CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11279 (9096)

Formula C₂₇H₃₃N₂

MW 385.57

InChIKey HXCILVUBKWANLN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.1

logP 6.4772

PSA 15.6

MR 129.784

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 206.21263

PM7_Total_Energy_ev -4127.15212

PM7_Electronic_Energy_ev -37855.42107

PM7_Dipole_Debye 10.71806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.191

PM7_LUMO_Energy_ev -4.524

PM7_COSMO_Area_square_ang 446.48

PM7_COSMO_Volue_cubic_ang 523.97

PM7_Electron_Affinity_ev 4.524

PM7_Ionization_Energy_ev 10.191

PM7_Energy_Gap_ev 5.667

PM7_Global_Hardness_ev 2.8335

PM7_Global_Softness_ev 0.3529204164460914

PM7_Chemical_Potential_ev -7.3575

PM7_Electronigativity_ev 7.3575

PM7_Back_Donation_Energy_ev -0.708375

PM7_Electrophilicity_ev 9.55228626257279

OPENEYE_Name [4-[[4-(diethylamino)phenyl]-phenyl-methylene]cyclohexa-2,5-dien-1-ylidene]-diethyl-ammonium

SMILES c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccc(cc3)N(CC)CC

Canonical_SMILES CCN(c1ccc(cc1)/C(=C/1C=CC(=[N](CC)CC)C=C1)/c1ccccc1)CC

InChI 1/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1

InChI_3D 1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3

AuxInfo 1/0/N:20,21,22,23,24,25,26,27,1,2,3,4,5,6,7,13,14,8,9,15,16,10,11,17,12,18,19,28,29/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15,16,17)(18,19,20,21)(23,24)(25,26)(28,29)/CRV:29+1/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;d13;d14;s13s14;s15s16;s10s11d17;;;;;s20;s21;s22;s23;s12s24s25;d18s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3801,3.3829,0;-1.5126,4.8854,0;-3.2507,3.8855,0;-2.3832,5.388,0;0,2.0104,0;-1.5155,3.8854,0;-3.2566,4.8906,0;1.5126,4.8854,0;2.3801,3.3829,0;2.3832,5.388,0;3.2507,3.8855,0;1.5155,3.8854,0;3.2566,4.8906,0;0,3.0104,0;-5.8547,4.3906,0;-4.1226,7.3906,0;4.1226,7.3906,0;5.8547,4.3906,0;-4.9887,4.8906,0;-4.1226,6.3906,0;4.1226,6.3906,0;4.9887,4.8906,0;-4.1226,5.3906,0;4.1226,5.3906,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3794,2.8829,0;-1.0793,5.1348,0;-3.6829,3.6342,0;-2.3817,5.888,0;1.0793,5.1348,0;2.3794,2.8829,0;2.3817,5.888,0;3.6829,3.6342,0;-5.6047,3.9576,0;-6.1047,4.8236,0;-6.2877,4.1406,0;-4.6226,7.3906,0;-3.6226,7.3906,0;-4.1226,7.8906,0;3.6226,7.3906,0;4.6226,7.3906,0;4.1226,7.8906,0;5.6047,3.9576,0;6.1047,4.8236,0;6.2877,4.1406,0;-5.2387,5.3236,0;-4.7387,4.4576,0;-3.6226,6.3906,0;-4.6226,6.3906,0;4.6226,6.3906,0;3.6226,6.3906,0;4.7387,4.4576,0;5.2387,5.3236,0;

Duplicates DB11279

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11279.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11279.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11279.sdf

Formula	C₂₇H₃₃N₂
MW	385.57
InChIKey	HXCILVUBKWANLN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.1
logP	6.4772
PSA	15.6
MR	129.784
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	206.21263
PM7_Total_Energy_ev	-4127.15212
PM7_Electronic_Energy_ev	-37855.42107
PM7_Dipole_Debye	10.71806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.191
PM7_LUMO_Energy_ev	-4.524
PM7_COSMO_Area_square_ang	446.48
PM7_COSMO_Volue_cubic_ang	523.97
PM7_Electron_Affinity_ev	4.524
PM7_Ionization_Energy_ev	10.191
PM7_Energy_Gap_ev	5.667
PM7_Global_Hardness_ev	2.8335
PM7_Global_Softness_ev	0.3529204164460914
PM7_Chemical_Potential_ev	-7.3575
PM7_Electronigativity_ev	7.3575
PM7_Back_Donation_Energy_ev	-0.708375
PM7_Electrophilicity_ev	9.55228626257279
OPENEYE_Name	[4-[[4-(diethylamino)phenyl]-phenyl-methylene]cyclohexa-2,5-dien-1-ylidene]-diethyl-ammonium
SMILES	c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccc(cc3)N(CC)CC
Canonical_SMILES	CCN(c1ccc(cc1)/C(=C/1C=CC(=[N](CC)CC)C=C1)/c1ccccc1)CC
InChI	1/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1
InChI_3D	1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3
AuxInfo	1/0/N:20,21,22,23,24,25,26,27,1,2,3,4,5,6,7,13,14,8,9,15,16,10,11,17,12,18,19,28,29/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15,16,17)(18,19,20,21)(23,24)(25,26)(28,29)/CRV:29+1/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;d13;d14;s13s14;s15s16;s10s11d17;;;;;s20;s21;s22;s23;s12s24s25;d18s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3801,3.3829,0;-1.5126,4.8854,0;-3.2507,3.8855,0;-2.3832,5.388,0;0,2.0104,0;-1.5155,3.8854,0;-3.2566,4.8906,0;1.5126,4.8854,0;2.3801,3.3829,0;2.3832,5.388,0;3.2507,3.8855,0;1.5155,3.8854,0;3.2566,4.8906,0;0,3.0104,0;-5.8547,4.3906,0;-4.1226,7.3906,0;4.1226,7.3906,0;5.8547,4.3906,0;-4.9887,4.8906,0;-4.1226,6.3906,0;4.1226,6.3906,0;4.9887,4.8906,0;-4.1226,5.3906,0;4.1226,5.3906,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3794,2.8829,0;-1.0793,5.1348,0;-3.6829,3.6342,0;-2.3817,5.888,0;1.0793,5.1348,0;2.3794,2.8829,0;2.3817,5.888,0;3.6829,3.6342,0;-5.6047,3.9576,0;-6.1047,4.8236,0;-6.2877,4.1406,0;-4.6226,7.3906,0;-3.6226,7.3906,0;-4.1226,7.8906,0;3.6226,7.3906,0;4.6226,7.3906,0;4.1226,7.8906,0;5.6047,3.9576,0;6.1047,4.8236,0;6.2877,4.1406,0;-5.2387,5.3236,0;-4.7387,4.4576,0;-3.6226,6.3906,0;-4.6226,6.3906,0;4.6226,6.3906,0;3.6226,6.3906,0;4.7387,4.4576,0;5.2387,5.3236,0;
Duplicates	DB11279
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11279.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11279.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11279.sdf