CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110411_p7 (11257)

Formula C₂₈H₃₀Cl₂N₃O

MW 495.47

InChIKey VCYJYQQXTOICSB-AJKRCECWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 5

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 6.25

logP 6.5048

PSA 36.78

MR 149.07

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.72787

PM7_Total_Energy_ev -5225.40785

PM7_Electronic_Energy_ev -49244.44371

PM7_Dipole_Debye 16.06163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.877

PM7_LUMO_Energy_ev -3.341

PM7_COSMO_Area_square_ang 480.48

PM7_COSMO_Volue_cubic_ang 594.39

PM7_Electron_Affinity_ev 3.341

PM7_Ionization_Energy_ev 10.877

PM7_Energy_Gap_ev 7.536

PM7_Global_Hardness_ev 3.768

PM7_Global_Softness_ev 0.2653927813163482

PM7_Chemical_Potential_ev -7.109

PM7_Electronigativity_ev 7.109

PM7_Back_Donation_Energy_ev -0.942

PM7_Electrophilicity_ev 6.706194400212314

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

SMILES c1ccc2c(c1)-c3cc(ccc3C2)C(=O)NCCCC[NH+]4CCN(CC4)c5cccc(c5Cl)Cl

Canonical_SMILES O=C(c1ccc2c(c1)c1ccccc1C2)NCCCC[NH+]1CCN(CC1)c1cccc(c1Cl)Cl

InChI 1/C28H29Cl2N3O/c29-25-8-5-9-26(27(25)30)33-16-14-32(15-17-33)13-4-3-12-31-28(34)22-11-10-21-18-20-6-1-2-7-23(20)24(21)19-22/h1-2,5-11,19H,3-4,12-18H2,(H,31,34)/p+1/fC28H30Cl2N3O/h31-32H/q+1

InChI_3D 1S/C28H29Cl2N3O/c29-25-8-5-9-26(27(25)30)33-16-14-32(15-17-33)13-4-3-12-31-28(34)22-11-10-21-18-20-6-1-2-7-23(20)24(21)19-22/h1-2,5-11,19H,3-4,12-18H2,(H,31,34)/p+1

AuxInfo 1/1/N:2,1,26,25,3,6,4,9,8,7,5,28,27,23,24,21,22,20,10,14,15,13,11,12,17,16,18,19,33,34,31,30,29,32/E:(14,15)(16,17)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2;d5;d3;s3;;d4;s10s11;s5d10;d6s11;s7d12;s8;d9;d16s17;s13;s14s15;;;s21;s22;;s25;s25;s26;s16s21s22;s23s24s27;s19s28;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;s28;s28;s31;s30;/rC:-8.7804,6.6296,0;-9.064,7.5953,0;-.0047,-2.9977,0;-7.8007,6.3899,0;-4.1226,7.4521,0;-8.368,8.3212,0;-4.7759,8.2285,0;-.0046,-1.9976,0;.8585,-3.5027,0;-5.4622,6.3232,0;-7.1117,7.1197,0;-6.112,7.0924,0;-4.4658,6.4995,0;-7.3953,8.0854,0;-5.7689,8.0452,0;.8674,-1.4976,0;1.7305,-3.0027,0;1.7394,-1.9976,0;-3.8216,5.7347,0;-6.5715,8.6584,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.9043,3.6158,0;-1.5486,4.3806,0;-.2601,2.851,0;-2.1928,5.1454,0;.8674,-.4976,0;.8674,1.5126,0;-2.8371,5.9102,0;-4.1618,4.7943,0;2.5935,-3.5078,0;2.6069,-1.5002,0;-9.1257,6.268,0;-9.5498,7.7138,0;-.4384,-3.2464,0;-7.6591,5.9104,0;-3.6304,7.5401,0;-8.5082,8.8012,0;-4.6071,8.6992,0;-.4372,-1.747,0;.8563,-4.0027,0;-5.6323,5.853,0;-6.8979,9.0372,0;-6.2285,9.0222,0;-.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;-.5219,3.9379,0;-1.2867,3.2937,0;-1.931,4.0585,0;-1.1662,4.7027,0;.1223,3.1731,0;-.6425,2.5289,0;-2.5752,4.8233,0;-1.8104,5.4676,0;-2.667,6.3804,0;1.1895,1.895,0;

Duplicates CHEMBL110411_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110411_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110411_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110411_p7.sdf

Formula	C₂₈H₃₀Cl₂N₃O
MW	495.47
InChIKey	VCYJYQQXTOICSB-AJKRCECWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	5
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	6.25
logP	6.5048
PSA	36.78
MR	149.07
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.72787
PM7_Total_Energy_ev	-5225.40785
PM7_Electronic_Energy_ev	-49244.44371
PM7_Dipole_Debye	16.06163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.877
PM7_LUMO_Energy_ev	-3.341
PM7_COSMO_Area_square_ang	480.48
PM7_COSMO_Volue_cubic_ang	594.39
PM7_Electron_Affinity_ev	3.341
PM7_Ionization_Energy_ev	10.877
PM7_Energy_Gap_ev	7.536
PM7_Global_Hardness_ev	3.768
PM7_Global_Softness_ev	0.2653927813163482
PM7_Chemical_Potential_ev	-7.109
PM7_Electronigativity_ev	7.109
PM7_Back_Donation_Energy_ev	-0.942
PM7_Electrophilicity_ev	6.706194400212314
OPENEYE_Name	~{N}-[4-[4-(2,3-dichlorophenyl)piperazin-1-ium-1-yl]butyl]-9~{H}-fluorene-3-carboxamide
SMILES	c1ccc2c(c1)-c3cc(ccc3C2)C(=O)NCCCC[NH+]4CCN(CC4)c5cccc(c5Cl)Cl
Canonical_SMILES	O=C(c1ccc2c(c1)c1ccccc1C2)NCCCC[NH+]1CCN(CC1)c1cccc(c1Cl)Cl
InChI	1/C28H29Cl2N3O/c29-25-8-5-9-26(27(25)30)33-16-14-32(15-17-33)13-4-3-12-31-28(34)22-11-10-21-18-20-6-1-2-7-23(20)24(21)19-22/h1-2,5-11,19H,3-4,12-18H2,(H,31,34)/p+1/fC28H30Cl2N3O/h31-32H/q+1
InChI_3D	1S/C28H29Cl2N3O/c29-25-8-5-9-26(27(25)30)33-16-14-32(15-17-33)13-4-3-12-31-28(34)22-11-10-21-18-20-6-1-2-7-23(20)24(21)19-22/h1-2,5-11,19H,3-4,12-18H2,(H,31,34)/p+1
AuxInfo	1/1/N:2,1,26,25,3,6,4,9,8,7,5,28,27,23,24,21,22,20,10,14,15,13,11,12,17,16,18,19,33,34,31,30,29,32/E:(14,15)(16,17)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2;d5;d3;s3;;d4;s10s11;s5d10;d6s11;s7d12;s8;d9;d16s17;s13;s14s15;;;s21;s22;;s25;s25;s26;s16s21s22;s23s24s27;s19s28;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;s28;s28;s31;s30;/rC:-8.7804,6.6296,0;-9.064,7.5953,0;-.0047,-2.9977,0;-7.8007,6.3899,0;-4.1226,7.4521,0;-8.368,8.3212,0;-4.7759,8.2285,0;-.0046,-1.9976,0;.8585,-3.5027,0;-5.4622,6.3232,0;-7.1117,7.1197,0;-6.112,7.0924,0;-4.4658,6.4995,0;-7.3953,8.0854,0;-5.7689,8.0452,0;.8674,-1.4976,0;1.7305,-3.0027,0;1.7394,-1.9976,0;-3.8216,5.7347,0;-6.5715,8.6584,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.9043,3.6158,0;-1.5486,4.3806,0;-.2601,2.851,0;-2.1928,5.1454,0;.8674,-.4976,0;.8674,1.5126,0;-2.8371,5.9102,0;-4.1618,4.7943,0;2.5935,-3.5078,0;2.6069,-1.5002,0;-9.1257,6.268,0;-9.5498,7.7138,0;-.4384,-3.2464,0;-7.6591,5.9104,0;-3.6304,7.5401,0;-8.5082,8.8012,0;-4.6071,8.6992,0;-.4372,-1.747,0;.8563,-4.0027,0;-5.6323,5.853,0;-6.8979,9.0372,0;-6.2285,9.0222,0;-.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;-.5219,3.9379,0;-1.2867,3.2937,0;-1.931,4.0585,0;-1.1662,4.7027,0;.1223,3.1731,0;-.6425,2.5289,0;-2.5752,4.8233,0;-1.8104,5.4676,0;-2.667,6.3804,0;1.1895,1.895,0;
Duplicates	CHEMBL110411_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110411_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110411_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110411_p7.sdf