CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6738 (3018)

Formula C₂₂H₂₁NO₂

MW 331.41

InChIKey DNBWHNVLJOVDJI-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 4.6131

PSA 42.09

MR 103.071

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.42661

PM7_Total_Energy_ev -3761.54424

PM7_Electronic_Energy_ev -30450.74171

PM7_Dipole_Debye 3.85786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.148

PM7_LUMO_Energy_ev -0.335

PM7_COSMO_Area_square_ang 346.19

PM7_COSMO_Volue_cubic_ang 402.95

PM7_Electron_Affinity_ev 0.335

PM7_Ionization_Energy_ev 8.148

PM7_Energy_Gap_ev 7.813

PM7_Global_Hardness_ev 3.9065

PM7_Global_Softness_ev 0.2559836170485089

PM7_Chemical_Potential_ev -4.2415

PM7_Electronigativity_ev 4.2415

PM7_Back_Donation_Energy_ev -0.976625

PM7_Electrophilicity_ev 2.3026138807116343

OPENEYE_Name 2-methoxy-3-methyl-7-phenyl-4,9,10,11-tetrahydrocyclohepta[f]quinolin-1-one

SMILES c1ccc(cc1)C2=CCCCc3c2ccc4c3c(=O)c(c([nH]4)C)OC

Canonical_SMILES COc1c(C)[nH]c2c(c1=O)c1CCCC=C(c1cc2)c1ccccc1

InChI 1/C22H21NO2/c1-14-22(25-2)21(24)20-18-11-7-6-10-16(15-8-4-3-5-9-15)17(18)12-13-19(20)23-14/h3-5,8-10,12-13H,6-7,11H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H21NO2/c1-14-22(25-2)21(24)20-18-11-7-6-10-16(15-8-4-3-5-9-15)17(18)12-13-19(20)23-14/h3-5,8-10,12-13H,6-7,11H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:21,22,1,2,3,19,20,4,5,13,18,6,7,17,8,14,9,11,12,10,15,16,23,24,25/E:(4,5)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;d9s10;s7d10;;s8s9d13;s10;s15;d16;s11;s13;s18s19;s17;;s12s17;d15;s16s22;s1;s2;s3;s4;s5;s6;s7;s13;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.634,3.5141,0;2.5896,3.8089,0;0,2.0104,0;.901,4.1943,0;2.0791,5.464,0;1.1235,5.1692,0;2.8121,4.7838,0;-.901,4.1943,0;0,3.7604,0;2.3016,6.4389,0;3.2572,6.7337,0;3.9902,6.0535,0;.5,5.951,0;-1.1235,5.1692,0;-.5,5.951,0;4.9458,6.3482,0;4.6021,8.7345,0;3.7677,5.0785,0;1.5685,7.1191,0;3.6466,8.4398,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.5228,3.0266,0;2.9561,3.4688,0;-1.2919,3.8825,0;.3887,6.4385,0;.9505,6.168,0;-1.574,4.9523,0;-1.4352,5.5601,0;-.9505,6.168,0;-.3887,6.4385,0;4.7984,6.826,0;5.0932,5.8704,0;5.4236,6.4956,0;4.7495,8.2567,0;4.4548,9.2123,0;5.0799,8.8819,0;4.1342,4.7385,0;

Duplicates ChEBI6738

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6738.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6738.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6738.sdf

Formula	C₂₂H₂₁NO₂
MW	331.41
InChIKey	DNBWHNVLJOVDJI-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	4.6131
PSA	42.09
MR	103.071
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.42661
PM7_Total_Energy_ev	-3761.54424
PM7_Electronic_Energy_ev	-30450.74171
PM7_Dipole_Debye	3.85786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.148
PM7_LUMO_Energy_ev	-0.335
PM7_COSMO_Area_square_ang	346.19
PM7_COSMO_Volue_cubic_ang	402.95
PM7_Electron_Affinity_ev	0.335
PM7_Ionization_Energy_ev	8.148
PM7_Energy_Gap_ev	7.813
PM7_Global_Hardness_ev	3.9065
PM7_Global_Softness_ev	0.2559836170485089
PM7_Chemical_Potential_ev	-4.2415
PM7_Electronigativity_ev	4.2415
PM7_Back_Donation_Energy_ev	-0.976625
PM7_Electrophilicity_ev	2.3026138807116343
OPENEYE_Name	2-methoxy-3-methyl-7-phenyl-4,9,10,11-tetrahydrocyclohepta[f]quinolin-1-one
SMILES	c1ccc(cc1)C2=CCCCc3c2ccc4c3c(=O)c(c([nH]4)C)OC
Canonical_SMILES	COc1c(C)[nH]c2c(c1=O)c1CCCC=C(c1cc2)c1ccccc1
InChI	1/C22H21NO2/c1-14-22(25-2)21(24)20-18-11-7-6-10-16(15-8-4-3-5-9-15)17(18)12-13-19(20)23-14/h3-5,8-10,12-13H,6-7,11H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H21NO2/c1-14-22(25-2)21(24)20-18-11-7-6-10-16(15-8-4-3-5-9-15)17(18)12-13-19(20)23-14/h3-5,8-10,12-13H,6-7,11H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:21,22,1,2,3,19,20,4,5,13,18,6,7,17,8,14,9,11,12,10,15,16,23,24,25/E:(4,5)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;d9s10;s7d10;;s8s9d13;s10;s15;d16;s11;s13;s18s19;s17;;s12s17;d15;s16s22;s1;s2;s3;s4;s5;s6;s7;s13;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.634,3.5141,0;2.5896,3.8089,0;0,2.0104,0;.901,4.1943,0;2.0791,5.464,0;1.1235,5.1692,0;2.8121,4.7838,0;-.901,4.1943,0;0,3.7604,0;2.3016,6.4389,0;3.2572,6.7337,0;3.9902,6.0535,0;.5,5.951,0;-1.1235,5.1692,0;-.5,5.951,0;4.9458,6.3482,0;4.6021,8.7345,0;3.7677,5.0785,0;1.5685,7.1191,0;3.6466,8.4398,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.5228,3.0266,0;2.9561,3.4688,0;-1.2919,3.8825,0;.3887,6.4385,0;.9505,6.168,0;-1.574,4.9523,0;-1.4352,5.5601,0;-.9505,6.168,0;-.3887,6.4385,0;4.7984,6.826,0;5.0932,5.8704,0;5.4236,6.4956,0;4.7495,8.2567,0;4.4548,9.2123,0;5.0799,8.8819,0;4.1342,4.7385,0;
Duplicates	ChEBI6738
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6738.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6738.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6738.sdf