CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00406 (404)

Formula C₂₅H₃₀N₃

MW 372.53

InChIKey LGLFFNDHMLKUMI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.61

logP 4.9828

PSA 18.84

MR 124.763

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 233.62185

PM7_Total_Energy_ev -4026.41404

PM7_Electronic_Energy_ev -35451.33497

PM7_Dipole_Debye 10.05936

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.058

PM7_LUMO_Energy_ev -4.373

PM7_COSMO_Area_square_ang 431.18

PM7_COSMO_Volue_cubic_ang 493.61

PM7_Electron_Affinity_ev 4.373

PM7_Ionization_Energy_ev 10.058

PM7_Energy_Gap_ev 5.685

PM7_Global_Hardness_ev 2.8425

PM7_Global_Softness_ev 0.3518029903254178

PM7_Chemical_Potential_ev -7.2155

PM7_Electronigativity_ev 7.2155

PM7_Back_Donation_Energy_ev -0.710625

PM7_Electrophilicity_ev 9.158036983289358

OPENEYE_Name [4-[bis[4-(dimethylamino)phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]-dimethyl-ammonium

SMILES c1cc(ccc1C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C)N(C)C

Canonical_SMILES C[N](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1)C

InChI 1/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1

InChI_3D 1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3

AuxInfo 1/0/N:20,21,22,23,24,25,1,2,3,4,13,14,5,6,7,8,15,16,9,10,17,11,12,18,19,26,27,28/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21)(22,23,24)(26,27,28)/CRV:28+1/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;d13;d14;s13s14;s15s16;s9s10d17;;;;;;;s11s20s21;s12s22s23;d18s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-2.3801,-1.3725,0;-1.5126,-2.875,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2507,-1.8751,0;-2.3832,-3.3776,0;;-1.5155,-1.875,0;0,2.0104,0;-3.2566,-2.8802,0;1.5126,-2.875,0;2.3801,-1.3725,0;2.3832,-3.3776,0;3.2507,-1.8751,0;1.5155,-1.875,0;3.2566,-2.8802,0;0,-1,0;-.866,3.5104,0;.866,3.5104,0;-4.9887,-2.8802,0;-4.1226,-4.3802,0;4.9887,-2.8802,0;4.1226,-4.3802,0;0,3.0104,0;-4.1226,-3.3802,0;4.1226,-3.3802,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3794,-.8725,0;-1.0793,-3.1244,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6829,-1.6238,0;-2.3817,-3.8776,0;1.0793,-3.1244,0;2.3794,-.8725,0;2.3817,-3.8776,0;3.6829,-1.6238,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;-4.7387,-2.4472,0;-5.2387,-3.3132,0;-5.4217,-2.6302,0;-3.6226,-4.3802,0;-4.6226,-4.3802,0;-4.1226,-4.8802,0;4.7387,-2.4472,0;5.2387,-3.3132,0;5.4217,-2.6302,0;4.6226,-4.3802,0;3.6226,-4.3802,0;4.1226,-4.8802,0;

Duplicates DB00406

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00406.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00406.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00406.sdf

Formula	C₂₅H₃₀N₃
MW	372.53
InChIKey	LGLFFNDHMLKUMI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.61
logP	4.9828
PSA	18.84
MR	124.763
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	233.62185
PM7_Total_Energy_ev	-4026.41404
PM7_Electronic_Energy_ev	-35451.33497
PM7_Dipole_Debye	10.05936
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.058
PM7_LUMO_Energy_ev	-4.373
PM7_COSMO_Area_square_ang	431.18
PM7_COSMO_Volue_cubic_ang	493.61
PM7_Electron_Affinity_ev	4.373
PM7_Ionization_Energy_ev	10.058
PM7_Energy_Gap_ev	5.685
PM7_Global_Hardness_ev	2.8425
PM7_Global_Softness_ev	0.3518029903254178
PM7_Chemical_Potential_ev	-7.2155
PM7_Electronigativity_ev	7.2155
PM7_Back_Donation_Energy_ev	-0.710625
PM7_Electrophilicity_ev	9.158036983289358
OPENEYE_Name	[4-[bis[4-(dimethylamino)phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]-dimethyl-ammonium
SMILES	c1cc(ccc1C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C)N(C)C
Canonical_SMILES	C[N](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1)C
InChI	1/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1
InChI_3D	1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3
AuxInfo	1/0/N:20,21,22,23,24,25,1,2,3,4,13,14,5,6,7,8,15,16,9,10,17,11,12,18,19,26,27,28/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21)(22,23,24)(26,27,28)/CRV:28+1/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;d13;d14;s13s14;s15s16;s9s10d17;;;;;;;s11s20s21;s12s22s23;d18s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-2.3801,-1.3725,0;-1.5126,-2.875,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2507,-1.8751,0;-2.3832,-3.3776,0;;-1.5155,-1.875,0;0,2.0104,0;-3.2566,-2.8802,0;1.5126,-2.875,0;2.3801,-1.3725,0;2.3832,-3.3776,0;3.2507,-1.8751,0;1.5155,-1.875,0;3.2566,-2.8802,0;0,-1,0;-.866,3.5104,0;.866,3.5104,0;-4.9887,-2.8802,0;-4.1226,-4.3802,0;4.9887,-2.8802,0;4.1226,-4.3802,0;0,3.0104,0;-4.1226,-3.3802,0;4.1226,-3.3802,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3794,-.8725,0;-1.0793,-3.1244,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6829,-1.6238,0;-2.3817,-3.8776,0;1.0793,-3.1244,0;2.3794,-.8725,0;2.3817,-3.8776,0;3.6829,-1.6238,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;-4.7387,-2.4472,0;-5.2387,-3.3132,0;-5.4217,-2.6302,0;-3.6226,-4.3802,0;-4.6226,-4.3802,0;-4.1226,-4.8802,0;4.7387,-2.4472,0;5.2387,-3.3132,0;5.4217,-2.6302,0;4.6226,-4.3802,0;3.6226,-4.3802,0;4.1226,-4.8802,0;
Duplicates	DB00406
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00406.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00406.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00406.sdf