CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35948_p0 (11700)

Formula C₁₉H₂₆N₂

MW 282.43

InChIKey KNZUAMRYQXIWSR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.5645

PSA 15.27

MR 94.7637

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.96797

PM7_Total_Energy_ev -3057.20773

PM7_Electronic_Energy_ev -27075.96049

PM7_Dipole_Debye 2.4877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.053

PM7_LUMO_Energy_ev 0.416

PM7_COSMO_Area_square_ang 293.82

PM7_COSMO_Volue_cubic_ang 362.44

PM7_Electron_Affinity_ev -0.416

PM7_Ionization_Energy_ev 8.053

PM7_Energy_Gap_ev 8.469

PM7_Global_Hardness_ev 4.2345

PM7_Global_Softness_ev 0.2361553902467824

PM7_Chemical_Potential_ev -3.8185

PM7_Electronigativity_ev 3.8185

PM7_Back_Donation_Energy_ev -1.058625

PM7_Electrophilicity_ev 1.7216840536072735

OPENEYE_Name (1~{S},9~{S},10~{R},11~{S},12~{S},14~{S},17~{S})-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadeca-2,4,6-triene

SMILES c1ccc2c(c1)C34CCN5C3CC(C(C5)CC)C(C4N2)C

Canonical_SMILES CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H](C)[C@@H]3Nc1c4cccc1

InChI 1/C19H26N2/c1-3-13-11-21-9-8-19-15-6-4-5-7-16(15)20-18(19)12(2)14(13)10-17(19)21/h4-7,12-14,17-18,20H,3,8-11H2,1-2H3

InChI_3D 1S/C19H26N2/c1-3-13-11-21-9-8-19-15-6-4-5-7-16(15)20-18(19)12(2)14(13)10-17(19)21/h4-7,12-14,17-18,20H,3,8-11H2,1-2H3/t12-,13-,14-,17+,18+,19-/m1/s1

AuxInfo 1/0/N:18,17,19,1,2,3,4,7,9,8,10,13,12,11,5,6,14,15,16,20,21/rA:47cCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;s8;s10s11;s11;s8;s13;s5s7s14s15;s13;;s12s18;s6s15;s9s10s14;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;1,1.7321,0;1.6691,.4862,0;4.2653,.6941,0;1.9781,-.4649,0;3.6473,-1.2081,0;4.9344,-.0491,0;4.6254,-1.0001,0;5.9126,.1588,0;4.5743,1.6451,0;6.2216,1.1099,0;2.4781,1.0739,0;7.6456,-.0847,0;4.7214,-3.7485,0;4.6865,-2.7491,0;7.1352,1.5166,0;2.9781,-.4649,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;1.2124,.2828,0;1.4191,.9192,0;3.9575,.3001,0;3.8238,.9288,0;2.0304,-.9622,0;1.4891,-.5689,0;3.8346,-1.6716,0;3.2233,-1.473,0;4.4454,-.153,0;5.1206,-1.0697,0;5.93,-.3409,0;4.3243,2.0781,0;5.7325,1.0059,0;7.576,-.5799,0;7.7151,.4104,0;8.1407,-.1543,0;4.2217,-3.7659,0;4.7388,-4.2482,0;5.2211,-3.731,0;5.1862,-2.7316,0;4.1868,-2.7665,0;7.5682,1.2666,0;

Duplicates ChEBI35948_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35948_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35948_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35948_p0.sdf

Formula	C₁₉H₂₆N₂
MW	282.43
InChIKey	KNZUAMRYQXIWSR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.5645
PSA	15.27
MR	94.7637
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.96797
PM7_Total_Energy_ev	-3057.20773
PM7_Electronic_Energy_ev	-27075.96049
PM7_Dipole_Debye	2.4877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.053
PM7_LUMO_Energy_ev	0.416
PM7_COSMO_Area_square_ang	293.82
PM7_COSMO_Volue_cubic_ang	362.44
PM7_Electron_Affinity_ev	-0.416
PM7_Ionization_Energy_ev	8.053
PM7_Energy_Gap_ev	8.469
PM7_Global_Hardness_ev	4.2345
PM7_Global_Softness_ev	0.2361553902467824
PM7_Chemical_Potential_ev	-3.8185
PM7_Electronigativity_ev	3.8185
PM7_Back_Donation_Energy_ev	-1.058625
PM7_Electrophilicity_ev	1.7216840536072735
OPENEYE_Name	(1~{S},9~{S},10~{R},11~{S},12~{S},14~{S},17~{S})-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadeca-2,4,6-triene
SMILES	c1ccc2c(c1)C34CCN5C3CC(C(C5)CC)C(C4N2)C
Canonical_SMILES	CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H](C)[C@@H]3Nc1c4cccc1
InChI	1/C19H26N2/c1-3-13-11-21-9-8-19-15-6-4-5-7-16(15)20-18(19)12(2)14(13)10-17(19)21/h4-7,12-14,17-18,20H,3,8-11H2,1-2H3
InChI_3D	1S/C19H26N2/c1-3-13-11-21-9-8-19-15-6-4-5-7-16(15)20-18(19)12(2)14(13)10-17(19)21/h4-7,12-14,17-18,20H,3,8-11H2,1-2H3/t12-,13-,14-,17+,18+,19-/m1/s1
AuxInfo	1/0/N:18,17,19,1,2,3,4,7,9,8,10,13,12,11,5,6,14,15,16,20,21/rA:47cCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;s8;s10s11;s11;s8;s13;s5s7s14s15;s13;;s12s18;s6s15;s9s10s14;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;1,1.7321,0;1.6691,.4862,0;4.2653,.6941,0;1.9781,-.4649,0;3.6473,-1.2081,0;4.9344,-.0491,0;4.6254,-1.0001,0;5.9126,.1588,0;4.5743,1.6451,0;6.2216,1.1099,0;2.4781,1.0739,0;7.6456,-.0847,0;4.7214,-3.7485,0;4.6865,-2.7491,0;7.1352,1.5166,0;2.9781,-.4649,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;1.2124,.2828,0;1.4191,.9192,0;3.9575,.3001,0;3.8238,.9288,0;2.0304,-.9622,0;1.4891,-.5689,0;3.8346,-1.6716,0;3.2233,-1.473,0;4.4454,-.153,0;5.1206,-1.0697,0;5.93,-.3409,0;4.3243,2.0781,0;5.7325,1.0059,0;7.576,-.5799,0;7.7151,.4104,0;8.1407,-.1543,0;4.2217,-3.7659,0;4.7388,-4.2482,0;5.2211,-3.731,0;5.1862,-2.7316,0;4.1868,-2.7665,0;7.5682,1.2666,0;
Duplicates	ChEBI35948_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35948_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35948_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35948_p0.sdf