CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187272 (2529168)

Formula C₂₃H₂₈N₂O

MW 348.49

InChIKey JEUDVKDOGQBTQX-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 58

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 4.73

logP 5.2439

PSA 44.89

MR 106.078

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.41439

PM7_Total_Energy_ev -3872.07878

PM7_Electronic_Energy_ev -33386.73001

PM7_Dipole_Debye 2.24291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.861

PM7_LUMO_Energy_ev 0.191

PM7_COSMO_Area_square_ang 375.46

PM7_COSMO_Volue_cubic_ang 436.11

PM7_Electron_Affinity_ev -0.191

PM7_Ionization_Energy_ev 8.861

PM7_Energy_Gap_ev 9.052

PM7_Global_Hardness_ev 4.526

PM7_Global_Softness_ev 0.2209456473707468

PM7_Chemical_Potential_ev -4.335

PM7_Electronigativity_ev 4.335

PM7_Back_Donation_Energy_ev -1.1315

PM7_Electrophilicity_ev 2.076030159080866

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

SMILES c1cc(cc(c1c2cc([nH]c2)C(=O)NC3C4CC5CC(C4)CC3C5)C)C

Canonical_SMILES Cc1ccc(c(c1)C)c1c[nH]c(c1)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3

InChI 1/C23H28N2O/c1-13-3-4-20(14(2)5-13)19-11-21(24-12-19)23(26)25-22-17-7-15-6-16(9-17)10-18(22)8-15/h3-5,11-12,15-18,22,24H,6-10H2,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C23H28N2O/c1-13-3-4-20(14(2)5-13)19-11-21(24-12-19)23(26)25-22-17-7-15-6-16(9-17)10-18(22)8-15/h3-5,11-12,15-18,22,24H,6-10H2,1-2H3,(H,25,26)/t15-,16+,17-,18+,22-

AuxInfo 1/1/N:22,23,2,1,4,12,13,14,15,16,3,5,8,9,17,18,19,20,7,6,10,21,11,24,25,26/E:(7,8,9,10)(15,16)(17,18)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d5s6;s2d4;s4d6;d3;s10;;;;;;s12s13s14;s12s15s16;s13s15;s14s16;s19s20;s8;s9;s5s10;s11s21;d11;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;s24;s25;/rC:2.5878,-.7029,0;3.1747,-1.5126,0;;1.7727,-2.5349,0;1.3133,.9518,0;1.5883,-.8097,0;1.0015,0,0;2.7722,-2.4281,0;1.1757,-1.7263,0;-.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;3.3625,-3.2352,0;.1813,-1.8325,0;.5008,1.5426,0;-2.0006,.591,0;-1.466,2.2385,0;2.7911,-.2461,0;3.6719,-1.4595,0;-.2944,-.4041,0;1.5715,-2.9926,0;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;2.959,-3.5304,0;3.7661,-2.94,0;3.6577,-3.6388,0;.1282,-1.3354,0;.2345,-2.3297,0;-.3158,-1.8857,0;.5,2.0426,0;-1.8964,.102,0;

Duplicates CHEMBL5187272

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187272.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187272.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187272.sdf

Formula	C₂₃H₂₈N₂O
MW	348.49
InChIKey	JEUDVKDOGQBTQX-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	58
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	4.73
logP	5.2439
PSA	44.89
MR	106.078
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.41439
PM7_Total_Energy_ev	-3872.07878
PM7_Electronic_Energy_ev	-33386.73001
PM7_Dipole_Debye	2.24291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.861
PM7_LUMO_Energy_ev	0.191
PM7_COSMO_Area_square_ang	375.46
PM7_COSMO_Volue_cubic_ang	436.11
PM7_Electron_Affinity_ev	-0.191
PM7_Ionization_Energy_ev	8.861
PM7_Energy_Gap_ev	9.052
PM7_Global_Hardness_ev	4.526
PM7_Global_Softness_ev	0.2209456473707468
PM7_Chemical_Potential_ev	-4.335
PM7_Electronigativity_ev	4.335
PM7_Back_Donation_Energy_ev	-1.1315
PM7_Electrophilicity_ev	2.076030159080866
OPENEYE_Name	~{N}-(2-adamantyl)-4-(2,4-dimethylphenyl)-1~{H}-pyrrole-2-carboxamide
SMILES	c1cc(cc(c1c2cc([nH]c2)C(=O)NC3C4CC5CC(C4)CC3C5)C)C
Canonical_SMILES	Cc1ccc(c(c1)C)c1c[nH]c(c1)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
InChI	1/C23H28N2O/c1-13-3-4-20(14(2)5-13)19-11-21(24-12-19)23(26)25-22-17-7-15-6-16(9-17)10-18(22)8-15/h3-5,11-12,15-18,22,24H,6-10H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C23H28N2O/c1-13-3-4-20(14(2)5-13)19-11-21(24-12-19)23(26)25-22-17-7-15-6-16(9-17)10-18(22)8-15/h3-5,11-12,15-18,22,24H,6-10H2,1-2H3,(H,25,26)/t15-,16+,17-,18+,22-
AuxInfo	1/1/N:22,23,2,1,4,12,13,14,15,16,3,5,8,9,17,18,19,20,7,6,10,21,11,24,25,26/E:(7,8,9,10)(15,16)(17,18)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d5s6;s2d4;s4d6;d3;s10;;;;;;s12s13s14;s12s15s16;s13s15;s14s16;s19s20;s8;s9;s5s10;s11s21;d11;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;s24;s25;/rC:2.5878,-.7029,0;3.1747,-1.5126,0;;1.7727,-2.5349,0;1.3133,.9518,0;1.5883,-.8097,0;1.0015,0,0;2.7722,-2.4281,0;1.1757,-1.7263,0;-.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;3.3625,-3.2352,0;.1813,-1.8325,0;.5008,1.5426,0;-2.0006,.591,0;-1.466,2.2385,0;2.7911,-.2461,0;3.6719,-1.4595,0;-.2944,-.4041,0;1.5715,-2.9926,0;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;2.959,-3.5304,0;3.7661,-2.94,0;3.6577,-3.6388,0;.1282,-1.3354,0;.2345,-2.3297,0;-.3158,-1.8857,0;.5,2.0426,0;-1.8964,.102,0;
Duplicates	CHEMBL5187272
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187272.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187272.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187272.sdf