CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03895 (4190)

Formula C₂₃H₂₅N₂

MW 329.46

InChIKey VFCNQNZNPKRXIT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

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 5.5

logP 4.9168

PSA 15.6

MR 110.556

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 235.06084

PM7_Total_Energy_ev -3527.00323

PM7_Electronic_Energy_ev -29214.4549

PM7_Dipole_Debye 10.76997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.264

PM7_LUMO_Energy_ev -4.654

PM7_COSMO_Area_square_ang 382.74

PM7_COSMO_Volue_cubic_ang 436.14

PM7_Electron_Affinity_ev 4.654

PM7_Ionization_Energy_ev 10.264

PM7_Energy_Gap_ev 5.61

PM7_Global_Hardness_ev 2.805

PM7_Global_Softness_ev 0.35650623885918004

PM7_Chemical_Potential_ev -7.459

PM7_Electronigativity_ev 7.459

PM7_Back_Donation_Energy_ev -0.70125

PM7_Electrophilicity_ev 9.917411942959001

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

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

Canonical_SMILES C[N](=C1C=C/C(=C(/c2ccc(cc2)N(C)C)c2ccccc2)/C=C1)C

InChI 1/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1

InChI_3D 1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3

AuxInfo 1/0/N:20,21,22,23,1,2,3,4,5,6,7,13,14,8,9,15,16,10,11,17,12,18,19,24,25/E:(1,2,3,4)(6,7)(8,9)(10,11,12,13)(14,15,16,17)(19,20)(21,22)(24,25)/CRV:25+1/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;d13;d14;s13s14;s15s16;s10s11d17;;;;;s12s20s21;d18s22s23;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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3801,4.1329,0;-1.5126,5.6354,0;-3.2507,4.6355,0;-2.3832,6.138,0;0,2.0104,0;-1.5155,4.6354,0;-3.2566,5.6406,0;1.7306,3.7579,0;.8631,5.2604,0;2.6012,4.2605,0;1.7337,5.763,0;.866,4.2604,0;2.6071,5.2656,0;0,3.7604,0;-4.9887,5.6406,0;-4.1226,7.1406,0;4.3391,5.2656,0;3.4731,6.7656,0;-4.1226,6.1406,0;3.4731,5.7656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3794,3.6329,0;-1.0793,5.8848,0;-3.6829,4.3842,0;-2.3817,6.638,0;1.7299,3.2579,0;.4297,5.5098,0;3.0334,4.0092,0;1.7322,6.263,0;-4.7387,5.2076,0;-5.2387,6.0736,0;-5.4217,5.3906,0;-4.6226,7.1406,0;-3.6226,7.1406,0;-4.1226,7.6406,0;4.0891,4.8326,0;4.5891,5.6986,0;4.7721,5.0156,0;2.9731,6.7656,0;3.9731,6.7656,0;3.4731,7.2656,0;

Duplicates DB03895

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03895.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03895.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03895.sdf

Formula	C₂₃H₂₅N₂
MW	329.46
InChIKey	VFCNQNZNPKRXIT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
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	5.5
logP	4.9168
PSA	15.6
MR	110.556
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	235.06084
PM7_Total_Energy_ev	-3527.00323
PM7_Electronic_Energy_ev	-29214.4549
PM7_Dipole_Debye	10.76997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.264
PM7_LUMO_Energy_ev	-4.654
PM7_COSMO_Area_square_ang	382.74
PM7_COSMO_Volue_cubic_ang	436.14
PM7_Electron_Affinity_ev	4.654
PM7_Ionization_Energy_ev	10.264
PM7_Energy_Gap_ev	5.61
PM7_Global_Hardness_ev	2.805
PM7_Global_Softness_ev	0.35650623885918004
PM7_Chemical_Potential_ev	-7.459
PM7_Electronigativity_ev	7.459
PM7_Back_Donation_Energy_ev	-0.70125
PM7_Electrophilicity_ev	9.917411942959001
OPENEYE_Name	[4-[[4-(dimethylamino)phenyl]-phenyl-methylene]cyclohexa-2,5-dien-1-ylidene]-dimethyl-ammonium
SMILES	c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C
Canonical_SMILES	C[N](=C1C=C/C(=C(/c2ccc(cc2)N(C)C)c2ccccc2)/C=C1)C
InChI	1/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1
InChI_3D	1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3
AuxInfo	1/0/N:20,21,22,23,1,2,3,4,5,6,7,13,14,8,9,15,16,10,11,17,12,18,19,24,25/E:(1,2,3,4)(6,7)(8,9)(10,11,12,13)(14,15,16,17)(19,20)(21,22)(24,25)/CRV:25+1/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;d13;d14;s13s14;s15s16;s10s11d17;;;;;s12s20s21;d18s22s23;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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3801,4.1329,0;-1.5126,5.6354,0;-3.2507,4.6355,0;-2.3832,6.138,0;0,2.0104,0;-1.5155,4.6354,0;-3.2566,5.6406,0;1.7306,3.7579,0;.8631,5.2604,0;2.6012,4.2605,0;1.7337,5.763,0;.866,4.2604,0;2.6071,5.2656,0;0,3.7604,0;-4.9887,5.6406,0;-4.1226,7.1406,0;4.3391,5.2656,0;3.4731,6.7656,0;-4.1226,6.1406,0;3.4731,5.7656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3794,3.6329,0;-1.0793,5.8848,0;-3.6829,4.3842,0;-2.3817,6.638,0;1.7299,3.2579,0;.4297,5.5098,0;3.0334,4.0092,0;1.7322,6.263,0;-4.7387,5.2076,0;-5.2387,6.0736,0;-5.4217,5.3906,0;-4.6226,7.1406,0;-3.6226,7.1406,0;-4.1226,7.6406,0;4.0891,4.8326,0;4.5891,5.6986,0;4.7721,5.0156,0;2.9731,6.7656,0;3.9731,6.7656,0;3.4731,7.2656,0;
Duplicates	DB03895
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03895.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03895.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03895.sdf