CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15641_p0 (12555)

Formula C₂₆H₂₉NO₂

MW 387.52

InChIKey ZQZFYGIXNQKOAV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.57

logP 5.7017

PSA 32.7

MR 121.745

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.35184

PM7_Total_Energy_ev -4360.68832

PM7_Electronic_Energy_ev -38074.39321

PM7_Dipole_Debye 1.31586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.682

PM7_LUMO_Energy_ev 0.009

PM7_COSMO_Area_square_ang 428.7

PM7_COSMO_Volue_cubic_ang 513.38

PM7_Electron_Affinity_ev -0.009

PM7_Ionization_Energy_ev 8.682

PM7_Energy_Gap_ev 8.691

PM7_Global_Hardness_ev 4.3455

PM7_Global_Softness_ev 0.23012311586698883

PM7_Chemical_Potential_ev -4.3365

PM7_Electronigativity_ev 4.3365

PM7_Back_Donation_Energy_ev -1.086375

PM7_Electrophilicity_ev 2.1637593199861924

OPENEYE_Name 3-[(~{E})-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-but-1-enyl]phenol

SMILES c1ccc(cc1)C(=C(c2ccc(cc2)OCCN(C)C)c3cccc(c3)O)CC

Canonical_SMILES CC/C(=C(c1cccc(c1)O)/c1ccc(cc1)OCCN(C)C)/c1ccccc1

InChI 1/C26H29NO2/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3/h5-16,19,28H,4,17-18H2,1-3H3

InChI_3D 1S/C26H29NO2/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3/h5-16,19,28H,4,17-18H2,1-3H3/b26-25+

AuxInfo 1/0/N:21,22,23,24,1,2,3,4,5,6,7,10,8,9,11,12,25,26,13,15,14,16,18,17,20,19,27,28,29/E:(2,3)(6,7)(9,10)(13,14)(15,16)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;d8;s9;;s8d9;d5s6;s7d13;s11d12;d10s13;s14s16;s15w19;;;;s20s21;;s25;s22s23s25;s18;s17s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;4.1166,2.6379,0;-.8675,1.5027,0;.8675,1.5027,0;3.2483,3.1342,0;-.0015,5.7579,0;1.7335,5.7579,0;4.118,1.6327,0;-.0015,6.7631,0;1.7335,6.7631,0;2.383,1.6302,0;.866,5.2604,0;0,2.0104,0;2.3816,2.6354,0;.866,7.2708,0;3.2513,1.1238,0;.866,3.5104,0;0,3.0104,0;-1.7321,4.0104,0;-2.5981,9.2708,0;-1.7321,10.7708,0;-.866,3.5104,0;-.866,9.2708,0;0,8.7708,0;-1.7321,9.7708,0;3.2527,.1238,0;.866,8.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.5489,2.8892,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2476,3.6342,0;-.4341,5.5073,0;2.1662,5.5073,0;4.5521,1.3846,0;-.4352,7.0118,0;2.1673,7.0118,0;1.9496,1.3809,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-2.1651,4.2604,0;-2.3481,8.8378,0;-2.8481,9.7038,0;-3.0311,9.0208,0;-2.2321,10.7708,0;-1.2321,10.7708,0;-1.7321,11.2708,0;-1.116,3.0774,0;-.616,3.9434,0;-1.116,8.8378,0;-.616,9.7038,0;.25,9.2038,0;-.25,8.3378,0;3.6861,-.1256,0;

Duplicates DB15641_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15641_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15641_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15641_p0.sdf

Formula	C₂₆H₂₉NO₂
MW	387.52
InChIKey	ZQZFYGIXNQKOAV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.57
logP	5.7017
PSA	32.7
MR	121.745
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.35184
PM7_Total_Energy_ev	-4360.68832
PM7_Electronic_Energy_ev	-38074.39321
PM7_Dipole_Debye	1.31586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.682
PM7_LUMO_Energy_ev	0.009
PM7_COSMO_Area_square_ang	428.7
PM7_COSMO_Volue_cubic_ang	513.38
PM7_Electron_Affinity_ev	-0.009
PM7_Ionization_Energy_ev	8.682
PM7_Energy_Gap_ev	8.691
PM7_Global_Hardness_ev	4.3455
PM7_Global_Softness_ev	0.23012311586698883
PM7_Chemical_Potential_ev	-4.3365
PM7_Electronigativity_ev	4.3365
PM7_Back_Donation_Energy_ev	-1.086375
PM7_Electrophilicity_ev	2.1637593199861924
OPENEYE_Name	3-[(~{E})-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-but-1-enyl]phenol
SMILES	c1ccc(cc1)C(=C(c2ccc(cc2)OCCN(C)C)c3cccc(c3)O)CC
Canonical_SMILES	CC/C(=C(c1cccc(c1)O)/c1ccc(cc1)OCCN(C)C)/c1ccccc1
InChI	1/C26H29NO2/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3/h5-16,19,28H,4,17-18H2,1-3H3
InChI_3D	1S/C26H29NO2/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3/h5-16,19,28H,4,17-18H2,1-3H3/b26-25+
AuxInfo	1/0/N:21,22,23,24,1,2,3,4,5,6,7,10,8,9,11,12,25,26,13,15,14,16,18,17,20,19,27,28,29/E:(2,3)(6,7)(9,10)(13,14)(15,16)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;d8;s9;;s8d9;d5s6;s7d13;s11d12;d10s13;s14s16;s15w19;;;;s20s21;;s25;s22s23s25;s18;s17s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;4.1166,2.6379,0;-.8675,1.5027,0;.8675,1.5027,0;3.2483,3.1342,0;-.0015,5.7579,0;1.7335,5.7579,0;4.118,1.6327,0;-.0015,6.7631,0;1.7335,6.7631,0;2.383,1.6302,0;.866,5.2604,0;0,2.0104,0;2.3816,2.6354,0;.866,7.2708,0;3.2513,1.1238,0;.866,3.5104,0;0,3.0104,0;-1.7321,4.0104,0;-2.5981,9.2708,0;-1.7321,10.7708,0;-.866,3.5104,0;-.866,9.2708,0;0,8.7708,0;-1.7321,9.7708,0;3.2527,.1238,0;.866,8.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.5489,2.8892,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2476,3.6342,0;-.4341,5.5073,0;2.1662,5.5073,0;4.5521,1.3846,0;-.4352,7.0118,0;2.1673,7.0118,0;1.9496,1.3809,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-2.1651,4.2604,0;-2.3481,8.8378,0;-2.8481,9.7038,0;-3.0311,9.0208,0;-2.2321,10.7708,0;-1.2321,10.7708,0;-1.7321,11.2708,0;-1.116,3.0774,0;-.616,3.9434,0;-1.116,8.8378,0;-.616,9.7038,0;.25,9.2038,0;-.25,8.3378,0;3.6861,-.1256,0;
Duplicates	DB15641_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15641_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15641_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15641_p0.sdf