CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17031 (13276)

Formula C₂₁H₂₀N₃

MW 314.41

InChIKey QTANTQQOYSUMLC-QPUCKTKPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 5.2942

PSA 55.92

MR 104.097

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 214.06803

PM7_Total_Energy_ev -3401.60929

PM7_Electronic_Energy_ev -28059.11436

PM7_Dipole_Debye 1.75806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.007

PM7_LUMO_Energy_ev -4.843

PM7_COSMO_Area_square_ang 332.77

PM7_COSMO_Volue_cubic_ang 384.94

PM7_Electron_Affinity_ev 4.843

PM7_Ionization_Energy_ev 11.007

PM7_Energy_Gap_ev 6.164

PM7_Global_Hardness_ev 3.082

PM7_Global_Softness_ev 0.3244646333549643

PM7_Chemical_Potential_ev -7.925

PM7_Electronigativity_ev 7.925

PM7_Back_Donation_Energy_ev -0.7705

PM7_Electrophilicity_ev 10.189102044127191

OPENEYE_Name 5-ethyl-6-phenyl-phenanthridin-5-ium-3,8-diamine

SMILES c1ccc(cc1)c2c3cc(ccc3c4ccc(cc4[n+]2CC)N)N

Canonical_SMILES CC[n+]1c(c2ccccc2)c2cc(N)ccc2c2c1cc(N)cc2

InChI 1/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1/fC21H20N3/h23H/q+1

InChI_3D 1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1

AuxInfo 1/5/N:20,21,1,2,3,6,7,8,9,4,5,10,11,15,17,18,12,13,14,16,19,23,24,22/E:(4,5)(6,7)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;;;s4;s5d12;s10s12;d6s7;s11s13;s8d10;s9d11;d14s15;;s20;d16s19s21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s23;s23;s24;s24;/rC:.1506,4.9961,0;1.1506,4.9958,0;-.3547,4.1332,0;1.5058,-.8814,0;3.5212,-.8973,0;1.6504,4.1237,0;.1451,3.261,0;.4981,-.8737,0;4.5328,-.9029,0;.5098,.866,0;4.5383,.8534,0;2.0078,-.0133,0;3.0202,-.024,0;1.5098,.8605,0;1.1502,3.2519,0;3.5288,.8513,0;;5.0414,-.0275,0;2.0203,1.7335,0;4.0361,3.4604,0;3.5324,2.5965,0;3.0288,1.7326,0;-1,.007,0;6.0414,-.0312,0;-.098,5.43,0;1.4014,5.4284,0;-.8547,4.1355,0;1.754,-1.3155,0;3.2694,-1.3293,0;2.1504,4.1235,0;-.1076,2.8296,0;.2453,-1.3051,0;4.781,-1.3369,0;.2628,1.3007,0;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;-1.253,-.4243,0;-1.247,.4417,0;6.2898,-.4651,0;6.293,.4009,0;

Duplicates DB17031

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17031.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17031.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17031.sdf

Formula	C₂₁H₂₀N₃
MW	314.41
InChIKey	QTANTQQOYSUMLC-QPUCKTKPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	5.2942
PSA	55.92
MR	104.097
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	214.06803
PM7_Total_Energy_ev	-3401.60929
PM7_Electronic_Energy_ev	-28059.11436
PM7_Dipole_Debye	1.75806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.007
PM7_LUMO_Energy_ev	-4.843
PM7_COSMO_Area_square_ang	332.77
PM7_COSMO_Volue_cubic_ang	384.94
PM7_Electron_Affinity_ev	4.843
PM7_Ionization_Energy_ev	11.007
PM7_Energy_Gap_ev	6.164
PM7_Global_Hardness_ev	3.082
PM7_Global_Softness_ev	0.3244646333549643
PM7_Chemical_Potential_ev	-7.925
PM7_Electronigativity_ev	7.925
PM7_Back_Donation_Energy_ev	-0.7705
PM7_Electrophilicity_ev	10.189102044127191
OPENEYE_Name	5-ethyl-6-phenyl-phenanthridin-5-ium-3,8-diamine
SMILES	c1ccc(cc1)c2c3cc(ccc3c4ccc(cc4[n+]2CC)N)N
Canonical_SMILES	CC[n+]1c(c2ccccc2)c2cc(N)ccc2c2c1cc(N)cc2
InChI	1/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1/fC21H20N3/h23H/q+1
InChI_3D	1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1
AuxInfo	1/5/N:20,21,1,2,3,6,7,8,9,4,5,10,11,15,17,18,12,13,14,16,19,23,24,22/E:(4,5)(6,7)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;;;s4;s5d12;s10s12;d6s7;s11s13;s8d10;s9d11;d14s15;;s20;d16s19s21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s23;s23;s24;s24;/rC:.1506,4.9961,0;1.1506,4.9958,0;-.3547,4.1332,0;1.5058,-.8814,0;3.5212,-.8973,0;1.6504,4.1237,0;.1451,3.261,0;.4981,-.8737,0;4.5328,-.9029,0;.5098,.866,0;4.5383,.8534,0;2.0078,-.0133,0;3.0202,-.024,0;1.5098,.8605,0;1.1502,3.2519,0;3.5288,.8513,0;;5.0414,-.0275,0;2.0203,1.7335,0;4.0361,3.4604,0;3.5324,2.5965,0;3.0288,1.7326,0;-1,.007,0;6.0414,-.0312,0;-.098,5.43,0;1.4014,5.4284,0;-.8547,4.1355,0;1.754,-1.3155,0;3.2694,-1.3293,0;2.1504,4.1235,0;-.1076,2.8296,0;.2453,-1.3051,0;4.781,-1.3369,0;.2628,1.3007,0;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;-1.253,-.4243,0;-1.247,.4417,0;6.2898,-.4651,0;6.293,.4009,0;
Duplicates	DB17031
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17031.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17031.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17031.sdf