CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00882_p7 (1017)

Formula C₂₆H₂₉ClNO

MW 406.97

InChIKey GKIRPKYJQBWNGO-ZYAGGDGHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.49

logP 5.1455

PSA 13.67

MR 125.776

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.65092

PM7_Total_Energy_ev -4325.8487

PM7_Electronic_Energy_ev -37604.23415

PM7_Dipole_Debye 31.10106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.917

PM7_LUMO_Energy_ev -4.066

PM7_COSMO_Area_square_ang 443.79

PM7_COSMO_Volue_cubic_ang 531.13

PM7_Electron_Affinity_ev 4.066

PM7_Ionization_Energy_ev 10.917

PM7_Energy_Gap_ev 6.851

PM7_Global_Hardness_ev 3.4255

PM7_Global_Softness_ev 0.29192818566632606

PM7_Chemical_Potential_ev -7.4915

PM7_Electronigativity_ev 7.4915

PM7_Back_Donation_Energy_ev -0.856375

PM7_Electrophilicity_ev 8.1918803459349

OPENEYE_Name 2-[4-[(~{E})-2-chloro-1,2-diphenyl-vinyl]phenoxy]ethyl-diethyl-ammonium

SMILES c1ccc(cc1)C(=C(c2ccccc2)Cl)c3ccc(cc3)OCC[NH+](CC)CC

Canonical_SMILES CC[NH+](CCOc1ccc(cc1)/C(=C(c1ccccc1)/Cl)/c1ccccc1)CC

InChI 1/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/p+1/fC26H29ClNO/h28H/q+1

InChI_3D 1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/p+1/b26-25+

AuxInfo 1/1/N:21,22,23,24,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,15,16,17,18,19,20,29,27,28/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;s15s16;s17w19;;;s21;s22;;s25;s23s24s25;s18s26;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:;3.4731,2.7552,0;-.8675,.4975,0;.8675,.4975,0;2.6085,2.2527,0;3.476,3.7552,0;-.8675,1.5027,0;.8675,1.5027,0;1.738,2.7553,0;2.6055,4.2578,0;-1.7306,3.7579,0;-.8631,5.2604,0;-2.6012,4.2605,0;-1.7337,5.763,0;0,2.0104,0;-.866,4.2604,0;1.7321,3.7604,0;-2.6071,5.2656,0;0,3.7604,0;.866,4.2604,0;-1.4731,8.7656,0;-3.4731,10.7656,0;-2.4731,8.7656,0;-3.4731,9.7656,0;-3.4731,7.7656,0;-3.4731,6.7656,0;-3.4731,8.7656,0;-3.4731,5.7656,0;.866,5.2604,0;0,-.5,0;3.9061,2.5052,0;-1.3001,.2469,0;1.3001,.2469,0;2.6092,1.7527,0;3.9094,4.0046,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3057,2.504,0;2.607,4.7578,0;-1.7299,3.2579,0;-.4297,5.5098,0;-3.0334,4.0092,0;-1.7322,6.263,0;-1.4731,9.2656,0;-1.4731,8.2656,0;-.9731,8.7656,0;-2.9731,10.7656,0;-3.9731,10.7656,0;-3.4731,11.2656,0;-2.4731,9.2656,0;-2.4731,8.2656,0;-3.9731,9.7656,0;-2.9731,9.7656,0;-2.9731,7.7656,0;-3.9731,7.7656,0;-3.9731,6.7656,0;-2.9731,6.7656,0;-3.9731,8.7656,0;

Duplicates DB00882_p7;DB06735_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00882_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00882_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00882_p7.sdf

Formula	C₂₆H₂₉ClNO
MW	406.97
InChIKey	GKIRPKYJQBWNGO-ZYAGGDGHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.49
logP	5.1455
PSA	13.67
MR	125.776
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.65092
PM7_Total_Energy_ev	-4325.8487
PM7_Electronic_Energy_ev	-37604.23415
PM7_Dipole_Debye	31.10106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.917
PM7_LUMO_Energy_ev	-4.066
PM7_COSMO_Area_square_ang	443.79
PM7_COSMO_Volue_cubic_ang	531.13
PM7_Electron_Affinity_ev	4.066
PM7_Ionization_Energy_ev	10.917
PM7_Energy_Gap_ev	6.851
PM7_Global_Hardness_ev	3.4255
PM7_Global_Softness_ev	0.29192818566632606
PM7_Chemical_Potential_ev	-7.4915
PM7_Electronigativity_ev	7.4915
PM7_Back_Donation_Energy_ev	-0.856375
PM7_Electrophilicity_ev	8.1918803459349
OPENEYE_Name	2-[4-[(~{E})-2-chloro-1,2-diphenyl-vinyl]phenoxy]ethyl-diethyl-ammonium
SMILES	c1ccc(cc1)C(=C(c2ccccc2)Cl)c3ccc(cc3)OCC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCOc1ccc(cc1)/C(=C(c1ccccc1)/Cl)/c1ccccc1)CC
InChI	1/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/p+1/fC26H29ClNO/h28H/q+1
InChI_3D	1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/p+1/b26-25+
AuxInfo	1/1/N:21,22,23,24,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,15,16,17,18,19,20,29,27,28/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;s15s16;s17w19;;;s21;s22;;s25;s23s24s25;s18s26;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:;3.4731,2.7552,0;-.8675,.4975,0;.8675,.4975,0;2.6085,2.2527,0;3.476,3.7552,0;-.8675,1.5027,0;.8675,1.5027,0;1.738,2.7553,0;2.6055,4.2578,0;-1.7306,3.7579,0;-.8631,5.2604,0;-2.6012,4.2605,0;-1.7337,5.763,0;0,2.0104,0;-.866,4.2604,0;1.7321,3.7604,0;-2.6071,5.2656,0;0,3.7604,0;.866,4.2604,0;-1.4731,8.7656,0;-3.4731,10.7656,0;-2.4731,8.7656,0;-3.4731,9.7656,0;-3.4731,7.7656,0;-3.4731,6.7656,0;-3.4731,8.7656,0;-3.4731,5.7656,0;.866,5.2604,0;0,-.5,0;3.9061,2.5052,0;-1.3001,.2469,0;1.3001,.2469,0;2.6092,1.7527,0;3.9094,4.0046,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3057,2.504,0;2.607,4.7578,0;-1.7299,3.2579,0;-.4297,5.5098,0;-3.0334,4.0092,0;-1.7322,6.263,0;-1.4731,9.2656,0;-1.4731,8.2656,0;-.9731,8.7656,0;-2.9731,10.7656,0;-3.9731,10.7656,0;-3.4731,11.2656,0;-2.4731,9.2656,0;-2.4731,8.2656,0;-3.9731,9.7656,0;-2.9731,9.7656,0;-2.9731,7.7656,0;-3.9731,7.7656,0;-3.9731,6.7656,0;-2.9731,6.7656,0;-3.9731,8.7656,0;
Duplicates	DB00882_p7;DB06735_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00882_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00882_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00882_p7.sdf