CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186469 (100997)

Formula C₂₄H₂₀N₂O

MW 352.43

InChIKey VWVAIBKHFCUSMD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.33

logP 5.71938

PSA 45.79

MR 109.558

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.41486

PM7_Total_Energy_ev -3884.11205

PM7_Electronic_Energy_ev -31660.36513

PM7_Dipole_Debye 2.33444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.765

PM7_LUMO_Energy_ev -0.968

PM7_COSMO_Area_square_ang 388.06

PM7_COSMO_Volue_cubic_ang 444.84

PM7_Electron_Affinity_ev 0.968

PM7_Ionization_Energy_ev 8.765

PM7_Energy_Gap_ev 7.797

PM7_Global_Hardness_ev 3.8985

PM7_Global_Softness_ev 0.25650891368475054

PM7_Chemical_Potential_ev -4.8665

PM7_Electronigativity_ev 4.8665

PM7_Back_Donation_Energy_ev -0.974625

PM7_Electrophilicity_ev 3.03742750416827

OPENEYE_Name 5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentanenitrile

SMILES C(#N)CCCCn1cc(c2c1cccc2)C(=O)c3cccc4c3cccc4

Canonical_SMILES N#CCCCCn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2

InChI 1/C24H20N2O/c25-15-6-1-7-16-26-17-22(20-12-4-5-14-23(20)26)24(27)21-13-8-10-18-9-2-3-11-19(18)21/h2-5,8-14,17H,1,6-7,16H2

InChI_3D 1S/C24H20N2O/c25-15-6-1-7-16-26-17-22(20-12-4-5-14-23(20)26)24(27)21-13-8-10-18-9-2-3-11-19(18)21/h2-5,8-14,17H,1,6-7,16H2

AuxInfo 1/0/N:22,2,3,4,5,21,23,6,7,10,8,9,11,12,1,24,13,14,15,16,17,18,19,20,25,26,27/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;;s2;s3;s4;d6;s6;s5;;d7s10;d8s14;d9;d11s15;d13s16;d12s16;s17s18;s1;s21;s22;s23;t1;s13s19s24;d20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;/rC:4.2388,6.0722,0;4.9117,-4.3329,0;3.9285,-4.1211,0;;0,1.0058,0;5.6412,-.9355,0;5.5811,-3.5893,0;3.6148,-3.1657,0;.868,-.4978,0;5.9477,-1.8925,0;4.6578,-.725,0;.868,1.5138,0;3.2858,.5023,0;5.2774,-2.6347,0;4.294,-2.4242,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.9298,5.1211,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;4.5478,7.0233,0;2.6938,1.3169,0;2.3336,-2.0067,0;5.0655,-4.8086,0;3.594,-4.4927,0;-.4327,-.2506,0;-.4337,1.2545,0;5.9768,-.5649,0;6.0698,-3.6947,0;3.1261,-3.0605,0;.8677,-.9978,0;6.4364,-1.9979,0;4.5044,-.2491,0;.868,2.0138,0;3.7858,.5023,0;4.4054,4.9666,0;3.4543,5.2756,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;

Duplicates ChEBI186469

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186469.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186469.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186469.sdf

Formula	C₂₄H₂₀N₂O
MW	352.43
InChIKey	VWVAIBKHFCUSMD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.33
logP	5.71938
PSA	45.79
MR	109.558
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.41486
PM7_Total_Energy_ev	-3884.11205
PM7_Electronic_Energy_ev	-31660.36513
PM7_Dipole_Debye	2.33444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.765
PM7_LUMO_Energy_ev	-0.968
PM7_COSMO_Area_square_ang	388.06
PM7_COSMO_Volue_cubic_ang	444.84
PM7_Electron_Affinity_ev	0.968
PM7_Ionization_Energy_ev	8.765
PM7_Energy_Gap_ev	7.797
PM7_Global_Hardness_ev	3.8985
PM7_Global_Softness_ev	0.25650891368475054
PM7_Chemical_Potential_ev	-4.8665
PM7_Electronigativity_ev	4.8665
PM7_Back_Donation_Energy_ev	-0.974625
PM7_Electrophilicity_ev	3.03742750416827
OPENEYE_Name	5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentanenitrile
SMILES	C(#N)CCCCn1cc(c2c1cccc2)C(=O)c3cccc4c3cccc4
Canonical_SMILES	N#CCCCCn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2
InChI	1/C24H20N2O/c25-15-6-1-7-16-26-17-22(20-12-4-5-14-23(20)26)24(27)21-13-8-10-18-9-2-3-11-19(18)21/h2-5,8-14,17H,1,6-7,16H2
InChI_3D	1S/C24H20N2O/c25-15-6-1-7-16-26-17-22(20-12-4-5-14-23(20)26)24(27)21-13-8-10-18-9-2-3-11-19(18)21/h2-5,8-14,17H,1,6-7,16H2
AuxInfo	1/0/N:22,2,3,4,5,21,23,6,7,10,8,9,11,12,1,24,13,14,15,16,17,18,19,20,25,26,27/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;;s2;s3;s4;d6;s6;s5;;d7s10;d8s14;d9;d11s15;d13s16;d12s16;s17s18;s1;s21;s22;s23;t1;s13s19s24;d20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;/rC:4.2388,6.0722,0;4.9117,-4.3329,0;3.9285,-4.1211,0;;0,1.0058,0;5.6412,-.9355,0;5.5811,-3.5893,0;3.6148,-3.1657,0;.868,-.4978,0;5.9477,-1.8925,0;4.6578,-.725,0;.868,1.5138,0;3.2858,.5023,0;5.2774,-2.6347,0;4.294,-2.4242,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.9298,5.1211,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;4.5478,7.0233,0;2.6938,1.3169,0;2.3336,-2.0067,0;5.0655,-4.8086,0;3.594,-4.4927,0;-.4327,-.2506,0;-.4337,1.2545,0;5.9768,-.5649,0;6.0698,-3.6947,0;3.1261,-3.0605,0;.8677,-.9978,0;6.4364,-1.9979,0;4.5044,-.2491,0;.868,2.0138,0;3.7858,.5023,0;4.4054,4.9666,0;3.4543,5.2756,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;
Duplicates	ChEBI186469
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186469.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186469.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186469.sdf