CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36312_p7 (11787)

Formula C₁₉H₂₃N₂

MW 279.4

InChIKey IYHCUPNFCQEQJQ-UUAIGKDRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 4

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 3.11

logP 4.2037

PSA 20.23

MR 92.4514

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.53824

PM7_Total_Energy_ev -3010.1108

PM7_Electronic_Energy_ev -25065.45352

PM7_Dipole_Debye 6.9086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.332

PM7_LUMO_Energy_ev -3.349

PM7_COSMO_Area_square_ang 301.28

PM7_COSMO_Volue_cubic_ang 355.73

PM7_Electron_Affinity_ev 3.349

PM7_Ionization_Energy_ev 11.332

PM7_Energy_Gap_ev 7.983

PM7_Global_Hardness_ev 3.9915

PM7_Global_Softness_ev 0.2505323813102844

PM7_Chemical_Potential_ev -7.3405

PM7_Electronigativity_ev 7.3405

PM7_Back_Donation_Energy_ev -0.997875

PM7_Electrophilicity_ev 6.749710666416134

OPENEYE_Name (1~{S},12~{S},13~{R},14~{R},15~{E},17~{R})-15-ethylidene-13-methyl-3-aza-17-azoniapentacyclo[12.3.1.0^{2,10}.0^{4,9}.0^{12,17}]octadeca-2(10),4,6,8-tetraene

SMILES c1ccc2c(c1)c3c([nH]2)C4CC5C(=CC)C[NH+]4C(C3)C5C

Canonical_SMILES C/C=C1/C[N@@H+]2[C@@H]3[C@@H]([C@H]1C[C@H]2c1c(C3)c2c([nH]1)cccc2)C

InChI 1/C19H22N2/c1-3-12-10-21-17-9-15-13-6-4-5-7-16(13)20-19(15)18(21)8-14(12)11(17)2/h3-7,11,14,17-18,20H,8-10H2,1-2H3/p+1/fC19H23N2/h21H/q+1

InChI_3D 1S/C19H22N2/c1-3-12-10-21-17-9-15-13-6-4-5-7-16(13)20-19(15)18(21)8-14(12)11(17)2/h3-7,11,14,17-18,20H,8-10H2,1-2H3/p+1/b12-3-/t11-,14-,17+,18+/m1/s1

AuxInfo 1/1/N:18,19,10,1,2,3,4,13,11,12,16,9,5,15,6,7,17,14,8,20,21/F:m/rA:44cCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;w9;s6;s9;;s8s13;s9s13;s15;s11s16;s10;s16;s7s8;s12s14s17;s1;s2;s3;s4;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;2.5827,2.0685,0;5.3233,3.2887,0;6.2369,3.6954,0;3.2872,.4862,0;5.2188,2.2941,0;3.6008,3.4697,0;3.4962,2.4752,0;4.5143,3.8765,0;5.0097,.3051,0;4.2007,.8929,0;6.3414,4.6899,0;5.5689,-.5239,0;1.6691,2.4752,0;4.3052,1.8874,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;6.6414,3.4015,0;3.5668,.0716,0;2.9275,.1388,0;5.7176,2.329,0;5.3397,1.809,0;3.102,3.4348,0;3.4798,3.9549,0;3.444,1.9779,0;4.462,3.3792,0;4.6501,-.0422,0;4.6575,1.0963,0;6.8387,4.6377,0;5.8441,4.7422,0;6.3937,5.1872,0;5.1544,-.8035,0;5.9834,-.2443,0;5.8485,-.9385,0;1.5652,2.9643,0;4.3575,2.3847,0;

Duplicates ChEBI36312_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36312_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36312_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36312_p7.sdf

Formula	C₁₉H₂₃N₂
MW	279.4
InChIKey	IYHCUPNFCQEQJQ-UUAIGKDRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	4
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	3.11
logP	4.2037
PSA	20.23
MR	92.4514
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.53824
PM7_Total_Energy_ev	-3010.1108
PM7_Electronic_Energy_ev	-25065.45352
PM7_Dipole_Debye	6.9086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.332
PM7_LUMO_Energy_ev	-3.349
PM7_COSMO_Area_square_ang	301.28
PM7_COSMO_Volue_cubic_ang	355.73
PM7_Electron_Affinity_ev	3.349
PM7_Ionization_Energy_ev	11.332
PM7_Energy_Gap_ev	7.983
PM7_Global_Hardness_ev	3.9915
PM7_Global_Softness_ev	0.2505323813102844
PM7_Chemical_Potential_ev	-7.3405
PM7_Electronigativity_ev	7.3405
PM7_Back_Donation_Energy_ev	-0.997875
PM7_Electrophilicity_ev	6.749710666416134
OPENEYE_Name	(1~{S},12~{S},13~{R},14~{R},15~{E},17~{R})-15-ethylidene-13-methyl-3-aza-17-azoniapentacyclo[12.3.1.0^{2,10}.0^{4,9}.0^{12,17}]octadeca-2(10),4,6,8-tetraene
SMILES	c1ccc2c(c1)c3c([nH]2)C4CC5C(=CC)C[NH+]4C(C3)C5C
Canonical_SMILES	C/C=C1/C[N@@H+]2[C@@H]3[C@@H]([C@H]1C[C@H]2c1c(C3)c2c([nH]1)cccc2)C
InChI	1/C19H22N2/c1-3-12-10-21-17-9-15-13-6-4-5-7-16(13)20-19(15)18(21)8-14(12)11(17)2/h3-7,11,14,17-18,20H,8-10H2,1-2H3/p+1/fC19H23N2/h21H/q+1
InChI_3D	1S/C19H22N2/c1-3-12-10-21-17-9-15-13-6-4-5-7-16(13)20-19(15)18(21)8-14(12)11(17)2/h3-7,11,14,17-18,20H,8-10H2,1-2H3/p+1/b12-3-/t11-,14-,17+,18+/m1/s1
AuxInfo	1/1/N:18,19,10,1,2,3,4,13,11,12,16,9,5,15,6,7,17,14,8,20,21/F:m/rA:44cCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;w9;s6;s9;;s8s13;s9s13;s15;s11s16;s10;s16;s7s8;s12s14s17;s1;s2;s3;s4;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;2.5827,2.0685,0;5.3233,3.2887,0;6.2369,3.6954,0;3.2872,.4862,0;5.2188,2.2941,0;3.6008,3.4697,0;3.4962,2.4752,0;4.5143,3.8765,0;5.0097,.3051,0;4.2007,.8929,0;6.3414,4.6899,0;5.5689,-.5239,0;1.6691,2.4752,0;4.3052,1.8874,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;6.6414,3.4015,0;3.5668,.0716,0;2.9275,.1388,0;5.7176,2.329,0;5.3397,1.809,0;3.102,3.4348,0;3.4798,3.9549,0;3.444,1.9779,0;4.462,3.3792,0;4.6501,-.0422,0;4.6575,1.0963,0;6.8387,4.6377,0;5.8441,4.7422,0;6.3937,5.1872,0;5.1544,-.8035,0;5.9834,-.2443,0;5.8485,-.9385,0;1.5652,2.9643,0;4.3575,2.3847,0;
Duplicates	ChEBI36312_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36312_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36312_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36312_p7.sdf