CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6028_m2_s0_p0_t0 (2637)

Formula C₂₈H₂₆N₇

MW 460.56

InChIKey UGKOYGZYLRKTJH-WLEJDEAHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 7.3987

PSA 116.52

MR 145.356

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 319.32707

PM7_Total_Energy_ev -5084.7085

PM7_Electronic_Energy_ev -48642.66716

PM7_Dipole_Debye 11.16407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.987

PM7_LUMO_Energy_ev -4.846

PM7_COSMO_Area_square_ang 456.39

PM7_COSMO_Volue_cubic_ang 557.39

PM7_Electron_Affinity_ev 4.846

PM7_Ionization_Energy_ev 10.987

PM7_Energy_Gap_ev 6.141

PM7_Global_Hardness_ev 3.0705

PM7_Global_Softness_ev 0.325679856700863

PM7_Chemical_Potential_ev -7.9165

PM7_Electronigativity_ev 7.9165

PM7_Back_Donation_Energy_ev -0.767625

PM7_Electrophilicity_ev 10.205336630841883

OPENEYE_Name 3-[(~{E})-[(3-amino-5-ethyl-6-phenyl-phenanthridin-5-ium-8-yl)amino]azo]benzamidine

SMILES c1ccc(cc1)c2c3cc(ccc3c4ccc(cc4[n+]2CC)N)NN=Nc5cccc(c5)C(=N)N

Canonical_SMILES CC[n+]1c(c2ccccc2)c2cc(N/N=N/c3cccc(c3)C(=N)N)ccc2c2c1cc(N)cc2

InChI 1/C28H25N7/c1-2-35-26-16-20(29)11-13-24(26)23-14-12-22(17-25(23)27(35)18-7-4-3-5-8-18)33-34-32-21-10-6-9-19(15-21)28(30)31/h3-17,29H,2H2,1H3,(H4,30,31,32,33)/p+1/fC28H26N7/h29-30,33H,31H2/q+1

InChI_3D 1S/C28H25N7/c1-2-35-26-16-20(29)11-13-24(26)23-14-12-22(17-25(23)27(35)18-7-4-3-5-8-18)33-34-32-21-10-6-9-19(15-21)28(30)31/h3-17,29H,2H2,1H3,(H4,30,31,32,33)/p+1

AuxInfo 1/6/N:27,28,1,2,3,4,7,8,9,10,12,11,6,5,14,15,13,19,20,24,21,23,16,17,18,22,25,26,33,29,34,30,35,31,32/E:(4,5)(7,8)(30,31)/F:m/E:(4,5)(7,8)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s4;d5;d6;;;;s5;s6d16;s13s16;d7s8;s9d14;d10s14;s15s17;s11d13;s12d15;d18s19;s20;;s27;w26;s21;w30;d22s25s28;s24;s26;s23s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s28;s28;s29;s33;s33;s34;s34;s35;/rC:.1506,4.9961,0;1.1506,4.9958,0;-.3547,4.1332,0;-2.9809,3.4968,0;1.5058,-.8814,0;3.5212,-.8973,0;1.6504,4.1237,0;.1451,3.261,0;-3.9809,3.5009,0;-2.4844,2.6228,0;.4981,-.8737,0;4.5328,-.9029,0;.5098,.866,0;-3.9929,1.7658,0;4.5383,.8534,0;2.0078,-.0133,0;3.0202,-.024,0;1.5098,.8605,0;1.1502,3.2519,0;-4.4895,2.6398,0;-2.9879,1.7529,0;3.5288,.8513,0;;5.0414,-.0275,0;2.0203,1.7335,0;-5.4894,2.6482,0;4.0361,3.4604,0;3.5324,2.5965,0;-5.9821,3.5184,0;-2.4939,.8834,0;-1.4939,.8764,0;3.0288,1.7326,0;6.0414,-.0312,0;-5.9967,1.7864,0;-1,.007,0;-.098,5.43,0;1.4014,5.4284,0;-.8547,4.1355,0;-2.7285,3.9285,0;1.754,-1.3155,0;3.2694,-1.3293,0;2.1504,4.1235,0;-.1076,2.8296,0;-4.2279,3.9356,0;-1.9844,2.6208,0;.2453,-1.3051,0;4.781,-1.3369,0;.2628,1.3007,0;-4.2472,1.3353,0;4.7889,1.2861,0;3.6041,3.7122,0;4.468,3.2086,0;4.2879,3.8924,0;3.9644,2.3447,0;3.1005,2.8483,0;-6.4821,3.5226,0;6.2898,-.4651,0;6.293,.4009,0;-5.7504,1.3513,0;-6.4967,1.7906,0;-1.253,-.4243,0;

Duplicates ChEBI6028_m2_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6028_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6028_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6028_m2_s0_p0_t0.sdf

Formula	C₂₈H₂₆N₇
MW	460.56
InChIKey	UGKOYGZYLRKTJH-WLEJDEAHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	7.3987
PSA	116.52
MR	145.356
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	319.32707
PM7_Total_Energy_ev	-5084.7085
PM7_Electronic_Energy_ev	-48642.66716
PM7_Dipole_Debye	11.16407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.987
PM7_LUMO_Energy_ev	-4.846
PM7_COSMO_Area_square_ang	456.39
PM7_COSMO_Volue_cubic_ang	557.39
PM7_Electron_Affinity_ev	4.846
PM7_Ionization_Energy_ev	10.987
PM7_Energy_Gap_ev	6.141
PM7_Global_Hardness_ev	3.0705
PM7_Global_Softness_ev	0.325679856700863
PM7_Chemical_Potential_ev	-7.9165
PM7_Electronigativity_ev	7.9165
PM7_Back_Donation_Energy_ev	-0.767625
PM7_Electrophilicity_ev	10.205336630841883
OPENEYE_Name	3-[(~{E})-[(3-amino-5-ethyl-6-phenyl-phenanthridin-5-ium-8-yl)amino]azo]benzamidine
SMILES	c1ccc(cc1)c2c3cc(ccc3c4ccc(cc4[n+]2CC)N)NN=Nc5cccc(c5)C(=N)N
Canonical_SMILES	CC[n+]1c(c2ccccc2)c2cc(N/N=N/c3cccc(c3)C(=N)N)ccc2c2c1cc(N)cc2
InChI	1/C28H25N7/c1-2-35-26-16-20(29)11-13-24(26)23-14-12-22(17-25(23)27(35)18-7-4-3-5-8-18)33-34-32-21-10-6-9-19(15-21)28(30)31/h3-17,29H,2H2,1H3,(H4,30,31,32,33)/p+1/fC28H26N7/h29-30,33H,31H2/q+1
InChI_3D	1S/C28H25N7/c1-2-35-26-16-20(29)11-13-24(26)23-14-12-22(17-25(23)27(35)18-7-4-3-5-8-18)33-34-32-21-10-6-9-19(15-21)28(30)31/h3-17,29H,2H2,1H3,(H4,30,31,32,33)/p+1
AuxInfo	1/6/N:27,28,1,2,3,4,7,8,9,10,12,11,6,5,14,15,13,19,20,24,21,23,16,17,18,22,25,26,33,29,34,30,35,31,32/E:(4,5)(7,8)(30,31)/F:m/E:(4,5)(7,8)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s4;d5;d6;;;;s5;s6d16;s13s16;d7s8;s9d14;d10s14;s15s17;s11d13;s12d15;d18s19;s20;;s27;w26;s21;w30;d22s25s28;s24;s26;s23s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s28;s28;s29;s33;s33;s34;s34;s35;/rC:.1506,4.9961,0;1.1506,4.9958,0;-.3547,4.1332,0;-2.9809,3.4968,0;1.5058,-.8814,0;3.5212,-.8973,0;1.6504,4.1237,0;.1451,3.261,0;-3.9809,3.5009,0;-2.4844,2.6228,0;.4981,-.8737,0;4.5328,-.9029,0;.5098,.866,0;-3.9929,1.7658,0;4.5383,.8534,0;2.0078,-.0133,0;3.0202,-.024,0;1.5098,.8605,0;1.1502,3.2519,0;-4.4895,2.6398,0;-2.9879,1.7529,0;3.5288,.8513,0;;5.0414,-.0275,0;2.0203,1.7335,0;-5.4894,2.6482,0;4.0361,3.4604,0;3.5324,2.5965,0;-5.9821,3.5184,0;-2.4939,.8834,0;-1.4939,.8764,0;3.0288,1.7326,0;6.0414,-.0312,0;-5.9967,1.7864,0;-1,.007,0;-.098,5.43,0;1.4014,5.4284,0;-.8547,4.1355,0;-2.7285,3.9285,0;1.754,-1.3155,0;3.2694,-1.3293,0;2.1504,4.1235,0;-.1076,2.8296,0;-4.2279,3.9356,0;-1.9844,2.6208,0;.2453,-1.3051,0;4.781,-1.3369,0;.2628,1.3007,0;-4.2472,1.3353,0;4.7889,1.2861,0;3.6041,3.7122,0;4.468,3.2086,0;4.2879,3.8924,0;3.9644,2.3447,0;3.1005,2.8483,0;-6.4821,3.5226,0;6.2898,-.4651,0;6.293,.4009,0;-5.7504,1.3513,0;-6.4967,1.7906,0;-1.253,-.4243,0;
Duplicates	ChEBI6028_m2_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6028_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6028_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6028_m2_s0_p0_t0.sdf