CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6591_p7 (2919)

Formula C₁₆H₂₃N₂

MW 243.37

InChIKey JJPMUZRSJKMFRK-WWSKPDFCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.4217

PSA 29.5

MR 78.6524

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.01219

PM7_Total_Energy_ev -2642.54768

PM7_Electronic_Energy_ev -21695.03253

PM7_Dipole_Debye 9.41802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.056

PM7_LUMO_Energy_ev -3.656

PM7_COSMO_Area_square_ang 261.92

PM7_COSMO_Volue_cubic_ang 314.75

PM7_Electron_Affinity_ev 3.656

PM7_Ionization_Energy_ev 13.056

PM7_Energy_Gap_ev 9.4

PM7_Global_Hardness_ev 4.7

PM7_Global_Softness_ev 0.2127659574468085

PM7_Chemical_Potential_ev -8.356

PM7_Electronigativity_ev 8.356

PM7_Back_Donation_Energy_ev -1.175

PM7_Electrophilicity_ev 7.427950638297872

OPENEYE_Name (1~{R},9~{S},10~{R},16~{R})-16-methyl-6-aza-14-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene

SMILES c1cc2c(nc1)CC3CC(CC24C3CCC[NH2+]4)C

Canonical_SMILES C[C@@H]1C[C@H]2Cc3c([C@@]4(C1)[C@@H]2CCC[NH2+]4)cccn3

InChI 1/C16H22N2/c1-11-8-12-9-15-14(5-2-6-17-15)16(10-11)13(12)4-3-7-18-16/h2,5-6,11-13,18H,3-4,7-10H2,1H3/p+1/fC16H23N2/h18H/q+1

InChI_3D 1S/C16H22N2/c1-11-8-12-9-15-14(5-2-6-17-15)16(10-11)13(12)4-3-7-18-16/h2,5-6,11-13,18H,3-4,7-10H2,1H3/p+1/t11-,12+,13-,16-/m1/s1

AuxInfo 1/1/N:16,1,7,8,2,3,11,9,6,10,14,12,13,4,5,15,17,18/F:m/rA:41cCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;s5;;s7;;;s7;s6s9;s8s12;s9s10;s4s10s13;s14;d3s5;s11s15;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s18;s18;/rC:.5222,-.8983,0;1.5633,-.8971,0;;2.0744,.0043,0;1.5521,.9024,0;2.0743,1.7953,0;5.033,.5095,0;4.5186,1.4084,0;2.0743,2.8239,0;2.0743,1.033,0;4.5147,-.3846,0;2.9436,2.2895,0;3.4878,1.4053,0;1.5521,1.931,0;2.9694,.5112,0;.2146,3.0595,0;.5188,.8993,0;3.4818,-.38,0;.2731,-1.3318,0;1.8152,-1.329,0;-.5,-.0008,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;4.4314,1.9007,0;4.9887,1.5787,0;1.6446,3.0795,0;2.333,3.2518,0;1.9866,.5407,0;1.582,.9458,0;4.9841,-.5569,0;4.4261,-.8767,0;3.2971,2.6431,0;3.7381,.9724,0;1.1691,1.6095,0;.537,3.4416,0;-.1079,2.6773,0;-.1676,3.3819,0;3.5669,-.8727,0;3.0115,-.5497,0;

Duplicates ChEBI6591_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6591_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6591_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6591_p7.sdf

Formula	C₁₆H₂₃N₂
MW	243.37
InChIKey	JJPMUZRSJKMFRK-WWSKPDFCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.4217
PSA	29.5
MR	78.6524
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.01219
PM7_Total_Energy_ev	-2642.54768
PM7_Electronic_Energy_ev	-21695.03253
PM7_Dipole_Debye	9.41802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.056
PM7_LUMO_Energy_ev	-3.656
PM7_COSMO_Area_square_ang	261.92
PM7_COSMO_Volue_cubic_ang	314.75
PM7_Electron_Affinity_ev	3.656
PM7_Ionization_Energy_ev	13.056
PM7_Energy_Gap_ev	9.4
PM7_Global_Hardness_ev	4.7
PM7_Global_Softness_ev	0.2127659574468085
PM7_Chemical_Potential_ev	-8.356
PM7_Electronigativity_ev	8.356
PM7_Back_Donation_Energy_ev	-1.175
PM7_Electrophilicity_ev	7.427950638297872
OPENEYE_Name	(1~{R},9~{S},10~{R},16~{R})-16-methyl-6-aza-14-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene
SMILES	c1cc2c(nc1)CC3CC(CC24C3CCC[NH2+]4)C
Canonical_SMILES	C[C@@H]1C[C@H]2Cc3c([C@@]4(C1)[C@@H]2CCC[NH2+]4)cccn3
InChI	1/C16H22N2/c1-11-8-12-9-15-14(5-2-6-17-15)16(10-11)13(12)4-3-7-18-16/h2,5-6,11-13,18H,3-4,7-10H2,1H3/p+1/fC16H23N2/h18H/q+1
InChI_3D	1S/C16H22N2/c1-11-8-12-9-15-14(5-2-6-17-15)16(10-11)13(12)4-3-7-18-16/h2,5-6,11-13,18H,3-4,7-10H2,1H3/p+1/t11-,12+,13-,16-/m1/s1
AuxInfo	1/1/N:16,1,7,8,2,3,11,9,6,10,14,12,13,4,5,15,17,18/F:m/rA:41cCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;s5;;s7;;;s7;s6s9;s8s12;s9s10;s4s10s13;s14;d3s5;s11s15;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s18;s18;/rC:.5222,-.8983,0;1.5633,-.8971,0;;2.0744,.0043,0;1.5521,.9024,0;2.0743,1.7953,0;5.033,.5095,0;4.5186,1.4084,0;2.0743,2.8239,0;2.0743,1.033,0;4.5147,-.3846,0;2.9436,2.2895,0;3.4878,1.4053,0;1.5521,1.931,0;2.9694,.5112,0;.2146,3.0595,0;.5188,.8993,0;3.4818,-.38,0;.2731,-1.3318,0;1.8152,-1.329,0;-.5,-.0008,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;4.4314,1.9007,0;4.9887,1.5787,0;1.6446,3.0795,0;2.333,3.2518,0;1.9866,.5407,0;1.582,.9458,0;4.9841,-.5569,0;4.4261,-.8767,0;3.2971,2.6431,0;3.7381,.9724,0;1.1691,1.6095,0;.537,3.4416,0;-.1079,2.6773,0;-.1676,3.3819,0;3.5669,-.8727,0;3.0115,-.5497,0;
Duplicates	ChEBI6591_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6591_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6591_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6591_p7.sdf