CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100963_p0_t0 (1016)

Formula C₁₇H₁₉NO₂

MW 269.34

InChIKey KSSROGPLVOHSEN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 3.9491

PSA 60.16

MR 78.4854

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.97888

PM7_Total_Energy_ev -3121.47877

PM7_Electronic_Energy_ev -22745.69385

PM7_Dipole_Debye 1.74153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.878

PM7_LUMO_Energy_ev -1.555

PM7_COSMO_Area_square_ang 290.77

PM7_COSMO_Volue_cubic_ang 332.4

PM7_Electron_Affinity_ev 1.555

PM7_Ionization_Energy_ev 8.878

PM7_Energy_Gap_ev 7.323

PM7_Global_Hardness_ev 3.6615

PM7_Global_Softness_ev 0.27311211252219036

PM7_Chemical_Potential_ev -5.2165

PM7_Electronigativity_ev 5.2165

PM7_Back_Donation_Energy_ev -0.915375

PM7_Electrophilicity_ev 3.715945957940735

OPENEYE_Name 2-amino-3-(cyclohexylmethyl)naphthalene-1,4-dione

SMILES c1ccc2c(c1)C(=O)C(=C(C2=O)N)CC3CCCCC3

Canonical_SMILES NC1=C(CC2CCCCC2)C(=O)c2c(C1=O)cccc2

InChI 1/C17H19NO2/c18-15-14(10-11-6-2-1-3-7-11)16(19)12-8-4-5-9-13(12)17(15)20/h4-5,8-9,11H,1-3,6-7,10,18H2

InChI_3D 1S/C17H19NO2/c18-15-14(10-11-6-2-1-3-7-11)16(19)12-8-4-5-9-13(12)17(15)20/h4-5,8-9,11H,1-3,6-7,10,18H2

AuxInfo 1/0/N:11,12,13,1,2,14,15,3,4,17,16,5,6,9,10,7,8,18,19,20/E:(2,3)(6,7)/rA:39nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;s11;s11;s12;s13;s14s15;s9s16;s10;d7;d8;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;6.5399,-3.2637,0;5.5549,-3.0908,0;7.1865,-2.5008,0;5.2131,-2.1455,0;6.8447,-1.5555,0;5.8562,-1.3731,0;4.3408,-.4979,0;4.3394,1.5081,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;6.9721,-3.515,0;6.3683,-3.7333,0;5.5548,-3.5908,0;5.0624,-3.1771,0;7.6203,-2.2521,0;7.5063,-2.8851,0;4.78,-2.3955,0;4.891,-1.7631,0;6.8477,-1.0555,0;7.3374,-1.4707,0;6.0291,-.9039,0;4.5908,-.0649,0;4.0907,-.9309,0;4.3393,2.0081,0;4.7725,1.2583,0;

Duplicates CHEMBL100963_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100963_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100963_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100963_p0_t0.sdf

Formula	C₁₇H₁₉NO₂
MW	269.34
InChIKey	KSSROGPLVOHSEN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	3.9491
PSA	60.16
MR	78.4854
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.97888
PM7_Total_Energy_ev	-3121.47877
PM7_Electronic_Energy_ev	-22745.69385
PM7_Dipole_Debye	1.74153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.878
PM7_LUMO_Energy_ev	-1.555
PM7_COSMO_Area_square_ang	290.77
PM7_COSMO_Volue_cubic_ang	332.4
PM7_Electron_Affinity_ev	1.555
PM7_Ionization_Energy_ev	8.878
PM7_Energy_Gap_ev	7.323
PM7_Global_Hardness_ev	3.6615
PM7_Global_Softness_ev	0.27311211252219036
PM7_Chemical_Potential_ev	-5.2165
PM7_Electronigativity_ev	5.2165
PM7_Back_Donation_Energy_ev	-0.915375
PM7_Electrophilicity_ev	3.715945957940735
OPENEYE_Name	2-amino-3-(cyclohexylmethyl)naphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)N)CC3CCCCC3
Canonical_SMILES	NC1=C(CC2CCCCC2)C(=O)c2c(C1=O)cccc2
InChI	1/C17H19NO2/c18-15-14(10-11-6-2-1-3-7-11)16(19)12-8-4-5-9-13(12)17(15)20/h4-5,8-9,11H,1-3,6-7,10,18H2
InChI_3D	1S/C17H19NO2/c18-15-14(10-11-6-2-1-3-7-11)16(19)12-8-4-5-9-13(12)17(15)20/h4-5,8-9,11H,1-3,6-7,10,18H2
AuxInfo	1/0/N:11,12,13,1,2,14,15,3,4,17,16,5,6,9,10,7,8,18,19,20/E:(2,3)(6,7)/rA:39nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;s11;s11;s12;s13;s14s15;s9s16;s10;d7;d8;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;6.5399,-3.2637,0;5.5549,-3.0908,0;7.1865,-2.5008,0;5.2131,-2.1455,0;6.8447,-1.5555,0;5.8562,-1.3731,0;4.3408,-.4979,0;4.3394,1.5081,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;6.9721,-3.515,0;6.3683,-3.7333,0;5.5548,-3.5908,0;5.0624,-3.1771,0;7.6203,-2.2521,0;7.5063,-2.8851,0;4.78,-2.3955,0;4.891,-1.7631,0;6.8477,-1.0555,0;7.3374,-1.4707,0;6.0291,-.9039,0;4.5908,-.0649,0;4.0907,-.9309,0;4.3393,2.0081,0;4.7725,1.2583,0;
Duplicates	CHEMBL100963_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100963_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100963_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100963_p0_t0.sdf