CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00882_p0 (1016)

Formula C₂₆H₂₈ClNO

MW 405.97

InChIKey GKIRPKYJQBWNGO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.49

logP 6.5626

PSA 12.47

MR 124.518

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.92325

PM7_Total_Energy_ev -4318.8028

PM7_Electronic_Energy_ev -37216.34701

PM7_Dipole_Debye 3.99479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.85

PM7_LUMO_Energy_ev -0.285

PM7_COSMO_Area_square_ang 442.13

PM7_COSMO_Volue_cubic_ang 527.79

PM7_Electron_Affinity_ev 0.285

PM7_Ionization_Energy_ev 8.85

PM7_Energy_Gap_ev 8.565

PM7_Global_Hardness_ev 4.2825

PM7_Global_Softness_ev 0.23350846468184472

PM7_Chemical_Potential_ev -4.5675

PM7_Electronigativity_ev 4.5675

PM7_Back_Donation_Energy_ev -1.070625

PM7_Electrophilicity_ev 2.4357333625218915

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

SMILES c1ccc(cc1)C(=C(c2ccccc2)Cl)c3ccc(cc3)OCCN(CC)CC

Canonical_SMILES CCN(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

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/b26-25+

AuxInfo 1/0/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)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;4.1226,1.6302,0;-.8675,.4975,0;.8675,.4975,0;3.258,1.1277,0;4.1255,2.6302,0;-.8675,1.5027,0;.8675,1.5027,0;2.3875,1.6303,0;3.255,3.1328,0;-1.7306,3.0079,0;-.8631,4.5104,0;-2.6012,3.5105,0;-1.7337,5.013,0;0,2.0104,0;-.866,3.5104,0;2.3816,2.6354,0;-2.6071,4.5156,0;0,3.0104,0;.866,3.5104,0;-1.7411,9.0156,0;-5.2052,9.0156,0;-2.6071,8.5156,0;-4.3391,8.5156,0;-3.4731,7.0156,0;-3.4731,6.0156,0;-3.4731,8.0156,0;-3.4731,5.0156,0;.866,4.5104,0;0,-.5,0;4.5556,1.3802,0;-1.3001,.2469,0;1.3001,.2469,0;3.2588,.6277,0;4.5589,2.8796,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9552,1.379,0;3.2565,3.6328,0;-1.7299,2.5079,0;-.4297,4.7598,0;-3.0334,3.2592,0;-1.7322,5.513,0;-1.4911,8.5826,0;-1.9911,9.4486,0;-1.308,9.2656,0;-4.9552,9.4486,0;-5.4552,8.5826,0;-5.6382,9.2656,0;-2.8571,8.9486,0;-2.3571,8.0826,0;-4.5891,8.0826,0;-4.0891,8.9486,0;-2.9731,7.0156,0;-3.9731,7.0156,0;-3.9731,6.0156,0;-2.9731,6.0156,0;

Duplicates DB00882_p0;DB06735_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00882_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00882_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00882_p0.sdf

Formula	C₂₆H₂₈ClNO
MW	405.97
InChIKey	GKIRPKYJQBWNGO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.49
logP	6.5626
PSA	12.47
MR	124.518
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.92325
PM7_Total_Energy_ev	-4318.8028
PM7_Electronic_Energy_ev	-37216.34701
PM7_Dipole_Debye	3.99479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.85
PM7_LUMO_Energy_ev	-0.285
PM7_COSMO_Area_square_ang	442.13
PM7_COSMO_Volue_cubic_ang	527.79
PM7_Electron_Affinity_ev	0.285
PM7_Ionization_Energy_ev	8.85
PM7_Energy_Gap_ev	8.565
PM7_Global_Hardness_ev	4.2825
PM7_Global_Softness_ev	0.23350846468184472
PM7_Chemical_Potential_ev	-4.5675
PM7_Electronigativity_ev	4.5675
PM7_Back_Donation_Energy_ev	-1.070625
PM7_Electrophilicity_ev	2.4357333625218915
OPENEYE_Name	2-[4-[(~{E})-2-chloro-1,2-diphenyl-vinyl]phenoxy]-~{N},~{N}-diethyl-ethanamine
SMILES	c1ccc(cc1)C(=C(c2ccccc2)Cl)c3ccc(cc3)OCCN(CC)CC
Canonical_SMILES	CCN(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
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/b26-25+
AuxInfo	1/0/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)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;4.1226,1.6302,0;-.8675,.4975,0;.8675,.4975,0;3.258,1.1277,0;4.1255,2.6302,0;-.8675,1.5027,0;.8675,1.5027,0;2.3875,1.6303,0;3.255,3.1328,0;-1.7306,3.0079,0;-.8631,4.5104,0;-2.6012,3.5105,0;-1.7337,5.013,0;0,2.0104,0;-.866,3.5104,0;2.3816,2.6354,0;-2.6071,4.5156,0;0,3.0104,0;.866,3.5104,0;-1.7411,9.0156,0;-5.2052,9.0156,0;-2.6071,8.5156,0;-4.3391,8.5156,0;-3.4731,7.0156,0;-3.4731,6.0156,0;-3.4731,8.0156,0;-3.4731,5.0156,0;.866,4.5104,0;0,-.5,0;4.5556,1.3802,0;-1.3001,.2469,0;1.3001,.2469,0;3.2588,.6277,0;4.5589,2.8796,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9552,1.379,0;3.2565,3.6328,0;-1.7299,2.5079,0;-.4297,4.7598,0;-3.0334,3.2592,0;-1.7322,5.513,0;-1.4911,8.5826,0;-1.9911,9.4486,0;-1.308,9.2656,0;-4.9552,9.4486,0;-5.4552,8.5826,0;-5.6382,9.2656,0;-2.8571,8.9486,0;-2.3571,8.0826,0;-4.5891,8.0826,0;-4.0891,8.9486,0;-2.9731,7.0156,0;-3.9731,7.0156,0;-3.9731,6.0156,0;-2.9731,6.0156,0;
Duplicates	DB00882_p0;DB06735_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00882_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00882_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00882_p0.sdf