CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06401_p0 (5820)

Formula C₃₀H₃₄N₂O₃

MW 470.61

InChIKey UCJGJABZCDBEDK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.46

logP 6.2689

PSA 57.86

MR 146.973

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.41635

PM7_Total_Energy_ev -5400.99003

PM7_Electronic_Energy_ev -51543.97641

PM7_Dipole_Debye 5.68601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.996

PM7_LUMO_Energy_ev -0.099

PM7_COSMO_Area_square_ang 492.26

PM7_COSMO_Volue_cubic_ang 592.15

PM7_Electron_Affinity_ev 0.099

PM7_Ionization_Energy_ev 7.996

PM7_Energy_Gap_ev 7.897

PM7_Global_Hardness_ev 3.9485

PM7_Global_Softness_ev 0.2532607319235153

PM7_Chemical_Potential_ev -4.0475

PM7_Electronigativity_ev 4.0475

PM7_Back_Donation_Energy_ev -0.987125

PM7_Electrophilicity_ev 2.0744911042167913

OPENEYE_Name 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-indol-5-ol

SMILES c1cc(ccc1c2c(c3cc(ccc3n2Cc4ccc(cc4)OCCN5CCCCCC5)O)C)O

Canonical_SMILES Oc1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)OCCN1CCCCCC1)c1ccc(cc1)O

InChI 1/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3

InChI_3D 1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3

AuxInfo 1/0/N:27,21,22,23,24,3,4,1,2,6,7,10,8,9,5,25,26,29,30,11,28,15,14,13,17,19,18,12,16,20,32,31,33,34,35/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s11;s1d2;s3d4;s12;s5d12;s6d7;s8d9;s10d11;s13d15;;s21;s21;s22;s23;s24;s15;s14;;s29;s16s20s28;s25s26s29;s17;s19;s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s33;s34;/rC:4.7832,1.3699,0;4.7834,-.3651,0;2.6405,3.9602,0;4.2906,3.4241,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;2.9511,4.9162,0;4.6012,4.3801,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;3.3118,3.219,0;2.6938,-.3125,0;1.736,1.0058,0;6.2962,.5025,0;3.933,5.131,0;;3.2858,.5023,0;1.1312,10.2783,0;.3868,9.6019,0;2.1242,10.1154,0;.4451,8.6002,0;2.6154,9.2362,0;1.2685,8.0275,0;3.0028,-1.2636,0;3.0028,2.268,0;2.9038,7.5684,0;3.5729,6.8252,0;2.6938,1.3169,0;2.2346,8.3115,0;7.2962,.5025,0;-.8653,-.5013,0;4.242,6.0821,0;4.5326,1.8025,0;4.5327,-.7978,0;2.1516,3.8556,0;4.6246,3.0521,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;2.6154,5.2868,0;5.0906,4.4826,0;-.4337,1.2545,0;.8677,-.9978,0;.7213,10.5646,0;1.3195,10.7415,0;-.0931,9.4615,0;.1422,10.038,0;2.0936,10.6144,0;2.604,10.2561,0;.257,8.1369,0;-.0482,8.6817,0;2.987,9.5707,0;3.024,8.948,0;1.5134,7.5915,0;.8984,7.6913,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;3.4783,2.1135,0;2.5273,2.4225,0;2.5322,7.2338,0;3.2753,7.9029,0;3.9445,7.1598,0;3.2013,6.4907,0;7.5462,.9356,0;-.8646,-1.0013,0;

Duplicates DB06401_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06401_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06401_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06401_p0.sdf

Formula	C₃₀H₃₄N₂O₃
MW	470.61
InChIKey	UCJGJABZCDBEDK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.46
logP	6.2689
PSA	57.86
MR	146.973
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.41635
PM7_Total_Energy_ev	-5400.99003
PM7_Electronic_Energy_ev	-51543.97641
PM7_Dipole_Debye	5.68601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.996
PM7_LUMO_Energy_ev	-0.099
PM7_COSMO_Area_square_ang	492.26
PM7_COSMO_Volue_cubic_ang	592.15
PM7_Electron_Affinity_ev	0.099
PM7_Ionization_Energy_ev	7.996
PM7_Energy_Gap_ev	7.897
PM7_Global_Hardness_ev	3.9485
PM7_Global_Softness_ev	0.2532607319235153
PM7_Chemical_Potential_ev	-4.0475
PM7_Electronigativity_ev	4.0475
PM7_Back_Donation_Energy_ev	-0.987125
PM7_Electrophilicity_ev	2.0744911042167913
OPENEYE_Name	1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-indol-5-ol
SMILES	c1cc(ccc1c2c(c3cc(ccc3n2Cc4ccc(cc4)OCCN5CCCCCC5)O)C)O
Canonical_SMILES	Oc1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)OCCN1CCCCCC1)c1ccc(cc1)O
InChI	1/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3
InChI_3D	1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3
AuxInfo	1/0/N:27,21,22,23,24,3,4,1,2,6,7,10,8,9,5,25,26,29,30,11,28,15,14,13,17,19,18,12,16,20,32,31,33,34,35/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s11;s1d2;s3d4;s12;s5d12;s6d7;s8d9;s10d11;s13d15;;s21;s21;s22;s23;s24;s15;s14;;s29;s16s20s28;s25s26s29;s17;s19;s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s33;s34;/rC:4.7832,1.3699,0;4.7834,-.3651,0;2.6405,3.9602,0;4.2906,3.4241,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;2.9511,4.9162,0;4.6012,4.3801,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;3.3118,3.219,0;2.6938,-.3125,0;1.736,1.0058,0;6.2962,.5025,0;3.933,5.131,0;;3.2858,.5023,0;1.1312,10.2783,0;.3868,9.6019,0;2.1242,10.1154,0;.4451,8.6002,0;2.6154,9.2362,0;1.2685,8.0275,0;3.0028,-1.2636,0;3.0028,2.268,0;2.9038,7.5684,0;3.5729,6.8252,0;2.6938,1.3169,0;2.2346,8.3115,0;7.2962,.5025,0;-.8653,-.5013,0;4.242,6.0821,0;4.5326,1.8025,0;4.5327,-.7978,0;2.1516,3.8556,0;4.6246,3.0521,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;2.6154,5.2868,0;5.0906,4.4826,0;-.4337,1.2545,0;.8677,-.9978,0;.7213,10.5646,0;1.3195,10.7415,0;-.0931,9.4615,0;.1422,10.038,0;2.0936,10.6144,0;2.604,10.2561,0;.257,8.1369,0;-.0482,8.6817,0;2.987,9.5707,0;3.024,8.948,0;1.5134,7.5915,0;.8984,7.6913,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;3.4783,2.1135,0;2.5273,2.4225,0;2.5322,7.2338,0;3.2753,7.9029,0;3.9445,7.1598,0;3.2013,6.4907,0;7.5462,.9356,0;-.8646,-1.0013,0;
Duplicates	DB06401_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06401_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06401_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06401_p0.sdf