CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33601_m1 (10577)

Formula C₁₈H₁₅N₄

MW 287.34

InChIKey GCJIBOGVEKFXNS-BLRGEKBPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 3.9915

PSA 68.81

MR 91.7238

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 247.44708

PM7_Total_Energy_ev -3150.89877

PM7_Electronic_Energy_ev -23941.38017

PM7_Dipole_Debye 1.77401

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -11.809

PM7_LUMO_Energy_ev -5.253

PM7_COSMO_Area_square_ang 301.99

PM7_COSMO_Volue_cubic_ang 338.9

PM7_Electron_Affinity_ev 5.253

PM7_Ionization_Energy_ev 11.809

PM7_Energy_Gap_ev 6.556

PM7_Global_Hardness_ev 3.278

PM7_Global_Softness_ev 0.3050640634533252

PM7_Chemical_Potential_ev -8.531

PM7_Electronigativity_ev 8.531

PM7_Back_Donation_Energy_ev -0.8195

PM7_Electrophilicity_ev 11.100970256253813

OPENEYE_Name 10-phenylphenazin-10-ium-2,8-diamine

SMILES c1ccc(cc1)[n+]2c3cc(ccc3nc4c2cc(cc4)N)N

Canonical_SMILES Nc1ccc2c(c1)[n+](c1ccccc1)c1c(n2)ccc(c1)N

InChI 1/C18H14N4/c19-12-6-8-15-17(10-12)22(14-4-2-1-3-5-14)18-11-13(20)7-9-16(18)21-15/h1-11H,(H3,19,20)/p+1/fC18H15N4/h19-20H2/q+1

InChI_3D 1S/C18H14N4/c19-12-6-8-15-17(10-12)22(14-4-2-1-3-5-14)18-11-13(20)7-9-16(18)21-15/h1-11H,(H3,19,20)/p+1

AuxInfo 1/6/N:1,2,3,6,7,8,9,4,5,10,11,17,18,16,12,13,14,15,21,22,19,20/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCNN+NNHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;;;s4;s5;s10d12;s11s13;d6s7;s8d10;s9d11;s12d13;s14d15s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;/rC:2.5912,5.2727,0;3.46,4.7775,0;1.725,4.7729,0;.8679,-.4978,0;4.3422,-.5013,0;3.4627,3.7723,0;1.7277,3.7677,0;;5.2158,.0003,0;.8679,1.5134,0;4.3415,1.5149,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;2.5965,3.2623,0;0,1.0056,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;-.8675,1.5031,0;6.0817,1.5078,0;2.5898,5.7727,0;3.892,5.0293,0;1.2917,5.0223,0;.8677,-.9978,0;4.3417,-1.0013,0;3.8971,3.5247,0;1.2946,3.5178,0;-.4327,-.2506,0;5.6486,-.2501,0;.8679,2.0134,0;4.3406,2.0149,0;-1.2998,1.2518,0;-.8689,2.0031,0;6.0821,2.0078,0;6.5146,1.2576,0;

Duplicates ChEBI33601_m1;ChEBI88009

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33601_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33601_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33601_m1.sdf

Formula	C₁₈H₁₅N₄
MW	287.34
InChIKey	GCJIBOGVEKFXNS-BLRGEKBPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	3.9915
PSA	68.81
MR	91.7238
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	247.44708
PM7_Total_Energy_ev	-3150.89877
PM7_Electronic_Energy_ev	-23941.38017
PM7_Dipole_Debye	1.77401
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-11.809
PM7_LUMO_Energy_ev	-5.253
PM7_COSMO_Area_square_ang	301.99
PM7_COSMO_Volue_cubic_ang	338.9
PM7_Electron_Affinity_ev	5.253
PM7_Ionization_Energy_ev	11.809
PM7_Energy_Gap_ev	6.556
PM7_Global_Hardness_ev	3.278
PM7_Global_Softness_ev	0.3050640634533252
PM7_Chemical_Potential_ev	-8.531
PM7_Electronigativity_ev	8.531
PM7_Back_Donation_Energy_ev	-0.8195
PM7_Electrophilicity_ev	11.100970256253813
OPENEYE_Name	10-phenylphenazin-10-ium-2,8-diamine
SMILES	c1ccc(cc1)[n+]2c3cc(ccc3nc4c2cc(cc4)N)N
Canonical_SMILES	Nc1ccc2c(c1)[n+](c1ccccc1)c1c(n2)ccc(c1)N
InChI	1/C18H14N4/c19-12-6-8-15-17(10-12)22(14-4-2-1-3-5-14)18-11-13(20)7-9-16(18)21-15/h1-11H,(H3,19,20)/p+1/fC18H15N4/h19-20H2/q+1
InChI_3D	1S/C18H14N4/c19-12-6-8-15-17(10-12)22(14-4-2-1-3-5-14)18-11-13(20)7-9-16(18)21-15/h1-11H,(H3,19,20)/p+1
AuxInfo	1/6/N:1,2,3,6,7,8,9,4,5,10,11,17,18,16,12,13,14,15,21,22,19,20/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCNN+NNHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;;;s4;s5;s10d12;s11s13;d6s7;s8d10;s9d11;s12d13;s14d15s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;/rC:2.5912,5.2727,0;3.46,4.7775,0;1.725,4.7729,0;.8679,-.4978,0;4.3422,-.5013,0;3.4627,3.7723,0;1.7277,3.7677,0;;5.2158,.0003,0;.8679,1.5134,0;4.3415,1.5149,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;2.5965,3.2623,0;0,1.0056,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;-.8675,1.5031,0;6.0817,1.5078,0;2.5898,5.7727,0;3.892,5.0293,0;1.2917,5.0223,0;.8677,-.9978,0;4.3417,-1.0013,0;3.8971,3.5247,0;1.2946,3.5178,0;-.4327,-.2506,0;5.6486,-.2501,0;.8679,2.0134,0;4.3406,2.0149,0;-1.2998,1.2518,0;-.8689,2.0031,0;6.0821,2.0078,0;6.5146,1.2576,0;
Duplicates	ChEBI33601_m1;ChEBI88009
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33601_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33601_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33601_m1.sdf