CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106229 (6546)

Formula C₂₄H₂₃N₃O₂

MW 385.46

InChIKey HZOABPDJUQEYFK-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.9857

PSA 61.44

MR 122.606

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.79364

PM7_Total_Energy_ev -4407.23607

PM7_Electronic_Energy_ev -36564.07178

PM7_Dipole_Debye 6.37602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.931

PM7_LUMO_Energy_ev -0.582

PM7_COSMO_Area_square_ang 403.3

PM7_COSMO_Volue_cubic_ang 466.24

PM7_Electron_Affinity_ev 0.582

PM7_Ionization_Energy_ev 7.931

PM7_Energy_Gap_ev 7.349

PM7_Global_Hardness_ev 3.6745

PM7_Global_Softness_ev 0.27214587018641995

PM7_Chemical_Potential_ev -4.2565

PM7_Electronigativity_ev 4.2565

PM7_Back_Donation_Energy_ev -0.918625

PM7_Electrophilicity_ev 2.4653411688665123

OPENEYE_Name 2-methyl-~{N}-[4-(1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl)phenyl]benzamide

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)C(=O)N3c4ccccc4NCCC3)C

Canonical_SMILES O=C(c1ccccc1C)Nc1ccc(cc1)C(=O)N1CCCNc2c1cccc2

InChI 1/C24H23N3O2/c1-17-7-2-3-8-20(17)23(28)26-19-13-11-18(12-14-19)24(29)27-16-6-15-25-21-9-4-5-10-22(21)27/h2-5,7-14,25H,6,15-16H2,1H3,(H,26,28)/f/h26H

InChI_3D 1S/C24H23N3O2/c1-17-7-2-3-8-20(17)23(28)26-19-13-11-18(12-14-19)24(29)27-16-6-15-25-21-9-4-5-10-22(21)27/h2-5,7-14,25H,6,15-16H2,1H3,(H,26,28)

AuxInfo 1/1/N:24,2,1,3,4,21,8,5,9,10,6,7,11,12,22,23,15,13,18,14,16,17,20,19,25,27,26,29,28/E:(11,12)(13,14)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2;s3;s4;d6;s7;s6d7;d5;d8s14;d9;d10s16;s11d12;s13;s14;;s21;s21;s15;s16s22;s17s19s23;s18s20;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s27;/rC:-4.017,7.4137,0;-4.975,7.1271,0;3.9567,-.5076,0;3.9596,.4979,0;-3.2857,6.7316,0;.6022,4.2835,0;-.5812,3.0147,0;-5.2041,6.1483,0;3.0837,-1.0052,0;3.0895,1.006,0;-.1329,4.9691,0;-1.3163,3.7003,0;.3743,3.3098,0;-3.5148,5.7529,0;-4.4752,5.4563,0;2.2192,-.5026,0;2.222,.5029,0;-1.0959,4.681,0;1.654,2.1161,0;-2.7835,5.0708,0;;.436,-.9143,0;.4384,.9159,0;-4.7031,4.4826,0;1.4241,-1.1362,0;1.429,1.1418,0;-1.8272,5.3631,0;2.6104,2.4084,0;-3.0085,4.0965,0;-3.903,7.9006,0;-5.3392,7.4697,0;4.3887,-.7594,0;4.3936,.7462,0;-2.8073,6.877,0;1.0806,4.4289,0;-.693,2.5274,0;-5.6831,6.005,0;3.0816,-1.5052,0;3.0903,1.506,0;-.019,5.4559,0;-1.794,3.5528,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;-5.1899,4.5965,0;-4.2163,4.3686,0;-4.8171,3.9957,0;1.5361,-1.6235,0;-1.7146,5.8503,0;

Duplicates CHEMBL106229

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106229.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106229.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106229.sdf

Formula	C₂₄H₂₃N₃O₂
MW	385.46
InChIKey	HZOABPDJUQEYFK-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.9857
PSA	61.44
MR	122.606
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.79364
PM7_Total_Energy_ev	-4407.23607
PM7_Electronic_Energy_ev	-36564.07178
PM7_Dipole_Debye	6.37602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.931
PM7_LUMO_Energy_ev	-0.582
PM7_COSMO_Area_square_ang	403.3
PM7_COSMO_Volue_cubic_ang	466.24
PM7_Electron_Affinity_ev	0.582
PM7_Ionization_Energy_ev	7.931
PM7_Energy_Gap_ev	7.349
PM7_Global_Hardness_ev	3.6745
PM7_Global_Softness_ev	0.27214587018641995
PM7_Chemical_Potential_ev	-4.2565
PM7_Electronigativity_ev	4.2565
PM7_Back_Donation_Energy_ev	-0.918625
PM7_Electrophilicity_ev	2.4653411688665123
OPENEYE_Name	2-methyl-~{N}-[4-(1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl)phenyl]benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)C(=O)N3c4ccccc4NCCC3)C
Canonical_SMILES	O=C(c1ccccc1C)Nc1ccc(cc1)C(=O)N1CCCNc2c1cccc2
InChI	1/C24H23N3O2/c1-17-7-2-3-8-20(17)23(28)26-19-13-11-18(12-14-19)24(29)27-16-6-15-25-21-9-4-5-10-22(21)27/h2-5,7-14,25H,6,15-16H2,1H3,(H,26,28)/f/h26H
InChI_3D	1S/C24H23N3O2/c1-17-7-2-3-8-20(17)23(28)26-19-13-11-18(12-14-19)24(29)27-16-6-15-25-21-9-4-5-10-22(21)27/h2-5,7-14,25H,6,15-16H2,1H3,(H,26,28)
AuxInfo	1/1/N:24,2,1,3,4,21,8,5,9,10,6,7,11,12,22,23,15,13,18,14,16,17,20,19,25,27,26,29,28/E:(11,12)(13,14)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2;s3;s4;d6;s7;s6d7;d5;d8s14;d9;d10s16;s11d12;s13;s14;;s21;s21;s15;s16s22;s17s19s23;s18s20;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s27;/rC:-4.017,7.4137,0;-4.975,7.1271,0;3.9567,-.5076,0;3.9596,.4979,0;-3.2857,6.7316,0;.6022,4.2835,0;-.5812,3.0147,0;-5.2041,6.1483,0;3.0837,-1.0052,0;3.0895,1.006,0;-.1329,4.9691,0;-1.3163,3.7003,0;.3743,3.3098,0;-3.5148,5.7529,0;-4.4752,5.4563,0;2.2192,-.5026,0;2.222,.5029,0;-1.0959,4.681,0;1.654,2.1161,0;-2.7835,5.0708,0;;.436,-.9143,0;.4384,.9159,0;-4.7031,4.4826,0;1.4241,-1.1362,0;1.429,1.1418,0;-1.8272,5.3631,0;2.6104,2.4084,0;-3.0085,4.0965,0;-3.903,7.9006,0;-5.3392,7.4697,0;4.3887,-.7594,0;4.3936,.7462,0;-2.8073,6.877,0;1.0806,4.4289,0;-.693,2.5274,0;-5.6831,6.005,0;3.0816,-1.5052,0;3.0903,1.506,0;-.019,5.4559,0;-1.794,3.5528,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;-5.1899,4.5965,0;-4.2163,4.3686,0;-4.8171,3.9957,0;1.5361,-1.6235,0;-1.7146,5.8503,0;
Duplicates	CHEMBL106229
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106229.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106229.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106229.sdf