CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112397_s0_p7 (13589)

Formula C₁₇H₁₉N₂

MW 251.35

InChIKey IXYUPUSBBCCQKY-GCEJNPQGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 3.6663

PSA 35.88

MR 87.8584

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 191.87592

PM7_Total_Energy_ev -2710.41574

PM7_Electronic_Energy_ev -20453.33579

PM7_Dipole_Debye 6.66044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.761

PM7_LUMO_Energy_ev -3.893

PM7_COSMO_Area_square_ang 285.86

PM7_COSMO_Volue_cubic_ang 325.35

PM7_Electron_Affinity_ev 3.893

PM7_Ionization_Energy_ev 12.761

PM7_Energy_Gap_ev 8.868

PM7_Global_Hardness_ev 4.434

PM7_Global_Softness_ev 0.2255299954894001

PM7_Chemical_Potential_ev -8.327

PM7_Electronigativity_ev 8.327

PM7_Back_Donation_Energy_ev -1.1085

PM7_Electrophilicity_ev 7.819004172304917

OPENEYE_Name (5~{S})-3-ethyl-5-phenyl-2,5-dihydro-1~{H}-2,4-benzodiazepin-4-ium

SMILES c1ccc(cc1)C2c3ccccc3CNC(=[NH+]2)CC

Canonical_SMILES CCC1=[NH][C@@H](c2ccccc2)c2c(CN1)cccc2

InChI 1/C17H18N2/c1-2-16-18-12-14-10-6-7-11-15(14)17(19-16)13-8-4-3-5-9-13/h3-11,17H,2,12H2,1H3,(H,18,19)/p+1/fC17H19N2/h18-19H/q+1

InChI_3D 1S/C17H19N2/c1-2-16-18-12-14-10-6-7-11-15(14)17(19-16)13-8-4-3-5-9-13/h3-11,17-19H,2,12H2,1H3/t17-/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,4,5,6,7,8,9,14,10,11,12,13,15,19,18/E:(4,5)(8,9)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s11;s10s12;;s13s16;d13s15;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s16;s16;s16;s17;s17;s19;s18;/rC:-.2,-4.5278,0;-.7675,-3.7044,0;.7973,-4.4538,0;3.9596,.4979,0;3.9567,-.5076,0;-.3334,-2.7978,0;1.2314,-3.5471,0;3.0895,1.006,0;3.0837,-1.0052,0;.6683,-2.7146,0;2.222,.5029,0;2.2192,-.5026,0;;1.429,1.1418,0;1.4241,-1.1362,0;-2,.0015,0;-1,.0007,0;.436,-.9143,0;.4384,.9159,0;-.4159,-4.9788,0;-1.266,-3.7436,0;1.0793,-4.8667,0;4.3936,.7462,0;4.3887,-.7594,0;-.6172,-2.3861,0;1.7301,-3.5101,0;3.0903,1.506,0;3.0816,-1.5052,0;1.2129,1.5927,0;1.821,1.4522,0;1.8153,-1.4476,0;-2.0004,-.4985,0;-1.9996,.5015,0;-2.5,.0018,0;-1.0004,-.4993,0;-.9996,.5007,0;.1262,1.3065,0;.1242,-1.3052,0;

Duplicates CHEMBL112397_s0_p7;CHEMBL1203146_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112397_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112397_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112397_s0_p7.sdf

Formula	C₁₇H₁₉N₂
MW	251.35
InChIKey	IXYUPUSBBCCQKY-GCEJNPQGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	3.6663
PSA	35.88
MR	87.8584
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	191.87592
PM7_Total_Energy_ev	-2710.41574
PM7_Electronic_Energy_ev	-20453.33579
PM7_Dipole_Debye	6.66044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.761
PM7_LUMO_Energy_ev	-3.893
PM7_COSMO_Area_square_ang	285.86
PM7_COSMO_Volue_cubic_ang	325.35
PM7_Electron_Affinity_ev	3.893
PM7_Ionization_Energy_ev	12.761
PM7_Energy_Gap_ev	8.868
PM7_Global_Hardness_ev	4.434
PM7_Global_Softness_ev	0.2255299954894001
PM7_Chemical_Potential_ev	-8.327
PM7_Electronigativity_ev	8.327
PM7_Back_Donation_Energy_ev	-1.1085
PM7_Electrophilicity_ev	7.819004172304917
OPENEYE_Name	(5~{S})-3-ethyl-5-phenyl-2,5-dihydro-1~{H}-2,4-benzodiazepin-4-ium
SMILES	c1ccc(cc1)C2c3ccccc3CNC(=[NH+]2)CC
Canonical_SMILES	CCC1=[NH][C@@H](c2ccccc2)c2c(CN1)cccc2
InChI	1/C17H18N2/c1-2-16-18-12-14-10-6-7-11-15(14)17(19-16)13-8-4-3-5-9-13/h3-11,17H,2,12H2,1H3,(H,18,19)/p+1/fC17H19N2/h18-19H/q+1
InChI_3D	1S/C17H19N2/c1-2-16-18-12-14-10-6-7-11-15(14)17(19-16)13-8-4-3-5-9-13/h3-11,17-19H,2,12H2,1H3/t17-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,4,5,6,7,8,9,14,10,11,12,13,15,19,18/E:(4,5)(8,9)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s11;s10s12;;s13s16;d13s15;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s16;s16;s16;s17;s17;s19;s18;/rC:-.2,-4.5278,0;-.7675,-3.7044,0;.7973,-4.4538,0;3.9596,.4979,0;3.9567,-.5076,0;-.3334,-2.7978,0;1.2314,-3.5471,0;3.0895,1.006,0;3.0837,-1.0052,0;.6683,-2.7146,0;2.222,.5029,0;2.2192,-.5026,0;;1.429,1.1418,0;1.4241,-1.1362,0;-2,.0015,0;-1,.0007,0;.436,-.9143,0;.4384,.9159,0;-.4159,-4.9788,0;-1.266,-3.7436,0;1.0793,-4.8667,0;4.3936,.7462,0;4.3887,-.7594,0;-.6172,-2.3861,0;1.7301,-3.5101,0;3.0903,1.506,0;3.0816,-1.5052,0;1.2129,1.5927,0;1.821,1.4522,0;1.8153,-1.4476,0;-2.0004,-.4985,0;-1.9996,.5015,0;-2.5,.0018,0;-1.0004,-.4993,0;-.9996,.5007,0;.1262,1.3065,0;.1242,-1.3052,0;
Duplicates	CHEMBL112397_s0_p7;CHEMBL1203146_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112397_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112397_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112397_s0_p7.sdf