CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198217 (2541139)

Formula C₂₃H₂₆Cl₂N₂O

MW 417.38

InChIKey PPDRCWFUUHMIBX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.74

logP 5.8956

PSA 25.24

MR 115.968

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.07476

PM7_Total_Energy_ev -4377.96894

PM7_Electronic_Energy_ev -38907.06537

PM7_Dipole_Debye 2.02397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.857

PM7_LUMO_Energy_ev -0.546

PM7_COSMO_Area_square_ang 396.51

PM7_COSMO_Volue_cubic_ang 489.5

PM7_Electron_Affinity_ev 0.546

PM7_Ionization_Energy_ev 8.857

PM7_Energy_Gap_ev 8.311

PM7_Global_Hardness_ev 4.1555

PM7_Global_Softness_ev 0.24064492840813378

PM7_Chemical_Potential_ev -4.7015

PM7_Electronigativity_ev 4.7015

PM7_Back_Donation_Energy_ev -1.038875

PM7_Electrophilicity_ev 2.6596200517386595

OPENEYE_Name ~{N}-(2-adamantyl)-4-(2,4-dichlorophenyl)-~{N},1-dimethyl-pyrrole-2-carboxamide

SMILES c1cc(cc(c1c2cc(n(c2)C)C(=O)N(C3C4CC5CC(C4)CC3C5)C)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)c1cn(c(c1)C(=O)N([C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3)C)C

InChI 1/C23H26Cl2N2O/c1-26-12-17(19-4-3-18(24)11-20(19)25)10-21(26)23(28)27(2)22-15-6-13-5-14(8-15)9-16(22)7-13/h3-4,10-16,22H,5-9H2,1-2H3

InChI_3D 1S/C23H26Cl2N2O/c1-26-12-17(19-4-3-18(24)11-20(19)25)10-21(26)23(28)27(2)22-15-6-13-5-14(8-15)9-16(22)7-13/h3-4,10-16,22H,5-9H2,1-2H3/t13-,14+,15-,16+,22-

AuxInfo 1/0/N:22,23,2,1,12,13,14,15,16,3,4,5,17,18,19,20,7,8,6,9,10,21,11,27,28,24,25,26/E:(6,7,8,9)(13,14)(15,16)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d5s6;s2d4;s4d6;d3;s10;;;;;;s12s13s14;s12s15s16;s13s15;s14s16;s19s20;;;s5s10s22;s11s21s23;d11;s8;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:1.1756,-1.7263,0;1.7624,-2.5361,0;;3.1704,-1.522,0;1.3133,.9518,0;1.5883,-.8097,0;1.0015,0,0;2.7577,-2.4386,0;2.5878,-.7029,0;-.3065,.9518,0;-1.2577,1.2604,0;-5.4051,4.0092,0;-5.6101,1.9599,0;-4.039,2.8766,0;-4.9379,2.1951,0;-3.4923,3.0662,0;-5.164,2.9322,0;-4.5476,3.1158,0;-4.7451,1.1956,0;-3.2096,2.0967,0;-3.6651,1.1311,0;.4993,2.5426,0;-1.7922,-.3871,0;.5008,1.5426,0;-2.0006,.591,0;-1.466,2.2385,0;3.3409,-3.2509,0;2.9983,.2089,0;.6782,-1.7772,0;1.5572,-2.992,0;-.2944,-.4041,0;3.668,-1.4733,0;1.789,1.1056,0;-5.9014,4.0699,0;-5.1814,4.4563,0;-5.903,1.5547,0;-6.042,2.2118,0;-4.1575,3.3624,0;-3.607,3.1284,0;-5.3726,1.948,0;-5.3114,2.5276,0;-3.5239,3.5652,0;-2.9998,3.1525,0;-5.6612,2.9846,0;-4.3408,3.5711,0;-4.936,.7335,0;-2.7112,2.0575,0;-3.7579,.6398,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-2.2813,-.4912,0;-1.3032,-.2829,0;-1.6881,-.8761,0;

Duplicates CHEMBL5198217

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198217.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198217.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198217.sdf

Formula	C₂₃H₂₆Cl₂N₂O
MW	417.38
InChIKey	PPDRCWFUUHMIBX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.74
logP	5.8956
PSA	25.24
MR	115.968
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.07476
PM7_Total_Energy_ev	-4377.96894
PM7_Electronic_Energy_ev	-38907.06537
PM7_Dipole_Debye	2.02397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.857
PM7_LUMO_Energy_ev	-0.546
PM7_COSMO_Area_square_ang	396.51
PM7_COSMO_Volue_cubic_ang	489.5
PM7_Electron_Affinity_ev	0.546
PM7_Ionization_Energy_ev	8.857
PM7_Energy_Gap_ev	8.311
PM7_Global_Hardness_ev	4.1555
PM7_Global_Softness_ev	0.24064492840813378
PM7_Chemical_Potential_ev	-4.7015
PM7_Electronigativity_ev	4.7015
PM7_Back_Donation_Energy_ev	-1.038875
PM7_Electrophilicity_ev	2.6596200517386595
OPENEYE_Name	~{N}-(2-adamantyl)-4-(2,4-dichlorophenyl)-~{N},1-dimethyl-pyrrole-2-carboxamide
SMILES	c1cc(cc(c1c2cc(n(c2)C)C(=O)N(C3C4CC5CC(C4)CC3C5)C)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)c1cn(c(c1)C(=O)N([C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3)C)C
InChI	1/C23H26Cl2N2O/c1-26-12-17(19-4-3-18(24)11-20(19)25)10-21(26)23(28)27(2)22-15-6-13-5-14(8-15)9-16(22)7-13/h3-4,10-16,22H,5-9H2,1-2H3
InChI_3D	1S/C23H26Cl2N2O/c1-26-12-17(19-4-3-18(24)11-20(19)25)10-21(26)23(28)27(2)22-15-6-13-5-14(8-15)9-16(22)7-13/h3-4,10-16,22H,5-9H2,1-2H3/t13-,14+,15-,16+,22-
AuxInfo	1/0/N:22,23,2,1,12,13,14,15,16,3,4,5,17,18,19,20,7,8,6,9,10,21,11,27,28,24,25,26/E:(6,7,8,9)(13,14)(15,16)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d5s6;s2d4;s4d6;d3;s10;;;;;;s12s13s14;s12s15s16;s13s15;s14s16;s19s20;;;s5s10s22;s11s21s23;d11;s8;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:1.1756,-1.7263,0;1.7624,-2.5361,0;;3.1704,-1.522,0;1.3133,.9518,0;1.5883,-.8097,0;1.0015,0,0;2.7577,-2.4386,0;2.5878,-.7029,0;-.3065,.9518,0;-1.2577,1.2604,0;-5.4051,4.0092,0;-5.6101,1.9599,0;-4.039,2.8766,0;-4.9379,2.1951,0;-3.4923,3.0662,0;-5.164,2.9322,0;-4.5476,3.1158,0;-4.7451,1.1956,0;-3.2096,2.0967,0;-3.6651,1.1311,0;.4993,2.5426,0;-1.7922,-.3871,0;.5008,1.5426,0;-2.0006,.591,0;-1.466,2.2385,0;3.3409,-3.2509,0;2.9983,.2089,0;.6782,-1.7772,0;1.5572,-2.992,0;-.2944,-.4041,0;3.668,-1.4733,0;1.789,1.1056,0;-5.9014,4.0699,0;-5.1814,4.4563,0;-5.903,1.5547,0;-6.042,2.2118,0;-4.1575,3.3624,0;-3.607,3.1284,0;-5.3726,1.948,0;-5.3114,2.5276,0;-3.5239,3.5652,0;-2.9998,3.1525,0;-5.6612,2.9846,0;-4.3408,3.5711,0;-4.936,.7335,0;-2.7112,2.0575,0;-3.7579,.6398,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-2.2813,-.4912,0;-1.3032,-.2829,0;-1.6881,-.8761,0;
Duplicates	CHEMBL5198217
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198217.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198217.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198217.sdf