CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196319 (2539088)

Formula C₂₁H₂₃ClN₂O

MW 354.88

InChIKey VLFDFRQUPOCAPS-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.76

logP 5.2805

PSA 44.89

MR 101.156

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.64378

PM7_Total_Energy_ev -3825.40497

PM7_Electronic_Energy_ev -30914.08408

PM7_Dipole_Debye 2.15846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.05

PM7_LUMO_Energy_ev -0.398

PM7_COSMO_Area_square_ang 361.8

PM7_COSMO_Volue_cubic_ang 418.11

PM7_Electron_Affinity_ev 0.398

PM7_Ionization_Energy_ev 9.05

PM7_Energy_Gap_ev 8.652

PM7_Global_Hardness_ev 4.326

PM7_Global_Softness_ev 0.2311604253351826

PM7_Chemical_Potential_ev -4.724

PM7_Electronigativity_ev 4.724

PM7_Back_Donation_Energy_ev -1.0815

PM7_Electrophilicity_ev 2.579308368007397

OPENEYE_Name ~{N}-(2-adamantyl)-4-(4-chlorophenyl)-1~{H}-pyrrole-2-carboxamide

SMILES c1cc(ccc1c2cc([nH]c2)C(=O)NC3C4CC5CC(C4)CC3C5)Cl

Canonical_SMILES O=C(c1[nH]cc(c1)c1ccc(cc1)Cl)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3

InChI 1/C21H23ClN2O/c22-18-3-1-14(2-4-18)17-10-19(23-11-17)21(25)24-20-15-6-12-5-13(8-15)9-16(20)7-12/h1-4,10-13,15-16,20,23H,5-9H2,(H,24,25)/f/h24H

InChI_3D 1S/C21H23ClN2O/c22-18-3-1-14(2-4-18)17-10-19(23-11-17)21(25)24-20-15-6-12-5-13(8-15)9-16(20)7-12/h1-4,10-13,15-16,20,23H,5-9H2,(H,24,25)/t12-,13+,15-,16+,20-

AuxInfo 1/1/N:1,2,3,4,12,13,14,15,16,5,6,17,18,7,19,20,8,9,10,21,11,25,22,23,24/E:(1,2)(3,4)(6,7,8,9)(12,13)(15,16)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s5d6s7;s3d4;d5;s10;;;;;;s12s13s14;s12s15s16;s13s15;s14s16;s19s20;s6s10;s11s21;d11;s9;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;3.1725,-1.5174,0;1.7677,-2.5356,0;;1.3133,.9518,0;1.5883,-.8097,0;1.0015,0,0;2.768,-2.4376,0;-.3065,.9518,0;-1.2577,1.2604,0;-6.7634,-.1772,0;-5.7262,1.6021,0;-4.9926,-.0624,0;-5.3202,1.017,0;-4.6614,-.5368,0;-5.9359,.5531,0;-5.5448,.0425,0;-4.5773,1.7129,0;-3.8633,.082,0;-3.6651,1.1311,0;.5008,1.5426,0;-2.0006,.591,0;-1.466,2.2385,0;3.3548,-3.2473,0;2.7859,-.2467,0;.6804,-1.7726,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-.2944,-.4041,0;1.789,1.1056,0;-7.2008,.0651,0;-6.8449,-.6705,0;-5.7254,2.1021,0;-6.2237,1.6518,0;-5.3737,-.3861,0;-4.7907,-.5198,0;-5.527,1.4723,0;-5.8177,.9671,0;-4.9799,-.9222,0;-4.3134,-.8958,0;-6.3692,.8026,0;-5.6446,-.4474,0;-4.4605,2.1991,0;-3.4368,-.1789,0;-3.4518,1.5833,0;.5,2.0426,0;-1.8964,.102,0;

Duplicates CHEMBL5196319

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196319.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196319.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196319.sdf

Formula	C₂₁H₂₃ClN₂O
MW	354.88
InChIKey	VLFDFRQUPOCAPS-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.76
logP	5.2805
PSA	44.89
MR	101.156
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.64378
PM7_Total_Energy_ev	-3825.40497
PM7_Electronic_Energy_ev	-30914.08408
PM7_Dipole_Debye	2.15846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.05
PM7_LUMO_Energy_ev	-0.398
PM7_COSMO_Area_square_ang	361.8
PM7_COSMO_Volue_cubic_ang	418.11
PM7_Electron_Affinity_ev	0.398
PM7_Ionization_Energy_ev	9.05
PM7_Energy_Gap_ev	8.652
PM7_Global_Hardness_ev	4.326
PM7_Global_Softness_ev	0.2311604253351826
PM7_Chemical_Potential_ev	-4.724
PM7_Electronigativity_ev	4.724
PM7_Back_Donation_Energy_ev	-1.0815
PM7_Electrophilicity_ev	2.579308368007397
OPENEYE_Name	~{N}-(2-adamantyl)-4-(4-chlorophenyl)-1~{H}-pyrrole-2-carboxamide
SMILES	c1cc(ccc1c2cc([nH]c2)C(=O)NC3C4CC5CC(C4)CC3C5)Cl
Canonical_SMILES	O=C(c1[nH]cc(c1)c1ccc(cc1)Cl)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
InChI	1/C21H23ClN2O/c22-18-3-1-14(2-4-18)17-10-19(23-11-17)21(25)24-20-15-6-12-5-13(8-15)9-16(20)7-12/h1-4,10-13,15-16,20,23H,5-9H2,(H,24,25)/f/h24H
InChI_3D	1S/C21H23ClN2O/c22-18-3-1-14(2-4-18)17-10-19(23-11-17)21(25)24-20-15-6-12-5-13(8-15)9-16(20)7-12/h1-4,10-13,15-16,20,23H,5-9H2,(H,24,25)/t12-,13+,15-,16+,20-
AuxInfo	1/1/N:1,2,3,4,12,13,14,15,16,5,6,17,18,7,19,20,8,9,10,21,11,25,22,23,24/E:(1,2)(3,4)(6,7,8,9)(12,13)(15,16)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s5d6s7;s3d4;d5;s10;;;;;;s12s13s14;s12s15s16;s13s15;s14s16;s19s20;s6s10;s11s21;d11;s9;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;3.1725,-1.5174,0;1.7677,-2.5356,0;;1.3133,.9518,0;1.5883,-.8097,0;1.0015,0,0;2.768,-2.4376,0;-.3065,.9518,0;-1.2577,1.2604,0;-6.7634,-.1772,0;-5.7262,1.6021,0;-4.9926,-.0624,0;-5.3202,1.017,0;-4.6614,-.5368,0;-5.9359,.5531,0;-5.5448,.0425,0;-4.5773,1.7129,0;-3.8633,.082,0;-3.6651,1.1311,0;.5008,1.5426,0;-2.0006,.591,0;-1.466,2.2385,0;3.3548,-3.2473,0;2.7859,-.2467,0;.6804,-1.7726,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-.2944,-.4041,0;1.789,1.1056,0;-7.2008,.0651,0;-6.8449,-.6705,0;-5.7254,2.1021,0;-6.2237,1.6518,0;-5.3737,-.3861,0;-4.7907,-.5198,0;-5.527,1.4723,0;-5.8177,.9671,0;-4.9799,-.9222,0;-4.3134,-.8958,0;-6.3692,.8026,0;-5.6446,-.4474,0;-4.4605,2.1991,0;-3.4368,-.1789,0;-3.4518,1.5833,0;.5,2.0426,0;-1.8964,.102,0;
Duplicates	CHEMBL5196319
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196319.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196319.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196319.sdf