CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15641_p7 (12556)

Formula C₂₆H₃₀NO₂

MW 388.53

InChIKey ZQZFYGIXNQKOAV-HKOHMTAENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.57

logP 4.2846

PSA 33.9

MR 123.003

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.9086

PM7_Total_Energy_ev -4367.62582

PM7_Electronic_Energy_ev -38468.58491

PM7_Dipole_Debye 30.90779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.646

PM7_LUMO_Energy_ev -4.298

PM7_COSMO_Area_square_ang 428.69

PM7_COSMO_Volue_cubic_ang 512.9

PM7_Electron_Affinity_ev 4.298

PM7_Ionization_Energy_ev 10.646

PM7_Energy_Gap_ev 6.348

PM7_Global_Hardness_ev 3.174

PM7_Global_Softness_ev 0.315059861373661

PM7_Chemical_Potential_ev -7.472

PM7_Electronigativity_ev 7.472

PM7_Back_Donation_Energy_ev -0.7935

PM7_Electrophilicity_ev 8.795019533711406

OPENEYE_Name 2-[4-[(~{E})-1-(3-hydroxyphenyl)-2-phenyl-but-1-enyl]phenoxy]ethyl-dimethyl-ammonium

SMILES c1ccc(cc1)C(=C(c2ccc(cc2)OCC[NH+](C)C)c3cccc(c3)O)CC

Canonical_SMILES CC/C(=C(c1cccc(c1)O)/c1ccc(cc1)OCC[NH+](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/p+1/fC26H30NO2/h27H/q+1

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/p+1/b26-25+

AuxInfo 1/1/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)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;-2.2321,8.9048,0;-2.5981,10.2708,0;-.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;-2.6651,9.1548,0;-1.799,8.6548,0;-2.4821,8.4718,0;-2.8481,9.8378,0;-2.3481,10.7038,0;-3.0311,10.5208,0;-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;-1.4821,10.2038,0;

Duplicates DB15641_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15641_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15641_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15641_p7.sdf

Formula	C₂₆H₃₀NO₂
MW	388.53
InChIKey	ZQZFYGIXNQKOAV-HKOHMTAENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.57
logP	4.2846
PSA	33.9
MR	123.003
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.9086
PM7_Total_Energy_ev	-4367.62582
PM7_Electronic_Energy_ev	-38468.58491
PM7_Dipole_Debye	30.90779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.646
PM7_LUMO_Energy_ev	-4.298
PM7_COSMO_Area_square_ang	428.69
PM7_COSMO_Volue_cubic_ang	512.9
PM7_Electron_Affinity_ev	4.298
PM7_Ionization_Energy_ev	10.646
PM7_Energy_Gap_ev	6.348
PM7_Global_Hardness_ev	3.174
PM7_Global_Softness_ev	0.315059861373661
PM7_Chemical_Potential_ev	-7.472
PM7_Electronigativity_ev	7.472
PM7_Back_Donation_Energy_ev	-0.7935
PM7_Electrophilicity_ev	8.795019533711406
OPENEYE_Name	2-[4-[(~{E})-1-(3-hydroxyphenyl)-2-phenyl-but-1-enyl]phenoxy]ethyl-dimethyl-ammonium
SMILES	c1ccc(cc1)C(=C(c2ccc(cc2)OCC[NH+](C)C)c3cccc(c3)O)CC
Canonical_SMILES	CC/C(=C(c1cccc(c1)O)/c1ccc(cc1)OCC[NH+](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/p+1/fC26H30NO2/h27H/q+1
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/p+1/b26-25+
AuxInfo	1/1/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)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;-2.2321,8.9048,0;-2.5981,10.2708,0;-.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;-2.6651,9.1548,0;-1.799,8.6548,0;-2.4821,8.4718,0;-2.8481,9.8378,0;-2.3481,10.7038,0;-3.0311,10.5208,0;-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;-1.4821,10.2038,0;
Duplicates	DB15641_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15641_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15641_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15641_p7.sdf