CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194180_t0 (107475)

Formula C₂₄H₂₉ClN₂O

MW 396.96

InChIKey BUDIQEQGMHEROJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.01

logP 5.3651

PSA 32.67

MR 127.24

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.83061

PM7_Total_Energy_ev -4274.64123

PM7_Electronic_Energy_ev -40298.24052

PM7_Dipole_Debye 3.76636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -0.792

PM7_COSMO_Area_square_ang 391.3

PM7_COSMO_Volue_cubic_ang 495.83

PM7_Electron_Affinity_ev 0.792

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 8.051

PM7_Global_Hardness_ev 4.0255

PM7_Global_Softness_ev 0.24841634579555336

PM7_Chemical_Potential_ev -4.8175

PM7_Electronigativity_ev 4.8175

PM7_Back_Donation_Energy_ev -1.006375

PM7_Electrophilicity_ev 2.882661315364551

OPENEYE_Name 1-~{tert}-butyl-7-chloro-5-(2,3,4,5,6-pentamethylphenyl)-3~{H}-1,4-benzodiazepin-2-one

SMILES c1cc(cc2c1N(C(=O)CN=C2c3c(c(c(c(c3C)C)C)C)C)C(C)(C)C)Cl

Canonical_SMILES Clc1ccc2c(c1)C(=NCC(=O)N2C(C)(C)C)c1c(C)c(C)c(c(c1C)C)C

InChI 1/C24H29ClN2O/c1-13-14(2)16(4)22(17(5)15(13)3)23-19-11-18(25)9-10-20(19)27(24(6,7)8)21(28)12-26-23/h9-11H,12H2,1-8H3

InChI_3D 1S/C24H29ClN2O/c1-13-14(2)16(4)22(17(5)15(13)3)23-19-11-18(25)9-10-20(19)27(24(6,7)8)21(28)12-26-23/h9-11H,12H2,1-8H3

AuxInfo 1/0/N:20,18,19,16,17,21,22,23,2,1,3,15,10,8,9,6,7,12,4,11,14,5,13,24,28,25,26,27/E:(2,3)(4,5)(6,7,8)(14,15)(16,17)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d5;s5;s6;d7;d8s9;s1d4;s2d3;s4s5;;s14;s6;s7;s8;s9;s10;;;;s21s22s23;d13s15;s11s14s24;d14;s12;s1;s2;s3;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;1.6906,.4013,0;2.6215,-1.7742,0;1.7595,-2.2812,0;3.4944,-2.2621,0;1.7706,-3.2864,0;3.5055,-3.2673,0;2.6436,-3.7845,0;1.4584,1.3796,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;.8887,-1.7895,0;4.3541,-1.7514,0;.9086,-3.7933,0;4.3784,-3.7551,0;2.6546,-4.7844,0;.8653,4.6418,0;.4095,3.303,0;2.204,4.186,0;1.3068,3.7445,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;-.7278,-.6857,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;4.032,1.7982,0;4.1769,1.1908,0;1.1346,-1.3541,0;.6429,-2.2249,0;.4534,-1.5437,0;4.6095,-2.1812,0;4.0987,-1.3215,0;4.784,-1.496,0;.6551,-3.3623,0;1.1621,-4.2243,0;.4776,-4.0468,0;4.1345,-4.1916,0;4.6223,-3.3187,0;4.8148,-3.999,0;2.1546,-4.7899,0;3.1546,-4.7789,0;2.6601,-5.2844,0;.4167,4.421,0;1.3139,4.8625,0;.6445,5.0904,0;.1888,3.7516,0;.6303,2.8544,0;-.0391,3.0823,0;2.4248,3.7374,0;1.9833,4.6346,0;2.6527,4.4068,0;

Duplicates ChEBI194180_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194180_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194180_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194180_t0.sdf

Formula	C₂₄H₂₉ClN₂O
MW	396.96
InChIKey	BUDIQEQGMHEROJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.01
logP	5.3651
PSA	32.67
MR	127.24
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.83061
PM7_Total_Energy_ev	-4274.64123
PM7_Electronic_Energy_ev	-40298.24052
PM7_Dipole_Debye	3.76636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-0.792
PM7_COSMO_Area_square_ang	391.3
PM7_COSMO_Volue_cubic_ang	495.83
PM7_Electron_Affinity_ev	0.792
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	8.051
PM7_Global_Hardness_ev	4.0255
PM7_Global_Softness_ev	0.24841634579555336
PM7_Chemical_Potential_ev	-4.8175
PM7_Electronigativity_ev	4.8175
PM7_Back_Donation_Energy_ev	-1.006375
PM7_Electrophilicity_ev	2.882661315364551
OPENEYE_Name	1-~{tert}-butyl-7-chloro-5-(2,3,4,5,6-pentamethylphenyl)-3~{H}-1,4-benzodiazepin-2-one
SMILES	c1cc(cc2c1N(C(=O)CN=C2c3c(c(c(c(c3C)C)C)C)C)C(C)(C)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)C(=NCC(=O)N2C(C)(C)C)c1c(C)c(C)c(c(c1C)C)C
InChI	1/C24H29ClN2O/c1-13-14(2)16(4)22(17(5)15(13)3)23-19-11-18(25)9-10-20(19)27(24(6,7)8)21(28)12-26-23/h9-11H,12H2,1-8H3
InChI_3D	1S/C24H29ClN2O/c1-13-14(2)16(4)22(17(5)15(13)3)23-19-11-18(25)9-10-20(19)27(24(6,7)8)21(28)12-26-23/h9-11H,12H2,1-8H3
AuxInfo	1/0/N:20,18,19,16,17,21,22,23,2,1,3,15,10,8,9,6,7,12,4,11,14,5,13,24,28,25,26,27/E:(2,3)(4,5)(6,7,8)(14,15)(16,17)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d5;s5;s6;d7;d8s9;s1d4;s2d3;s4s5;;s14;s6;s7;s8;s9;s10;;;;s21s22s23;d13s15;s11s14s24;d14;s12;s1;s2;s3;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;1.6906,.4013,0;2.6215,-1.7742,0;1.7595,-2.2812,0;3.4944,-2.2621,0;1.7706,-3.2864,0;3.5055,-3.2673,0;2.6436,-3.7845,0;1.4584,1.3796,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;.8887,-1.7895,0;4.3541,-1.7514,0;.9086,-3.7933,0;4.3784,-3.7551,0;2.6546,-4.7844,0;.8653,4.6418,0;.4095,3.303,0;2.204,4.186,0;1.3068,3.7445,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;-.7278,-.6857,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;4.032,1.7982,0;4.1769,1.1908,0;1.1346,-1.3541,0;.6429,-2.2249,0;.4534,-1.5437,0;4.6095,-2.1812,0;4.0987,-1.3215,0;4.784,-1.496,0;.6551,-3.3623,0;1.1621,-4.2243,0;.4776,-4.0468,0;4.1345,-4.1916,0;4.6223,-3.3187,0;4.8148,-3.999,0;2.1546,-4.7899,0;3.1546,-4.7789,0;2.6601,-5.2844,0;.4167,4.421,0;1.3139,4.8625,0;.6445,5.0904,0;.1888,3.7516,0;.6303,2.8544,0;-.0391,3.0823,0;2.4248,3.7374,0;1.9833,4.6346,0;2.6527,4.4068,0;
Duplicates	ChEBI194180_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194180_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194180_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194180_t0.sdf