CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05414_p0 (5425)

Formula C₂₉H₃₂N₂O₃

MW 456.58

InChIKey JICOGKJOQXTAIP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 70

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 0

XLogP3 0

XLogP 4.96

logP 5.8788

PSA 57.86

MR 142.166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.98134

PM7_Total_Energy_ev -5251.3959

PM7_Electronic_Energy_ev -48377.2115

PM7_Dipole_Debye 4.03903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.037

PM7_LUMO_Energy_ev -0.137

PM7_COSMO_Area_square_ang 479.97

PM7_COSMO_Volue_cubic_ang 571.45

PM7_Electron_Affinity_ev 0.137

PM7_Ionization_Energy_ev 8.037

PM7_Energy_Gap_ev 7.9

PM7_Global_Hardness_ev 3.95

PM7_Global_Softness_ev 0.25316455696202533

PM7_Chemical_Potential_ev -4.087

PM7_Electronigativity_ev 4.087

PM7_Back_Donation_Energy_ev -0.9875

PM7_Electrophilicity_ev 2.11437582278481

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

SMILES c1cc(ccc1c2c(c3cc(ccc3n2Cc4ccc(cc4)OCCN5CCCCC5)O)C)O

Canonical_SMILES Oc1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O

InChI 1/C29H32N2O3/c1-21-27-19-25(33)11-14-28(27)31(29(21)23-7-9-24(32)10-8-23)20-22-5-12-26(13-6-22)34-18-17-30-15-3-2-4-16-30/h5-14,19,32-33H,2-4,15-18,20H2,1H3

InChI_3D 1S/C29H32N2O3/c1-21-27-19-25(33)11-14-28(27)31(29(21)23-7-9-24(32)10-8-23)20-22-5-12-26(13-6-22)34-18-17-30-15-3-2-4-16-30/h5-14,19,32-33H,2-4,15-18,20H2,1H3

AuxInfo 1/0/N:26,21,22,23,3,4,1,2,6,7,10,8,9,5,24,25,28,29,11,27,15,14,13,17,19,18,12,16,20,31,30,32,33,34/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s11;s1d2;s3d4;s12;s5d12;s6d7;s8d9;s10d11;s13d15;;s21;s21;s22;s23;s15;s14;;s28;s16s20s27;s24s25s28;s17;s19;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s32;s33;/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;.8894,9.8055,0;1.8669,10.0163,0;.5776,8.8553,0;2.5396,9.2693,0;1.2502,8.1083,0;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;.3943,9.8756,0;.8714,10.3052,0;1.6787,10.4795,0;2.2907,10.2816,0;.2694,8.4616,0;.1366,9.0909,0;2.8466,9.6639,0;2.982,9.0363,0;1.4357,7.644,0;.8257,7.8442,0;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 DB05414_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05414_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05414_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05414_p0.sdf

Formula	C₂₉H₃₂N₂O₃
MW	456.58
InChIKey	JICOGKJOQXTAIP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	70
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	0
XLogP3	0
XLogP	4.96
logP	5.8788
PSA	57.86
MR	142.166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.98134
PM7_Total_Energy_ev	-5251.3959
PM7_Electronic_Energy_ev	-48377.2115
PM7_Dipole_Debye	4.03903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.037
PM7_LUMO_Energy_ev	-0.137
PM7_COSMO_Area_square_ang	479.97
PM7_COSMO_Volue_cubic_ang	571.45
PM7_Electron_Affinity_ev	0.137
PM7_Ionization_Energy_ev	8.037
PM7_Energy_Gap_ev	7.9
PM7_Global_Hardness_ev	3.95
PM7_Global_Softness_ev	0.25316455696202533
PM7_Chemical_Potential_ev	-4.087
PM7_Electronigativity_ev	4.087
PM7_Back_Donation_Energy_ev	-0.9875
PM7_Electrophilicity_ev	2.11437582278481
OPENEYE_Name	2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(1-piperidyl)ethoxy]phenyl]methyl]indol-5-ol
SMILES	c1cc(ccc1c2c(c3cc(ccc3n2Cc4ccc(cc4)OCCN5CCCCC5)O)C)O
Canonical_SMILES	Oc1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O
InChI	1/C29H32N2O3/c1-21-27-19-25(33)11-14-28(27)31(29(21)23-7-9-24(32)10-8-23)20-22-5-12-26(13-6-22)34-18-17-30-15-3-2-4-16-30/h5-14,19,32-33H,2-4,15-18,20H2,1H3
InChI_3D	1S/C29H32N2O3/c1-21-27-19-25(33)11-14-28(27)31(29(21)23-7-9-24(32)10-8-23)20-22-5-12-26(13-6-22)34-18-17-30-15-3-2-4-16-30/h5-14,19,32-33H,2-4,15-18,20H2,1H3
AuxInfo	1/0/N:26,21,22,23,3,4,1,2,6,7,10,8,9,5,24,25,28,29,11,27,15,14,13,17,19,18,12,16,20,31,30,32,33,34/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s11;s1d2;s3d4;s12;s5d12;s6d7;s8d9;s10d11;s13d15;;s21;s21;s22;s23;s15;s14;;s28;s16s20s27;s24s25s28;s17;s19;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s32;s33;/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;.8894,9.8055,0;1.8669,10.0163,0;.5776,8.8553,0;2.5396,9.2693,0;1.2502,8.1083,0;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;.3943,9.8756,0;.8714,10.3052,0;1.6787,10.4795,0;2.2907,10.2816,0;.2694,8.4616,0;.1366,9.0909,0;2.8466,9.6639,0;2.982,9.0363,0;1.4357,7.644,0;.8257,7.8442,0;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	DB05414_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05414_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05414_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05414_p0.sdf