CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110411_p0 (11256)

Formula C₂₈H₂₉Cl₂N₃O

MW 494.46

InChIKey VCYJYQQXTOICSB-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.25

logP 6.2906

PSA 35.58

MR 148.107

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.05513

PM7_Total_Energy_ev -5217.84249

PM7_Electronic_Energy_ev -47085.52564

PM7_Dipole_Debye 4.67489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.566

PM7_LUMO_Energy_ev -0.667

PM7_COSMO_Area_square_ang 506.36

PM7_COSMO_Volue_cubic_ang 588.32

PM7_Electron_Affinity_ev 0.667

PM7_Ionization_Energy_ev 8.566

PM7_Energy_Gap_ev 7.899

PM7_Global_Hardness_ev 3.9495

PM7_Global_Softness_ev 0.253196607165464

PM7_Chemical_Potential_ev -4.6165

PM7_Electronigativity_ev 4.6165

PM7_Back_Donation_Energy_ev -0.987375

PM7_Electrophilicity_ev 2.698072192682618

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

SMILES c1ccc2c(c1)-c3cc(ccc3C2)C(=O)NCCCCN4CCN(CC4)c5cccc(c5Cl)Cl

Canonical_SMILES O=C(c1ccc2c(c1)c1ccccc1C2)NCCCCN1CCN(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)/f/h31H

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)

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:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.2146,10.8918,0;-2.8094,11.8131,0;-.0047,-2.9977,0;-2.6197,10.0773,0;.8776,8.5201,0;-1.8093,11.9199,0;.8782,9.5347,0;-.0046,-1.9976,0;.8585,-3.5027,0;-.8742,8.5197,0;-1.6226,10.1915,0;-.8756,9.5267,0;.0014,8.0126,0;-1.2174,11.1129,0;.0006,10.0343,0;.8674,-1.4976,0;1.7305,-3.0027,0;1.7394,-1.9976,0;.0014,7.0126,0;-.2181,11.0203,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,3.5126,0;.8674,4.5126,0;.8674,2.5126,0;.8674,5.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,6.5126,0;-.8647,6.5126,0;2.5935,-3.5078,0;2.6069,-1.5002,0;-3.7117,10.8377,0;-3.1045,12.2167,0;-.4384,-3.2464,0;-2.8204,9.6194,0;1.3107,8.2702,0;-1.6074,12.3773,0;1.3105,9.7859,0;-.4372,-1.747,0;.8563,-4.0027,0;-1.3072,8.2697,0;-.2237,11.5203,0;.2786,11.0776,0;-.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;1.3674,3.5126,0;.3674,3.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,5.5126,0;1.3674,5.5126,0;1.3004,6.7626,0;

Duplicates CHEMBL110411_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110411_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110411_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110411_p0.sdf

Formula	C₂₈H₂₉Cl₂N₃O
MW	494.46
InChIKey	VCYJYQQXTOICSB-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.25
logP	6.2906
PSA	35.58
MR	148.107
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.05513
PM7_Total_Energy_ev	-5217.84249
PM7_Electronic_Energy_ev	-47085.52564
PM7_Dipole_Debye	4.67489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.566
PM7_LUMO_Energy_ev	-0.667
PM7_COSMO_Area_square_ang	506.36
PM7_COSMO_Volue_cubic_ang	588.32
PM7_Electron_Affinity_ev	0.667
PM7_Ionization_Energy_ev	8.566
PM7_Energy_Gap_ev	7.899
PM7_Global_Hardness_ev	3.9495
PM7_Global_Softness_ev	0.253196607165464
PM7_Chemical_Potential_ev	-4.6165
PM7_Electronigativity_ev	4.6165
PM7_Back_Donation_Energy_ev	-0.987375
PM7_Electrophilicity_ev	2.698072192682618
OPENEYE_Name	~{N}-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-9~{H}-fluorene-3-carboxamide
SMILES	c1ccc2c(c1)-c3cc(ccc3C2)C(=O)NCCCCN4CCN(CC4)c5cccc(c5Cl)Cl
Canonical_SMILES	O=C(c1ccc2c(c1)c1ccccc1C2)NCCCCN1CCN(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)/f/h31H
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)
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:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.2146,10.8918,0;-2.8094,11.8131,0;-.0047,-2.9977,0;-2.6197,10.0773,0;.8776,8.5201,0;-1.8093,11.9199,0;.8782,9.5347,0;-.0046,-1.9976,0;.8585,-3.5027,0;-.8742,8.5197,0;-1.6226,10.1915,0;-.8756,9.5267,0;.0014,8.0126,0;-1.2174,11.1129,0;.0006,10.0343,0;.8674,-1.4976,0;1.7305,-3.0027,0;1.7394,-1.9976,0;.0014,7.0126,0;-.2181,11.0203,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,3.5126,0;.8674,4.5126,0;.8674,2.5126,0;.8674,5.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,6.5126,0;-.8647,6.5126,0;2.5935,-3.5078,0;2.6069,-1.5002,0;-3.7117,10.8377,0;-3.1045,12.2167,0;-.4384,-3.2464,0;-2.8204,9.6194,0;1.3107,8.2702,0;-1.6074,12.3773,0;1.3105,9.7859,0;-.4372,-1.747,0;.8563,-4.0027,0;-1.3072,8.2697,0;-.2237,11.5203,0;.2786,11.0776,0;-.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;1.3674,3.5126,0;.3674,3.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,5.5126,0;1.3674,5.5126,0;1.3004,6.7626,0;
Duplicates	CHEMBL110411_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110411_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110411_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110411_p0.sdf