CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112375_s0_p0 (13561)

Formula C₂₂H₂₂N₂

MW 314.43

InChIKey HFAFFMCKWZOLRU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

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 0

XLogP3 0

XLogP 4.9

logP 4.5566

PSA 15.6

MR 109.303

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.81651

PM7_Total_Energy_ev -3370.32516

PM7_Electronic_Energy_ev -28268.65547

PM7_Dipole_Debye 3.68296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.382

PM7_LUMO_Energy_ev -0.766

PM7_COSMO_Area_square_ang 343.8

PM7_COSMO_Volue_cubic_ang 401.75

PM7_Electron_Affinity_ev 0.766

PM7_Ionization_Energy_ev 8.382

PM7_Energy_Gap_ev 7.616

PM7_Global_Hardness_ev 3.808

PM7_Global_Softness_ev 0.26260504201680673

PM7_Chemical_Potential_ev -4.574

PM7_Electronigativity_ev 4.574

PM7_Back_Donation_Energy_ev -0.952

PM7_Electrophilicity_ev 2.7470425420168065

OPENEYE_Name (5~{R})-3-ethyl-2-methyl-5-phenyl-1,5-dihydrobenzo[i][2,4]benzodiazepine

SMILES c1ccc(cc1)C2c3ccc4ccccc4c3CN(C(=N2)CC)C

Canonical_SMILES CCC1=N[C@H](c2ccccc2)c2c(CN1C)c1ccccc1cc2

InChI 1/C22H22N2/c1-3-21-23-22(17-10-5-4-6-11-17)19-14-13-16-9-7-8-12-18(16)20(19)15-24(21)2/h4-14,22H,3,15H2,1-2H3

InChI_3D 1S/C22H22N2/c1-3-21-23-22(17-10-5-4-6-11-17)19-14-13-16-9-7-8-12-18(16)20(19)15-24(21)2/h4-14,22H,3,15H2,1-2H3/t22-/m1/s1

AuxInfo 1/0/N:20,21,22,1,4,5,2,3,6,9,10,7,8,11,18,12,14,13,15,16,17,19,23,24/E:(5,6)(10,11)/rA:46cCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;d6s8;d7s12;d9s10;s11;s13d15;;s16;s14s15;;;s17s20;d17s19;s17s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:;1.69,7.2911,0;.6928,7.3658,0;-.8675,.4975,0;.8675,.4975,0;2.1238,6.3901,0;.1294,6.5395,0;1.9944,4.6629,0;-.8675,1.5027,0;.8675,1.5027,0;1.4311,3.8366,0;1.5605,5.5638,0;.5633,5.6386,0;0,2.0104,0;.4339,3.9114,0;0,4.8123,0;-1.7568,3.4114,0;-.9749,5.0349,0;0,3.0104,0;-4.2344,2.2182,0;-2.6577,4.8453,0;-3.3335,2.6521,0;-.9749,2.7879,0;-1.7568,4.4114,0;0,-.5,0;1.9716,7.7042,0;.4758,7.8163,0;-1.3001,.2469,0;1.3001,.2469,0;2.6224,6.3527,0;-.3692,6.5769,0;2.493,4.6255,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.648,3.3862,0;-1.3658,5.3466,0;-.758,5.4853,0;.4875,2.8991,0;-4.4514,2.6687,0;-4.0175,1.7677,0;-4.6849,2.0012,0;-2.8747,4.3948,0;-2.4408,5.2957,0;-3.1082,5.0622,0;-3.1165,2.2016,0;-3.5504,3.1026,0;

Duplicates CHEMBL112375_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112375_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112375_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112375_s0_p0.sdf

Formula	C₂₂H₂₂N₂
MW	314.43
InChIKey	HFAFFMCKWZOLRU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
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	0
XLogP3	0
XLogP	4.9
logP	4.5566
PSA	15.6
MR	109.303
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.81651
PM7_Total_Energy_ev	-3370.32516
PM7_Electronic_Energy_ev	-28268.65547
PM7_Dipole_Debye	3.68296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.382
PM7_LUMO_Energy_ev	-0.766
PM7_COSMO_Area_square_ang	343.8
PM7_COSMO_Volue_cubic_ang	401.75
PM7_Electron_Affinity_ev	0.766
PM7_Ionization_Energy_ev	8.382
PM7_Energy_Gap_ev	7.616
PM7_Global_Hardness_ev	3.808
PM7_Global_Softness_ev	0.26260504201680673
PM7_Chemical_Potential_ev	-4.574
PM7_Electronigativity_ev	4.574
PM7_Back_Donation_Energy_ev	-0.952
PM7_Electrophilicity_ev	2.7470425420168065
OPENEYE_Name	(5~{R})-3-ethyl-2-methyl-5-phenyl-1,5-dihydrobenzo[i][2,4]benzodiazepine
SMILES	c1ccc(cc1)C2c3ccc4ccccc4c3CN(C(=N2)CC)C
Canonical_SMILES	CCC1=N[C@H](c2ccccc2)c2c(CN1C)c1ccccc1cc2
InChI	1/C22H22N2/c1-3-21-23-22(17-10-5-4-6-11-17)19-14-13-16-9-7-8-12-18(16)20(19)15-24(21)2/h4-14,22H,3,15H2,1-2H3
InChI_3D	1S/C22H22N2/c1-3-21-23-22(17-10-5-4-6-11-17)19-14-13-16-9-7-8-12-18(16)20(19)15-24(21)2/h4-14,22H,3,15H2,1-2H3/t22-/m1/s1
AuxInfo	1/0/N:20,21,22,1,4,5,2,3,6,9,10,7,8,11,18,12,14,13,15,16,17,19,23,24/E:(5,6)(10,11)/rA:46cCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;d6s8;d7s12;d9s10;s11;s13d15;;s16;s14s15;;;s17s20;d17s19;s17s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:;1.69,7.2911,0;.6928,7.3658,0;-.8675,.4975,0;.8675,.4975,0;2.1238,6.3901,0;.1294,6.5395,0;1.9944,4.6629,0;-.8675,1.5027,0;.8675,1.5027,0;1.4311,3.8366,0;1.5605,5.5638,0;.5633,5.6386,0;0,2.0104,0;.4339,3.9114,0;0,4.8123,0;-1.7568,3.4114,0;-.9749,5.0349,0;0,3.0104,0;-4.2344,2.2182,0;-2.6577,4.8453,0;-3.3335,2.6521,0;-.9749,2.7879,0;-1.7568,4.4114,0;0,-.5,0;1.9716,7.7042,0;.4758,7.8163,0;-1.3001,.2469,0;1.3001,.2469,0;2.6224,6.3527,0;-.3692,6.5769,0;2.493,4.6255,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.648,3.3862,0;-1.3658,5.3466,0;-.758,5.4853,0;.4875,2.8991,0;-4.4514,2.6687,0;-4.0175,1.7677,0;-4.6849,2.0012,0;-2.8747,4.3948,0;-2.4408,5.2957,0;-3.1082,5.0622,0;-3.1165,2.2016,0;-3.5504,3.1026,0;
Duplicates	CHEMBL112375_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112375_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112375_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112375_s0_p0.sdf