CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35918_p7 (11680)

Formula C₁₉H₂₅N₂

MW 281.42

InChIKey BIBZWCCWSCCFBB-UWUYRKNZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 6

Number_Bonds 51

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 3.8209

PSA 16.47

MR 93.3904

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.60916

PM7_Total_Energy_ev -3037.21412

PM7_Electronic_Energy_ev -27301.83299

PM7_Dipole_Debye 8.01608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.196

PM7_LUMO_Energy_ev -3.245

PM7_COSMO_Area_square_ang 281.58

PM7_COSMO_Volue_cubic_ang 354.32

PM7_Electron_Affinity_ev 3.245

PM7_Ionization_Energy_ev 11.196

PM7_Energy_Gap_ev 7.951

PM7_Global_Hardness_ev 3.9755

PM7_Global_Softness_ev 0.2515406867060747

PM7_Chemical_Potential_ev -7.2205

PM7_Electronigativity_ev 7.2205

PM7_Back_Donation_Energy_ev -0.993875

PM7_Electrophilicity_ev 6.557114859766068

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

SMILES c1ccc2c(c1)C34CC[NH+]5C3C6(CCC5)CCC4(N2)CC6

Canonical_SMILES c1ccc2c(c1)[C@]13CC[N@H+]4[C@H]1[C@]1(CCC4)CC[C@@]3(N2)CC1

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/p+1/fC19H25N2/h21H/q+1

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/p+1/t16-,17-,18-,19+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;3.6207,-1.2284,0;

Duplicates ChEBI35918_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35918_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35918_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35918_p7.sdf

Formula	C₁₉H₂₅N₂
MW	281.42
InChIKey	BIBZWCCWSCCFBB-UWUYRKNZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	6
Number_Bonds	51
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	3.8209
PSA	16.47
MR	93.3904
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.60916
PM7_Total_Energy_ev	-3037.21412
PM7_Electronic_Energy_ev	-27301.83299
PM7_Dipole_Debye	8.01608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.196
PM7_LUMO_Energy_ev	-3.245
PM7_COSMO_Area_square_ang	281.58
PM7_COSMO_Volue_cubic_ang	354.32
PM7_Electron_Affinity_ev	3.245
PM7_Ionization_Energy_ev	11.196
PM7_Energy_Gap_ev	7.951
PM7_Global_Hardness_ev	3.9755
PM7_Global_Softness_ev	0.2515406867060747
PM7_Chemical_Potential_ev	-7.2205
PM7_Electronigativity_ev	7.2205
PM7_Back_Donation_Energy_ev	-0.993875
PM7_Electrophilicity_ev	6.557114859766068
OPENEYE_Name	(9~{R},12~{S},21~{S})-2-aza-12-azoniahexacyclo[14.2.2.1^{9,12}.0^{1,9}.0^{3,8}.0^{16,21}]henicosa-3,5,7-triene
SMILES	c1ccc2c(c1)C34CC[NH+]5C3C6(CCC5)CCC4(N2)CC6
Canonical_SMILES	c1ccc2c(c1)[C@]13CC[N@H+]4[C@H]1[C@]1(CCC4)CC[C@@]3(N2)CC1
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/p+1/fC19H25N2/h21H/q+1
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/p+1/t16-,17-,18-,19+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;3.6207,-1.2284,0;
Duplicates	ChEBI35918_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35918_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35918_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35918_p7.sdf