CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100963_p7_t0 (1017)

Formula C₁₇H₂₀NO₂

MW 270.35

InChIKey KSSROGPLVOHSEN-XZYAJLMVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 2.532

PSA 61.78

MR 79.7431

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.12651

PM7_Total_Energy_ev -3127.92486

PM7_Electronic_Energy_ev -23135.24815

PM7_Dipole_Debye 7.43664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.368

PM7_LUMO_Energy_ev -5.644

PM7_COSMO_Area_square_ang 292.27

PM7_COSMO_Volue_cubic_ang 333.57

PM7_Electron_Affinity_ev 5.644

PM7_Ionization_Energy_ev 13.368

PM7_Energy_Gap_ev 7.724

PM7_Global_Hardness_ev 3.862

PM7_Global_Softness_ev 0.2589331952356292

PM7_Chemical_Potential_ev -9.506

PM7_Electronigativity_ev 9.506

PM7_Back_Donation_Energy_ev -0.9655

PM7_Electrophilicity_ev 11.699124287933714

OPENEYE_Name [3-(cyclohexylmethyl)-1,4-dioxo-2-naphthyl]ammonium

SMILES c1ccc2c(c1)C(=O)C(=C(C2=O)[NH3+])CC3CCCCC3

Canonical_SMILES O=C1c2ccccc2C(=O)C(=C1CC1CCCCC1)[NH3+]

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/p+1/fC17H20NO2/h18H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/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;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;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;

Duplicates CHEMBL100963_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100963_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100963_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100963_p7_t0.sdf

Formula	C₁₇H₂₀NO₂
MW	270.35
InChIKey	KSSROGPLVOHSEN-XZYAJLMVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	2.532
PSA	61.78
MR	79.7431
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.12651
PM7_Total_Energy_ev	-3127.92486
PM7_Electronic_Energy_ev	-23135.24815
PM7_Dipole_Debye	7.43664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.368
PM7_LUMO_Energy_ev	-5.644
PM7_COSMO_Area_square_ang	292.27
PM7_COSMO_Volue_cubic_ang	333.57
PM7_Electron_Affinity_ev	5.644
PM7_Ionization_Energy_ev	13.368
PM7_Energy_Gap_ev	7.724
PM7_Global_Hardness_ev	3.862
PM7_Global_Softness_ev	0.2589331952356292
PM7_Chemical_Potential_ev	-9.506
PM7_Electronigativity_ev	9.506
PM7_Back_Donation_Energy_ev	-0.9655
PM7_Electrophilicity_ev	11.699124287933714
OPENEYE_Name	[3-(cyclohexylmethyl)-1,4-dioxo-2-naphthyl]ammonium
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)[NH3+])CC3CCCCC3
Canonical_SMILES	O=C1c2ccccc2C(=O)C(=C1CC1CCCCC1)[NH3+]
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/p+1/fC17H20NO2/h18H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/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;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;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;
Duplicates	CHEMBL100963_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100963_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100963_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100963_p7_t0.sdf