CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35918_p0 (11679)

Formula C₁₉H₂₄N₂

MW 280.41

InChIKey BIBZWCCWSCCFBB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 6

Number_Bonds 50

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 2

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 3.45

logP 3.6067

PSA 15.27

MR 92.4277

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.17436

PM7_Total_Energy_ev -3029.68577

PM7_Electronic_Energy_ev -26870.58913

PM7_Dipole_Debye 1.71608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.141

PM7_LUMO_Energy_ev 0.432

PM7_COSMO_Area_square_ang 280.16

PM7_COSMO_Volue_cubic_ang 350.65

PM7_Electron_Affinity_ev -0.432

PM7_Ionization_Energy_ev 8.141

PM7_Energy_Gap_ev 8.573

PM7_Global_Hardness_ev 4.2865

PM7_Global_Softness_ev 0.23329056339671062

PM7_Chemical_Potential_ev -3.8545

PM7_Electronigativity_ev 3.8545

PM7_Back_Donation_Energy_ev -1.071625

PM7_Electrophilicity_ev 1.7330188090516738

OPENEYE_Name (9~{R},12~{S},21~{S})-2,12-diazahexacyclo[14.2.2.1^{9,12}.0^{1,9}.0^{3,8}.0^{16,21}]henicosa-3,5,7-triene

SMILES c1ccc2c(c1)C34CCN5C3C6(CCC5)CCC4(N2)CC6

Canonical_SMILES C1CN2CC[C@]34[C@@H]2[C@@]2(C1)CC[C@@]4(CC2)Nc1c3cccc1

InChI 1/C19H24N2/c1-2-5-15-14(4-1)19-11-13-21-12-3-6-17(16(19)21)7-9-18(19,20-15)10-8-17/h1-2,4-5,16,20H,3,6-13H2

InChI_3D 1S/C19H24N2/c1-2-5-15-14(4-1)19-11-13-21-12-3-6-17(16(19)21)7-9-18(19,20-15)10-8-17/h1-2,4-5,16,20H,3,6-13H2/t16-,17-,18-,19+/m0/s1

AuxInfo 1/0/N:1,2,7,3,4,8,9,10,11,12,13,14,15,5,6,16,18,19,17,20,21/E:(7,8)(9,10)/rA:45cCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s9;s10;;s7;s13;;s5s13s16;s8s9s10s16;s11s12s17;s6s19;s14s15s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s20;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;5.1143,.3273,0;4.3052,.9151,0;2.5827,1.0962,0;.5465,-1.7064,0;1.6691,.6894,0;.6511,-.7118,0;2.7872,-2.025,0;5.0097,-.6672,0;3.7872,-2.025,0;3.2872,-.4862,0;2.4781,-1.0739,0;3.3917,.5084,0;1.5646,-.3051,0;1.8736,.646,0;4.0962,-1.0739,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;5.3334,.7767,0;5.5949,.1895,0;4.0256,1.3296,0;4.6649,1.2624,0;2.3031,1.5107,0;2.9423,1.4435,0;.3273,-2.1558,0;.0659,-1.5685,0;1.1703,.6545,0;1.5482,1.1746,0;.1523,-.7467,0;.5301,-.2267,0;2.8394,-2.5223,0;2.2981,-2.1289,0;5.5085,-.6323,0;5.1307,-1.1523,0;4.2762,-2.1289,0;3.7349,-2.5223,0;3.7627,-.3316,0;1.5797,1.0505,0;

Duplicates ChEBI35918_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35918_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35918_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35918_p0.sdf

Formula	C₁₉H₂₄N₂
MW	280.41
InChIKey	BIBZWCCWSCCFBB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	6
Number_Bonds	50
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	2
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	3.45
logP	3.6067
PSA	15.27
MR	92.4277
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.17436
PM7_Total_Energy_ev	-3029.68577
PM7_Electronic_Energy_ev	-26870.58913
PM7_Dipole_Debye	1.71608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.141
PM7_LUMO_Energy_ev	0.432
PM7_COSMO_Area_square_ang	280.16
PM7_COSMO_Volue_cubic_ang	350.65
PM7_Electron_Affinity_ev	-0.432
PM7_Ionization_Energy_ev	8.141
PM7_Energy_Gap_ev	8.573
PM7_Global_Hardness_ev	4.2865
PM7_Global_Softness_ev	0.23329056339671062
PM7_Chemical_Potential_ev	-3.8545
PM7_Electronigativity_ev	3.8545
PM7_Back_Donation_Energy_ev	-1.071625
PM7_Electrophilicity_ev	1.7330188090516738
OPENEYE_Name	(9~{R},12~{S},21~{S})-2,12-diazahexacyclo[14.2.2.1^{9,12}.0^{1,9}.0^{3,8}.0^{16,21}]henicosa-3,5,7-triene
SMILES	c1ccc2c(c1)C34CCN5C3C6(CCC5)CCC4(N2)CC6
Canonical_SMILES	C1CN2CC[C@]34[C@@H]2[C@@]2(C1)CC[C@@]4(CC2)Nc1c3cccc1
InChI	1/C19H24N2/c1-2-5-15-14(4-1)19-11-13-21-12-3-6-17(16(19)21)7-9-18(19,20-15)10-8-17/h1-2,4-5,16,20H,3,6-13H2
InChI_3D	1S/C19H24N2/c1-2-5-15-14(4-1)19-11-13-21-12-3-6-17(16(19)21)7-9-18(19,20-15)10-8-17/h1-2,4-5,16,20H,3,6-13H2/t16-,17-,18-,19+/m0/s1
AuxInfo	1/0/N:1,2,7,3,4,8,9,10,11,12,13,14,15,5,6,16,18,19,17,20,21/E:(7,8)(9,10)/rA:45cCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s9;s10;;s7;s13;;s5s13s16;s8s9s10s16;s11s12s17;s6s19;s14s15s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s20;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;5.1143,.3273,0;4.3052,.9151,0;2.5827,1.0962,0;.5465,-1.7064,0;1.6691,.6894,0;.6511,-.7118,0;2.7872,-2.025,0;5.0097,-.6672,0;3.7872,-2.025,0;3.2872,-.4862,0;2.4781,-1.0739,0;3.3917,.5084,0;1.5646,-.3051,0;1.8736,.646,0;4.0962,-1.0739,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;5.3334,.7767,0;5.5949,.1895,0;4.0256,1.3296,0;4.6649,1.2624,0;2.3031,1.5107,0;2.9423,1.4435,0;.3273,-2.1558,0;.0659,-1.5685,0;1.1703,.6545,0;1.5482,1.1746,0;.1523,-.7467,0;.5301,-.2267,0;2.8394,-2.5223,0;2.2981,-2.1289,0;5.5085,-.6323,0;5.1307,-1.1523,0;4.2762,-2.1289,0;3.7349,-2.5223,0;3.7627,-.3316,0;1.5797,1.0505,0;
Duplicates	ChEBI35918_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35918_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35918_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35918_p0.sdf