CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111891_s0_p0 (12984)

Formula C₂₄H₂₄N₂

MW 340.47

InChIKey CKNBSYUQDPSTTN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.67

logP 4.9928

PSA 15.6

MR 116.284

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.83225

PM7_Total_Energy_ev -3642.58522

PM7_Electronic_Energy_ev -32405.92659

PM7_Dipole_Debye 3.48647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.635

PM7_LUMO_Energy_ev 0.042

PM7_COSMO_Area_square_ang 362.32

PM7_COSMO_Volue_cubic_ang 440.65

PM7_Electron_Affinity_ev -0.042

PM7_Ionization_Energy_ev 8.635

PM7_Energy_Gap_ev 8.677

PM7_Global_Hardness_ev 4.3385

PM7_Global_Softness_ev 0.23049441051054512

PM7_Chemical_Potential_ev -4.2965

PM7_Electronigativity_ev 4.2965

PM7_Back_Donation_Energy_ev -1.084625

PM7_Electrophilicity_ev 2.1274532960700703

OPENEYE_Name (1~{S},5~{R})-3-ethyl-2-methyl-1,5-diphenyl-1,5-dihydro-2,4-benzodiazepine

SMILES c1ccc(cc1)C2c3ccccc3C(N(C(=N2)CC)C)c4ccccc4

Canonical_SMILES CCC1=N[C@H](c2ccccc2)c2c([C@@H](N1C)c1ccccc1)cccc2

InChI 1/C24H24N2/c1-3-22-25-23(18-12-6-4-7-13-18)20-16-10-11-17-21(20)24(26(22)2)19-14-8-5-9-15-19/h4-17,23-24H,3H2,1-2H3

InChI_3D 1S/C24H24N2/c1-3-22-25-23(18-12-6-4-7-13-18)20-16-10-11-17-21(20)24(26(22)2)19-14-8-5-9-15-19/h4-17,23-24H,3H2,1-2H3/t23-,24+/m1/s1

AuxInfo 1/0/N:22,23,24,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,25,26/E:(6,7)(8,9)(12,13)(14,15)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;s15s17;s16s18;;;s19s22;d19s20;s19s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:.1239,-3.8514,0;4.3769,3.4764,0;-.4436,-3.028,0;1.1212,-3.7773,0;4.5255,2.4874,0;3.4484,3.8476,0;3.9567,-.5076,0;3.9596,.4979,0;-.0095,-2.1214,0;1.5554,-2.8707,0;3.7375,1.8634,0;2.6603,3.2235,0;3.0837,-1.0052,0;3.0895,1.006,0;.9922,-2.0381,0;2.8009,2.2283,0;2.2192,-.5026,0;2.222,.5029,0;;1.4241,-1.1362,0;1.429,1.1418,0;-2,.0015,0;-.6542,2.2829,0;-1,.0007,0;.436,-.9143,0;.4384,.9159,0;-.092,-4.3023,0;4.7689,3.7868,0;-.9421,-3.0672,0;1.4032,-4.1902,0;4.9906,2.3039,0;3.3762,4.3424,0;4.3887,-.7594,0;4.3936,.7462,0;-.2933,-1.7097,0;2.054,-2.8337,0;3.8118,1.3689,0;2.1961,3.4091,0;3.0816,-1.5052,0;3.0903,1.506,0;1.8153,-1.4476,0;1.2129,1.5927,0;-2.0004,-.4985,0;-1.9996,.5015,0;-2.5,.0018,0;-.2636,2.5951,0;-1.0448,1.9707,0;-.9664,2.6735,0;-1.0004,-.4993,0;-.9996,.5007,0;

Duplicates CHEMBL111891_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111891_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111891_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111891_s0_p0.sdf

Formula	C₂₄H₂₄N₂
MW	340.47
InChIKey	CKNBSYUQDPSTTN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.67
logP	4.9928
PSA	15.6
MR	116.284
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.83225
PM7_Total_Energy_ev	-3642.58522
PM7_Electronic_Energy_ev	-32405.92659
PM7_Dipole_Debye	3.48647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.635
PM7_LUMO_Energy_ev	0.042
PM7_COSMO_Area_square_ang	362.32
PM7_COSMO_Volue_cubic_ang	440.65
PM7_Electron_Affinity_ev	-0.042
PM7_Ionization_Energy_ev	8.635
PM7_Energy_Gap_ev	8.677
PM7_Global_Hardness_ev	4.3385
PM7_Global_Softness_ev	0.23049441051054512
PM7_Chemical_Potential_ev	-4.2965
PM7_Electronigativity_ev	4.2965
PM7_Back_Donation_Energy_ev	-1.084625
PM7_Electrophilicity_ev	2.1274532960700703
OPENEYE_Name	(1~{S},5~{R})-3-ethyl-2-methyl-1,5-diphenyl-1,5-dihydro-2,4-benzodiazepine
SMILES	c1ccc(cc1)C2c3ccccc3C(N(C(=N2)CC)C)c4ccccc4
Canonical_SMILES	CCC1=N[C@H](c2ccccc2)c2c([C@@H](N1C)c1ccccc1)cccc2
InChI	1/C24H24N2/c1-3-22-25-23(18-12-6-4-7-13-18)20-16-10-11-17-21(20)24(26(22)2)19-14-8-5-9-15-19/h4-17,23-24H,3H2,1-2H3
InChI_3D	1S/C24H24N2/c1-3-22-25-23(18-12-6-4-7-13-18)20-16-10-11-17-21(20)24(26(22)2)19-14-8-5-9-15-19/h4-17,23-24H,3H2,1-2H3/t23-,24+/m1/s1
AuxInfo	1/0/N:22,23,24,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,25,26/E:(6,7)(8,9)(12,13)(14,15)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;s15s17;s16s18;;;s19s22;d19s20;s19s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:.1239,-3.8514,0;4.3769,3.4764,0;-.4436,-3.028,0;1.1212,-3.7773,0;4.5255,2.4874,0;3.4484,3.8476,0;3.9567,-.5076,0;3.9596,.4979,0;-.0095,-2.1214,0;1.5554,-2.8707,0;3.7375,1.8634,0;2.6603,3.2235,0;3.0837,-1.0052,0;3.0895,1.006,0;.9922,-2.0381,0;2.8009,2.2283,0;2.2192,-.5026,0;2.222,.5029,0;;1.4241,-1.1362,0;1.429,1.1418,0;-2,.0015,0;-.6542,2.2829,0;-1,.0007,0;.436,-.9143,0;.4384,.9159,0;-.092,-4.3023,0;4.7689,3.7868,0;-.9421,-3.0672,0;1.4032,-4.1902,0;4.9906,2.3039,0;3.3762,4.3424,0;4.3887,-.7594,0;4.3936,.7462,0;-.2933,-1.7097,0;2.054,-2.8337,0;3.8118,1.3689,0;2.1961,3.4091,0;3.0816,-1.5052,0;3.0903,1.506,0;1.8153,-1.4476,0;1.2129,1.5927,0;-2.0004,-.4985,0;-1.9996,.5015,0;-2.5,.0018,0;-.2636,2.5951,0;-1.0448,1.9707,0;-.9664,2.6735,0;-1.0004,-.4993,0;-.9996,.5007,0;
Duplicates	CHEMBL111891_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111891_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111891_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111891_s0_p0.sdf