CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100447 (464)

Formula C₂₉H₂₆Cl₂N₂O₂

MW 505.44

InChIKey UJKDXGDSNOCPJP-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.88

logP 7.7032

PSA 49.41

MR 146.38

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.39384

PM7_Total_Energy_ev -5409.6902

PM7_Electronic_Energy_ev -50051.02446

PM7_Dipole_Debye 7.23806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -1.089

PM7_COSMO_Area_square_ang 474.88

PM7_COSMO_Volue_cubic_ang 589.38

PM7_Electron_Affinity_ev 1.089

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 7.733

PM7_Global_Hardness_ev 3.8665

PM7_Global_Softness_ev 0.258631837579206

PM7_Chemical_Potential_ev -4.9555

PM7_Electronigativity_ev 4.9555

PM7_Back_Donation_Energy_ev -0.966625

PM7_Electrophilicity_ev 3.175608463726885

OPENEYE_Name 2,6-dichloro-~{N}-[4-[(4~{R})-spiro[3,5-dihydro-2~{H}-1-benzazepine-4,3'-cyclohexene]-1-carbonyl]phenyl]benzamide

SMILES c1ccc2c(c1)CC3(C=CCCC3)CCN2C(=O)c4ccc(cc4)NC(=O)c5c(cccc5Cl)Cl

Canonical_SMILES O=C(N1CC[C@]2(Cc3c1cccc3)CCCC=C2)c1ccc(cc1)NC(=O)c1c(Cl)cccc1Cl

InChI 1/C29H26Cl2N2O2/c30-23-8-6-9-24(31)26(23)27(34)32-22-13-11-20(12-14-22)28(35)33-18-17-29(15-4-1-5-16-29)19-21-7-2-3-10-25(21)33/h2-4,6-15H,1,5,16-19H2,(H,32,34)/f/h32H

InChI_3D 1S/C29H26Cl2N2O2/c30-23-8-6-9-24(31)26(23)27(34)32-22-13-11-20(12-14-22)28(35)33-18-17-29(15-4-1-5-16-29)19-21-7-2-3-10-25(21)33/h2-4,6-15H,1,5,16-19H2,(H,32,34)/t29-/m1/s1

AuxInfo 1/1/N:24,1,2,19,25,3,6,10,11,7,4,5,8,9,20,26,27,28,23,12,14,16,17,18,15,13,22,21,29,34,35,31,30,33,32/E:(8,9)(11,12)(13,14)(23,24)(30,31)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;d4;s5;d3;s3;s4d5;;d6;d7s14;s8d9;s10d13;d11s13;;d19;s12;s13;s14;s19;s24;s25;;s27;s20s23s26s27;s15s21s28;s16s22;d21;d22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;/rC:8.6857,7.3833,0;8.4603,6.409,0;-.8675,.4975,0;4.3494,3.4976,0;3.4863,5.0027,0;7.9546,8.0656,0;7.5038,6.1171,0;3.4774,2.9976,0;2.6143,4.5027,0;;-.8675,1.5027,0;4.3495,4.4976,0;.8675,1.5027,0;6.9982,7.7737,0;6.7728,6.7994,0;2.6054,3.4976,0;.8675,.4975,0;0,2.0104,0;5.5115,10.2871,0;5.9428,9.3848,0;5.8676,5.3682,0;1.735,2.0001,0;6.377,8.5573,0;4.5145,10.3648,0;3.9488,9.5402,0;4.38,8.6379,0;4.7512,7.7803,0;4.9708,6.8047,0;5.377,8.5603,0;5.8705,6.3682,0;1.7379,3.0001,0;6.7321,4.8656,0;2.5995,1.4976,0;1.7328,-.0038,0;0,3.0104,0;9.1639,7.5292,0;8.8258,6.0678,0;-1.3001,.2469,0;4.782,3.247,0;3.4885,5.5027,0;8.0673,8.5527,0;7.3911,5.6299,0;3.4774,2.4976,0;2.1828,4.7552,0;0,-.5,0;-1.3012,1.7514,0;5.7944,10.6994,0;6.4412,9.346,0;6.8281,8.7729,0;6.2672,9.0451,0;4.6394,10.8489,0;4.0594,10.5717,0;3.5919,9.8904,0;3.542,9.2495,0;3.8983,8.5039,0;4.4283,8.1403,0;4.4406,8.1721,0;4.3001,7.5647,0;4.4708,6.8062,0;4.8581,6.3176,0;1.3057,3.2514,0;

Duplicates CHEMBL100447

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100447.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100447.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100447.sdf

Formula	C₂₉H₂₆Cl₂N₂O₂
MW	505.44
InChIKey	UJKDXGDSNOCPJP-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.88
logP	7.7032
PSA	49.41
MR	146.38
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.39384
PM7_Total_Energy_ev	-5409.6902
PM7_Electronic_Energy_ev	-50051.02446
PM7_Dipole_Debye	7.23806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-1.089
PM7_COSMO_Area_square_ang	474.88
PM7_COSMO_Volue_cubic_ang	589.38
PM7_Electron_Affinity_ev	1.089
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	7.733
PM7_Global_Hardness_ev	3.8665
PM7_Global_Softness_ev	0.258631837579206
PM7_Chemical_Potential_ev	-4.9555
PM7_Electronigativity_ev	4.9555
PM7_Back_Donation_Energy_ev	-0.966625
PM7_Electrophilicity_ev	3.175608463726885
OPENEYE_Name	2,6-dichloro-~{N}-[4-[(4~{R})-spiro[3,5-dihydro-2~{H}-1-benzazepine-4,3'-cyclohexene]-1-carbonyl]phenyl]benzamide
SMILES	c1ccc2c(c1)CC3(C=CCCC3)CCN2C(=O)c4ccc(cc4)NC(=O)c5c(cccc5Cl)Cl
Canonical_SMILES	O=C(N1CC[C@]2(Cc3c1cccc3)CCCC=C2)c1ccc(cc1)NC(=O)c1c(Cl)cccc1Cl
InChI	1/C29H26Cl2N2O2/c30-23-8-6-9-24(31)26(23)27(34)32-22-13-11-20(12-14-22)28(35)33-18-17-29(15-4-1-5-16-29)19-21-7-2-3-10-25(21)33/h2-4,6-15H,1,5,16-19H2,(H,32,34)/f/h32H
InChI_3D	1S/C29H26Cl2N2O2/c30-23-8-6-9-24(31)26(23)27(34)32-22-13-11-20(12-14-22)28(35)33-18-17-29(15-4-1-5-16-29)19-21-7-2-3-10-25(21)33/h2-4,6-15H,1,5,16-19H2,(H,32,34)/t29-/m1/s1
AuxInfo	1/1/N:24,1,2,19,25,3,6,10,11,7,4,5,8,9,20,26,27,28,23,12,14,16,17,18,15,13,22,21,29,34,35,31,30,33,32/E:(8,9)(11,12)(13,14)(23,24)(30,31)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;d4;s5;d3;s3;s4d5;;d6;d7s14;s8d9;s10d13;d11s13;;d19;s12;s13;s14;s19;s24;s25;;s27;s20s23s26s27;s15s21s28;s16s22;d21;d22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;/rC:8.6857,7.3833,0;8.4603,6.409,0;-.8675,.4975,0;4.3494,3.4976,0;3.4863,5.0027,0;7.9546,8.0656,0;7.5038,6.1171,0;3.4774,2.9976,0;2.6143,4.5027,0;;-.8675,1.5027,0;4.3495,4.4976,0;.8675,1.5027,0;6.9982,7.7737,0;6.7728,6.7994,0;2.6054,3.4976,0;.8675,.4975,0;0,2.0104,0;5.5115,10.2871,0;5.9428,9.3848,0;5.8676,5.3682,0;1.735,2.0001,0;6.377,8.5573,0;4.5145,10.3648,0;3.9488,9.5402,0;4.38,8.6379,0;4.7512,7.7803,0;4.9708,6.8047,0;5.377,8.5603,0;5.8705,6.3682,0;1.7379,3.0001,0;6.7321,4.8656,0;2.5995,1.4976,0;1.7328,-.0038,0;0,3.0104,0;9.1639,7.5292,0;8.8258,6.0678,0;-1.3001,.2469,0;4.782,3.247,0;3.4885,5.5027,0;8.0673,8.5527,0;7.3911,5.6299,0;3.4774,2.4976,0;2.1828,4.7552,0;0,-.5,0;-1.3012,1.7514,0;5.7944,10.6994,0;6.4412,9.346,0;6.8281,8.7729,0;6.2672,9.0451,0;4.6394,10.8489,0;4.0594,10.5717,0;3.5919,9.8904,0;3.542,9.2495,0;3.8983,8.5039,0;4.4283,8.1403,0;4.4406,8.1721,0;4.3001,7.5647,0;4.4708,6.8062,0;4.8581,6.3176,0;1.3057,3.2514,0;
Duplicates	CHEMBL100447
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100447.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100447.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100447.sdf