CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02310 (2579)

Formula C₁₇H₁₉N₂

MW 251.35

InChIKey FQTUZNACZKILMC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 3.4461

PSA 16.77

MR 82.704

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.18648

PM7_Total_Energy_ev -2710.85677

PM7_Electronic_Energy_ev -20393.04677

PM7_Dipole_Debye 3.20226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.192

PM7_LUMO_Energy_ev -5.047

PM7_COSMO_Area_square_ang 286.5

PM7_COSMO_Volue_cubic_ang 317.5

PM7_Electron_Affinity_ev 5.047

PM7_Ionization_Energy_ev 12.192

PM7_Energy_Gap_ev 7.145

PM7_Global_Hardness_ev 3.5725

PM7_Global_Softness_ev 0.27991602519244224

PM7_Chemical_Potential_ev -8.6195

PM7_Electronigativity_ev 8.6195

PM7_Back_Donation_Energy_ev -0.893125

PM7_Electrophilicity_ev 10.398289748075577

OPENEYE_Name 1,3,5,6,8-pentamethyl-1,10-phenanthrolin-1-ium

SMILES c1c2c(c(c3cc(c[n+](c3c2ncc1C)C)C)C)C

Canonical_SMILES Cc1cnc2c(c1)c(C)c(c1c2[n+](C)cc(c1)C)C

InChI 1/C17H19N2/c1-10-6-14-12(3)13(4)15-7-11(2)9-19(5)17(15)16(14)18-8-10/h6-9H,1-5H3/q+1

InChI_3D 1S/C17H19N2/c1-10-6-14-12(3)13(4)15-7-11(2)9-19(5)17(15)16(14)18-8-10/h6-9H,1-5H3/q+1

AuxInfo 1/0/N:13,14,15,16,17,1,2,3,4,7,8,9,10,5,6,11,12,18,19/CRV:19+1/rA:38nCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s1d3;s2d4;s5;s6d9;s5;s6s11;s7;s8;s9;s10;;s3d11;s4d12s17;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:.5098,.866,0;4.5383,.8534,0;.4981,-.8737,0;4.5328,-.9029,0;1.5098,.8605,0;3.5288,.8513,0;;5.0414,-.0275,0;2.0203,1.7335,0;3.0288,1.7326,0;2.0078,-.0133,0;3.0202,-.024,0;-1,.007,0;6.0414,-.0312,0;1.5231,2.6011,0;3.5324,2.5965,0;3.0176,-1.7612,0;1.5058,-.8814,0;3.5212,-.8973,0;.2628,1.3007,0;4.7889,1.2861,0;.2453,-1.3051,0;4.781,-1.3369,0;-.9965,.5069,0;-1.0035,-.493,0;-1.5,.0104,0;6.0395,-.5312,0;6.0432,.4688,0;6.5414,-.0331,0;1.0893,2.3525,0;1.9569,2.8497,0;1.2745,3.0349,0;3.1005,2.8483,0;3.9644,2.3447,0;3.7843,3.0285,0;2.5856,-1.5095,0;3.4496,-2.013,0;2.7658,-2.1932,0;

Duplicates DB02310

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02310.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02310.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02310.sdf

Formula	C₁₇H₁₉N₂
MW	251.35
InChIKey	FQTUZNACZKILMC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	3.4461
PSA	16.77
MR	82.704
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.18648
PM7_Total_Energy_ev	-2710.85677
PM7_Electronic_Energy_ev	-20393.04677
PM7_Dipole_Debye	3.20226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.192
PM7_LUMO_Energy_ev	-5.047
PM7_COSMO_Area_square_ang	286.5
PM7_COSMO_Volue_cubic_ang	317.5
PM7_Electron_Affinity_ev	5.047
PM7_Ionization_Energy_ev	12.192
PM7_Energy_Gap_ev	7.145
PM7_Global_Hardness_ev	3.5725
PM7_Global_Softness_ev	0.27991602519244224
PM7_Chemical_Potential_ev	-8.6195
PM7_Electronigativity_ev	8.6195
PM7_Back_Donation_Energy_ev	-0.893125
PM7_Electrophilicity_ev	10.398289748075577
OPENEYE_Name	1,3,5,6,8-pentamethyl-1,10-phenanthrolin-1-ium
SMILES	c1c2c(c(c3cc(c[n+](c3c2ncc1C)C)C)C)C
Canonical_SMILES	Cc1cnc2c(c1)c(C)c(c1c2[n+](C)cc(c1)C)C
InChI	1/C17H19N2/c1-10-6-14-12(3)13(4)15-7-11(2)9-19(5)17(15)16(14)18-8-10/h6-9H,1-5H3/q+1
InChI_3D	1S/C17H19N2/c1-10-6-14-12(3)13(4)15-7-11(2)9-19(5)17(15)16(14)18-8-10/h6-9H,1-5H3/q+1
AuxInfo	1/0/N:13,14,15,16,17,1,2,3,4,7,8,9,10,5,6,11,12,18,19/CRV:19+1/rA:38nCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s1d3;s2d4;s5;s6d9;s5;s6s11;s7;s8;s9;s10;;s3d11;s4d12s17;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:.5098,.866,0;4.5383,.8534,0;.4981,-.8737,0;4.5328,-.9029,0;1.5098,.8605,0;3.5288,.8513,0;;5.0414,-.0275,0;2.0203,1.7335,0;3.0288,1.7326,0;2.0078,-.0133,0;3.0202,-.024,0;-1,.007,0;6.0414,-.0312,0;1.5231,2.6011,0;3.5324,2.5965,0;3.0176,-1.7612,0;1.5058,-.8814,0;3.5212,-.8973,0;.2628,1.3007,0;4.7889,1.2861,0;.2453,-1.3051,0;4.781,-1.3369,0;-.9965,.5069,0;-1.0035,-.493,0;-1.5,.0104,0;6.0395,-.5312,0;6.0432,.4688,0;6.5414,-.0331,0;1.0893,2.3525,0;1.9569,2.8497,0;1.2745,3.0349,0;3.1005,2.8483,0;3.9644,2.3447,0;3.7843,3.0285,0;2.5856,-1.5095,0;3.4496,-2.013,0;2.7658,-2.1932,0;
Duplicates	DB02310
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02310.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02310.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02310.sdf