CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188043_s0_p7 (102408)

Formula C₁₇H₁₉N₂

MW 251.35

InChIKey ZBILSSSEXRZGKS-ICCYFNRRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 3.3497

PSA 19.85

MR 86.2614

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 211.17624

PM7_Total_Energy_ev -2709.56449

PM7_Electronic_Energy_ev -21020.4655

PM7_Dipole_Debye 11.91736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.319

PM7_LUMO_Energy_ev -3.705

PM7_COSMO_Area_square_ang 271.07

PM7_COSMO_Volue_cubic_ang 314.87

PM7_Electron_Affinity_ev 3.705

PM7_Ionization_Energy_ev 11.319

PM7_Energy_Gap_ev 7.614

PM7_Global_Hardness_ev 3.807

PM7_Global_Softness_ev 0.2626740215392698

PM7_Chemical_Potential_ev -7.512

PM7_Electronigativity_ev 7.512

PM7_Back_Donation_Energy_ev -0.95175

PM7_Electrophilicity_ev 7.411366430260047

OPENEYE_Name (2~{S},7~{R})-2-aza-5-azoniatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaene

SMILES c1ccc2c(c1)Cc3ccccc3N4C2C[NH2+]CC4

Canonical_SMILES c1ccc2c(c1)Cc1ccccc1[C@H]1N2CC[NH2+]C1

InChI 1/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2/p+1/fC17H19N2/h18H/q+1

InChI_3D 1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2/p+1/t17-/m0/s1

AuxInfo 1/1/N:1,3,2,4,5,7,6,8,14,15,13,16,9,11,10,12,17,18,19/F:m/rA:38cCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9s11;;s14;;s10s16;s14s16;s12s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;/rC:;-.2319,.986,0;5.2314,.0433,0;5.4423,1.0288,0;.9712,-.2948,0;.5074,1.6773,0;4.2724,-.2641,0;4.6939,1.7071,0;1.7038,.4006,0;1.472,1.3866,0;3.5284,.4074,0;3.7392,1.3931,0;2.6192,-.0318,0;3.1042,3.9206,0;3.6067,3.0505,0;1.5956,3.0447,0;2.1035,2.1801,0;2.0986,3.9177,0;3.1091,2.183,0;-.3646,-.3421,0;-.7105,1.1309,0;5.6021,-.2923,0;5.9182,1.1822,0;1.0863,-.7814,0;.3936,2.1642,0;4.1672,-.7529,0;4.7978,2.1962,0;2.9322,-.4217,0;2.3096,-.4244,0;3.0164,4.4128,0;3.5739,4.0921,0;3.9894,3.3723,0;3.9903,2.7298,0;1.2143,2.7213,0;1.2116,3.3649,0;2.3512,2.6144,0;1.6285,4.088,0;2.1843,4.4103,0;

Duplicates ChEBI188043_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188043_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188043_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188043_s0_p7.sdf

Formula	C₁₇H₁₉N₂
MW	251.35
InChIKey	ZBILSSSEXRZGKS-ICCYFNRRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	3.3497
PSA	19.85
MR	86.2614
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	211.17624
PM7_Total_Energy_ev	-2709.56449
PM7_Electronic_Energy_ev	-21020.4655
PM7_Dipole_Debye	11.91736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.319
PM7_LUMO_Energy_ev	-3.705
PM7_COSMO_Area_square_ang	271.07
PM7_COSMO_Volue_cubic_ang	314.87
PM7_Electron_Affinity_ev	3.705
PM7_Ionization_Energy_ev	11.319
PM7_Energy_Gap_ev	7.614
PM7_Global_Hardness_ev	3.807
PM7_Global_Softness_ev	0.2626740215392698
PM7_Chemical_Potential_ev	-7.512
PM7_Electronigativity_ev	7.512
PM7_Back_Donation_Energy_ev	-0.95175
PM7_Electrophilicity_ev	7.411366430260047
OPENEYE_Name	(2~{S},7~{R})-2-aza-5-azoniatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaene
SMILES	c1ccc2c(c1)Cc3ccccc3N4C2C[NH2+]CC4
Canonical_SMILES	c1ccc2c(c1)Cc1ccccc1[C@H]1N2CC[NH2+]C1
InChI	1/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2/p+1/fC17H19N2/h18H/q+1
InChI_3D	1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2/p+1/t17-/m0/s1
AuxInfo	1/1/N:1,3,2,4,5,7,6,8,14,15,13,16,9,11,10,12,17,18,19/F:m/rA:38cCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9s11;;s14;;s10s16;s14s16;s12s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;/rC:;-.2319,.986,0;5.2314,.0433,0;5.4423,1.0288,0;.9712,-.2948,0;.5074,1.6773,0;4.2724,-.2641,0;4.6939,1.7071,0;1.7038,.4006,0;1.472,1.3866,0;3.5284,.4074,0;3.7392,1.3931,0;2.6192,-.0318,0;3.1042,3.9206,0;3.6067,3.0505,0;1.5956,3.0447,0;2.1035,2.1801,0;2.0986,3.9177,0;3.1091,2.183,0;-.3646,-.3421,0;-.7105,1.1309,0;5.6021,-.2923,0;5.9182,1.1822,0;1.0863,-.7814,0;.3936,2.1642,0;4.1672,-.7529,0;4.7978,2.1962,0;2.9322,-.4217,0;2.3096,-.4244,0;3.0164,4.4128,0;3.5739,4.0921,0;3.9894,3.3723,0;3.9903,2.7298,0;1.2143,2.7213,0;1.2116,3.3649,0;2.3512,2.6144,0;1.6285,4.088,0;2.1843,4.4103,0;
Duplicates	ChEBI188043_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188043_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188043_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188043_s0_p7.sdf