CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14191_p7_t0 (11852)

Formula C₁₃H₁₄N₃

MW 212.27

InChIKey OWRCNXZUPFZXOS-NOJJNIBPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 3.6053

PSA 50.08

MR 69.1278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 209.8249

PM7_Total_Energy_ev -2337.33229

PM7_Electronic_Energy_ev -14753.17875

PM7_Dipole_Debye 2.22812

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.647

PM7_LUMO_Energy_ev -4.615

PM7_COSMO_Area_square_ang 253.86

PM7_COSMO_Volue_cubic_ang 265.99

PM7_Electron_Affinity_ev 4.615

PM7_Ionization_Energy_ev 12.647

PM7_Energy_Gap_ev 8.032

PM7_Global_Hardness_ev 4.016

PM7_Global_Softness_ev 0.24900398406374502

PM7_Chemical_Potential_ev -8.631

PM7_Electronigativity_ev 8.631

PM7_Back_Donation_Energy_ev -1.004

PM7_Electrophilicity_ev 9.274671439243027

OPENEYE_Name dianilinomethyleneammonium

SMILES c1ccc(cc1)NC(=[NH2+])Nc2ccccc2

Canonical_SMILES [NH2]=C(Nc1ccccc1)Nc1ccccc1

InChI 1/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16)/p+1/fC13H14N3/h15-16H,14H2/q+1

InChI_3D 1S/C13H14N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10,15-16H,14H2

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/F:m/E:m/rA:30nCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s11s13;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s16;s14;/rC:;-4.1226,7.1406,0;-.8675,.4975,0;.8675,.4975,0;-4.1255,6.1406,0;-3.258,7.6431,0;-.8675,1.5027,0;.8675,1.5027,0;-3.255,5.638,0;-2.3875,7.1405,0;0,2.0104,0;-2.3816,6.1354,0;-.866,4.2604,0;-1.7321,3.7604,0;0,3.7604,0;-.866,5.2604,0;0,-.5,0;-4.5556,7.3906,0;-1.3001,.2469,0;1.3001,.2469,0;-4.5589,5.8912,0;-3.2588,8.1431,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2565,5.138,0;-1.9552,7.3918,0;-2.1651,4.0104,0;.433,4.0104,0;-.433,5.5104,0;-1.7321,3.2604,0;

Duplicates DB14191_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14191_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14191_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14191_p7_t0.sdf

Formula	C₁₃H₁₄N₃
MW	212.27
InChIKey	OWRCNXZUPFZXOS-NOJJNIBPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	3.6053
PSA	50.08
MR	69.1278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	209.8249
PM7_Total_Energy_ev	-2337.33229
PM7_Electronic_Energy_ev	-14753.17875
PM7_Dipole_Debye	2.22812
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.647
PM7_LUMO_Energy_ev	-4.615
PM7_COSMO_Area_square_ang	253.86
PM7_COSMO_Volue_cubic_ang	265.99
PM7_Electron_Affinity_ev	4.615
PM7_Ionization_Energy_ev	12.647
PM7_Energy_Gap_ev	8.032
PM7_Global_Hardness_ev	4.016
PM7_Global_Softness_ev	0.24900398406374502
PM7_Chemical_Potential_ev	-8.631
PM7_Electronigativity_ev	8.631
PM7_Back_Donation_Energy_ev	-1.004
PM7_Electrophilicity_ev	9.274671439243027
OPENEYE_Name	dianilinomethyleneammonium
SMILES	c1ccc(cc1)NC(=[NH2+])Nc2ccccc2
Canonical_SMILES	[NH2]=C(Nc1ccccc1)Nc1ccccc1
InChI	1/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16)/p+1/fC13H14N3/h15-16H,14H2/q+1
InChI_3D	1S/C13H14N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10,15-16H,14H2
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/F:m/E:m/rA:30nCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s11s13;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s16;s14;/rC:;-4.1226,7.1406,0;-.8675,.4975,0;.8675,.4975,0;-4.1255,6.1406,0;-3.258,7.6431,0;-.8675,1.5027,0;.8675,1.5027,0;-3.255,5.638,0;-2.3875,7.1405,0;0,2.0104,0;-2.3816,6.1354,0;-.866,4.2604,0;-1.7321,3.7604,0;0,3.7604,0;-.866,5.2604,0;0,-.5,0;-4.5556,7.3906,0;-1.3001,.2469,0;1.3001,.2469,0;-4.5589,5.8912,0;-3.2588,8.1431,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2565,5.138,0;-1.9552,7.3918,0;-2.1651,4.0104,0;.433,4.0104,0;-.433,5.5104,0;-1.7321,3.2604,0;
Duplicates	DB14191_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14191_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14191_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14191_p7_t0.sdf