7-2-1-6-19(20)18-23(21)22/h1-4,6-11H,5,12-18H2,(H,30,33)/p+1/fC27H28Cl2N3O/h30-31H/q+1
InChI_3D	1S/C27H27Cl2N3O/c28-24-10-4-11-25(26(24)29)32-16-14-31(15-17-32)13-5-12-30-27(33)22-9-3-8-21-20-7-2-1-6-19(20)18-23(21)22/h1-4,6-11H,5,12-18H2,(H,30,33)/p+1
AuxInfo	1/1/N:2,1,3,4,25,8,5,6,7,10,9,27,26,23,24,21,22,20,14,11,12,13,15,17,16,18,19,32,33,30,29,28,31/E:(14,15)(16,17)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s3;s2;d4;s4;d5;s6s11;d7;d8s11;d12s13;s9;d10;d16s17;s13;s14s15;;;s21;s22;;s25;s25;s16s21s22;s23s24s26;s19s27;d19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;s29;/rC:-3.1923,10.0004,0;-2.2148,9.7605,0;-5.4723,6.3353,0;-.0047,-2.9977,0;-3.8917,9.2738,0;-5.1242,7.2853,0;-4.8211,5.5599,0;-1.9368,8.794,0;-.0046,-1.9976,0;.8585,-3.5027,0;-3.6068,8.3114,0;-4.1326,7.4607,0;-3.8216,5.7347,0;-2.6294,8.0715,0;-3.4812,6.6854,0;.8674,-1.4976,0;1.7305,-3.0027,0;1.7394,-1.9976,0;-3.1773,4.9699,0;-2.5478,7.0713,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.9043,3.6158,0;-.2601,2.851,0;-1.5486,4.3806,0;.8674,-.4976,0;.8674,1.5126,0;-2.1928,5.1454,0;-3.5175,4.0295,0;2.5935,-3.5078,0;2.6069,-1.5002,0;-3.3314,10.4807,0;-1.8683,10.121,0;-5.9648,6.2489,0;-.4384,-3.2464,0;-4.3774,9.3922,0;-5.4453,7.6686,0;-4.9923,5.0902,0;-1.4513,8.6741,0;-.4372,-1.747,0;.8563,-4.0027,0;-2.0563,7.1632,0;-2.4056,6.5919,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;-1.931,4.0585,0;-1.1662,4.7027,0;-2.0227,5.6156,0;1.1895,1.895,0;
Duplicates	CHEMBL108527_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108527_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108527_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108527_p7.sdf