CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00568_p7 (616)

Formula C₂₆H₂₉N₂

MW 369.53

InChIKey DERZBLKQOCDDDZ-AABVRWNCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.82

logP 5.197

PSA 7.68

MR 126.82

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 237.13787

PM7_Total_Energy_ev -3949.46904

PM7_Electronic_Energy_ev -34697.76172

PM7_Dipole_Debye 7.45337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.183

PM7_LUMO_Energy_ev -3.707

PM7_COSMO_Area_square_ang 422.75

PM7_COSMO_Volue_cubic_ang 495.7

PM7_Electron_Affinity_ev 3.707

PM7_Ionization_Energy_ev 11.183

PM7_Energy_Gap_ev 7.476

PM7_Global_Hardness_ev 3.738

PM7_Global_Softness_ev 0.2675227394328518

PM7_Chemical_Potential_ev -7.445

PM7_Electronigativity_ev 7.445

PM7_Back_Donation_Energy_ev -0.9345

PM7_Electrophilicity_ev 7.414128544676298

OPENEYE_Name 1-benzhydryl-4-[(~{E})-cinnamyl]piperazin-1-ium

SMILES c1ccc(cc1)C=CCN2CC[NH+](CC2)C(c3ccccc3)c4ccccc4

Canonical_SMILES c1ccc(cc1)/C=C/CN1CC[N@H+](CC1)C(c1ccccc1)c1ccccc1

InChI 1/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/p+1/fC26H29N2/h28H/q+1

InChI_3D 1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/p+1/b13-10+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,20,10,11,19,12,13,14,15,25,21,22,23,24,16,17,18,26,27,28/E:(2,3)(4,5)(6,7,8,9)(11,12)(14,15,16,17)(19,20)(21,22)(24,25)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s16;w19;;;s21;s22;s20;s17s18;s21s22s25;s23s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;/rC:1.7334,-6.008,0;-2.6827,5.727,0;2.6159,5.2737,0;.8659,-5.5105,0;2.6009,-5.5105,0;-1.6988,5.9054,0;-3.0257,4.7876,0;2.7943,4.2897,0;1.6765,5.6166,0;.8659,-4.5053,0;2.6009,-4.5053,0;-1.0511,5.1366,0;-2.3781,4.0188,0;2.0255,3.6421,0;.9077,4.969,0;1.7334,-3.9976,0;-1.3875,4.1894,0;1.0784,3.9785,0;1.7334,-2.9976,0;.8674,-2.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-6.508,0;-3.0049,6.1094,0;2.9983,5.5958,0;.4333,-5.7611,0;3.0336,-5.7611,0;-1.5293,6.3758,0;-3.5181,4.7005,0;3.2647,4.1203,0;1.5895,6.109,0;.4322,-4.2566,0;3.0347,-4.2566,0;-.5592,5.2258,0;-2.5496,3.5491,0;2.1148,3.1501,0;.4381,5.1405,0;2.1664,-2.7476,0;.4344,-2.7476,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates DB00568_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00568_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00568_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00568_p7.sdf

Formula	C₂₆H₂₉N₂
MW	369.53
InChIKey	DERZBLKQOCDDDZ-AABVRWNCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.82
logP	5.197
PSA	7.68
MR	126.82
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	237.13787
PM7_Total_Energy_ev	-3949.46904
PM7_Electronic_Energy_ev	-34697.76172
PM7_Dipole_Debye	7.45337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.183
PM7_LUMO_Energy_ev	-3.707
PM7_COSMO_Area_square_ang	422.75
PM7_COSMO_Volue_cubic_ang	495.7
PM7_Electron_Affinity_ev	3.707
PM7_Ionization_Energy_ev	11.183
PM7_Energy_Gap_ev	7.476
PM7_Global_Hardness_ev	3.738
PM7_Global_Softness_ev	0.2675227394328518
PM7_Chemical_Potential_ev	-7.445
PM7_Electronigativity_ev	7.445
PM7_Back_Donation_Energy_ev	-0.9345
PM7_Electrophilicity_ev	7.414128544676298
OPENEYE_Name	1-benzhydryl-4-[(~{E})-cinnamyl]piperazin-1-ium
SMILES	c1ccc(cc1)C=CCN2CC[NH+](CC2)C(c3ccccc3)c4ccccc4
Canonical_SMILES	c1ccc(cc1)/C=C/CN1CC[N@H+](CC1)C(c1ccccc1)c1ccccc1
InChI	1/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/p+1/fC26H29N2/h28H/q+1
InChI_3D	1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/p+1/b13-10+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,20,10,11,19,12,13,14,15,25,21,22,23,24,16,17,18,26,27,28/E:(2,3)(4,5)(6,7,8,9)(11,12)(14,15,16,17)(19,20)(21,22)(24,25)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s16;w19;;;s21;s22;s20;s17s18;s21s22s25;s23s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;/rC:1.7334,-6.008,0;-2.6827,5.727,0;2.6159,5.2737,0;.8659,-5.5105,0;2.6009,-5.5105,0;-1.6988,5.9054,0;-3.0257,4.7876,0;2.7943,4.2897,0;1.6765,5.6166,0;.8659,-4.5053,0;2.6009,-4.5053,0;-1.0511,5.1366,0;-2.3781,4.0188,0;2.0255,3.6421,0;.9077,4.969,0;1.7334,-3.9976,0;-1.3875,4.1894,0;1.0784,3.9785,0;1.7334,-2.9976,0;.8674,-2.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-6.508,0;-3.0049,6.1094,0;2.9983,5.5958,0;.4333,-5.7611,0;3.0336,-5.7611,0;-1.5293,6.3758,0;-3.5181,4.7005,0;3.2647,4.1203,0;1.5895,6.109,0;.4322,-4.2566,0;3.0347,-4.2566,0;-.5592,5.2258,0;-2.5496,3.5491,0;2.1148,3.1501,0;.4381,5.1405,0;2.1664,-2.7476,0;.4344,-2.7476,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	DB00568_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00568_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00568_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00568_p7.sdf