CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185764 (2527563)

Formula C₂₉H₃₂N₂O₃

MW 456.58

InChIKey XYQKCWAQYQYXSQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 14

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.19

logP 7.5523

PSA 75.21

MR 139.934

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.51796

PM7_Total_Energy_ev -5251.75617

PM7_Electronic_Energy_ev -46421.10016

PM7_Dipole_Debye 3.54742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.722

PM7_LUMO_Energy_ev -0.969

PM7_COSMO_Area_square_ang 526

PM7_COSMO_Volue_cubic_ang 589.14

PM7_Electron_Affinity_ev 0.969

PM7_Ionization_Energy_ev 8.722

PM7_Energy_Gap_ev 7.753

PM7_Global_Hardness_ev 3.8765

PM7_Global_Softness_ev 0.2579646588417387

PM7_Chemical_Potential_ev -4.8455

PM7_Electronigativity_ev 4.8455

PM7_Back_Donation_Energy_ev -0.969125

PM7_Electrophilicity_ev 3.0283593770153487

OPENEYE_Name undec-10-enyl 1-(4-hydroxyphenyl)-9~{H}-pyrido[3,4-b]indole-3-carboxylate

SMILES c1ccc2c(c1)c3cc(nc(c3[nH]2)c4ccc(cc4)O)C(=O)OCCCCCCCCCC=C

Canonical_SMILES C=CCCCCCCCCCOC(=O)c1nc(c2ccc(cc2)O)c2c(c1)c1ccccc1[nH]2

InChI 1/C29H32N2O3/c1-2-3-4-5-6-7-8-9-12-19-34-29(33)26-20-24-23-13-10-11-14-25(23)30-28(24)27(31-26)21-15-17-22(32)18-16-21/h2,10-11,13-18,20,30,32H,1,3-9,12,19H2

InChI_3D 1S/C29H32N2O3/c1-2-3-4-5-6-7-8-9-12-19-34-29(33)26-20-24-23-13-10-11-14-25(23)30-28(24)27(31-26)21-15-17-22(32)18-16-21/h2,10-11,13-18,20,30,32H,1,3-9,12,19H2

AuxInfo 1/0/N:18,19,21,22,23,24,25,26,27,1,2,28,3,6,4,5,7,8,29,9,12,15,10,11,13,17,16,14,20,31,30,33,32,34/E:(15,16)(17,18)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;d9s10;s4d5;d6s10;s11;s7d8;s12d14;s9;;d18;s17;s19;s21;s22;s23;s24;s25;s26;s27;s28;s16d17;s13s14;d20;s15;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;s33;/rC:;-.3143,.9606,0;.9816,-.2059,0;3.5853,3.3965,0;5.2357,2.8615,0;.3605,1.7075,0;3.8952,4.3527,0;5.5457,3.8177,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;4.2571,2.6558,0;1.3429,1.4971,0;2.9705,1.497,0;4.877,4.5682,0;3.9487,1.7045,0;4.3095,.0013,0;12.3336,-8.9213,0;12.6432,-7.9704,0;4.9782,-.7423,0;11.9746,-7.2269,0;11.3059,-6.4833,0;10.6372,-5.7398,0;9.9685,-4.9962,0;9.2998,-4.2527,0;8.6312,-3.5091,0;7.9625,-2.7656,0;7.2938,-2.022,0;6.6251,-1.2785,0;4.6201,.9615,0;2.1552,2.0893,0;4.6686,-1.6931,0;5.1854,5.5195,0;5.9565,-.5349,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;3.0964,3.2915,0;5.57,2.4897,0;.2068,2.1833,0;3.5593,4.7231,0;6.035,3.9206,0;3.1701,-.6803,0;12.668,-9.2931,0;11.8445,-9.025,0;13.1324,-7.8668,0;11.6028,-7.5612,0;12.3463,-6.8926,0;10.9341,-6.8177,0;11.6777,-6.149,0;10.2654,-6.0741,0;11.009,-5.4055,0;9.5967,-5.3306,0;10.3403,-4.6619,0;8.9281,-4.587,0;9.6716,-3.9184,0;8.2594,-3.8435,0;9.0029,-3.1748,0;7.5907,-3.0999,0;8.3343,-2.4312,0;6.922,-2.3564,0;7.6656,-1.6877,0;6.2534,-1.6128,0;6.9969,-.9441,0;2.1548,2.5893,0;4.8506,5.8908,0;

Duplicates CHEMBL5185764

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185764.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185764.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185764.sdf

Formula	C₂₉H₃₂N₂O₃
MW	456.58
InChIKey	XYQKCWAQYQYXSQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	14
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.19
logP	7.5523
PSA	75.21
MR	139.934
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.51796
PM7_Total_Energy_ev	-5251.75617
PM7_Electronic_Energy_ev	-46421.10016
PM7_Dipole_Debye	3.54742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.722
PM7_LUMO_Energy_ev	-0.969
PM7_COSMO_Area_square_ang	526
PM7_COSMO_Volue_cubic_ang	589.14
PM7_Electron_Affinity_ev	0.969
PM7_Ionization_Energy_ev	8.722
PM7_Energy_Gap_ev	7.753
PM7_Global_Hardness_ev	3.8765
PM7_Global_Softness_ev	0.2579646588417387
PM7_Chemical_Potential_ev	-4.8455
PM7_Electronigativity_ev	4.8455
PM7_Back_Donation_Energy_ev	-0.969125
PM7_Electrophilicity_ev	3.0283593770153487
OPENEYE_Name	undec-10-enyl 1-(4-hydroxyphenyl)-9~{H}-pyrido[3,4-b]indole-3-carboxylate
SMILES	c1ccc2c(c1)c3cc(nc(c3[nH]2)c4ccc(cc4)O)C(=O)OCCCCCCCCCC=C
Canonical_SMILES	C=CCCCCCCCCCOC(=O)c1nc(c2ccc(cc2)O)c2c(c1)c1ccccc1[nH]2
InChI	1/C29H32N2O3/c1-2-3-4-5-6-7-8-9-12-19-34-29(33)26-20-24-23-13-10-11-14-25(23)30-28(24)27(31-26)21-15-17-22(32)18-16-21/h2,10-11,13-18,20,30,32H,1,3-9,12,19H2
InChI_3D	1S/C29H32N2O3/c1-2-3-4-5-6-7-8-9-12-19-34-29(33)26-20-24-23-13-10-11-14-25(23)30-28(24)27(31-26)21-15-17-22(32)18-16-21/h2,10-11,13-18,20,30,32H,1,3-9,12,19H2
AuxInfo	1/0/N:18,19,21,22,23,24,25,26,27,1,2,28,3,6,4,5,7,8,29,9,12,15,10,11,13,17,16,14,20,31,30,33,32,34/E:(15,16)(17,18)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;d9s10;s4d5;d6s10;s11;s7d8;s12d14;s9;;d18;s17;s19;s21;s22;s23;s24;s25;s26;s27;s28;s16d17;s13s14;d20;s15;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;s33;/rC:;-.3143,.9606,0;.9816,-.2059,0;3.5853,3.3965,0;5.2357,2.8615,0;.3605,1.7075,0;3.8952,4.3527,0;5.5457,3.8177,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;4.2571,2.6558,0;1.3429,1.4971,0;2.9705,1.497,0;4.877,4.5682,0;3.9487,1.7045,0;4.3095,.0013,0;12.3336,-8.9213,0;12.6432,-7.9704,0;4.9782,-.7423,0;11.9746,-7.2269,0;11.3059,-6.4833,0;10.6372,-5.7398,0;9.9685,-4.9962,0;9.2998,-4.2527,0;8.6312,-3.5091,0;7.9625,-2.7656,0;7.2938,-2.022,0;6.6251,-1.2785,0;4.6201,.9615,0;2.1552,2.0893,0;4.6686,-1.6931,0;5.1854,5.5195,0;5.9565,-.5349,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;3.0964,3.2915,0;5.57,2.4897,0;.2068,2.1833,0;3.5593,4.7231,0;6.035,3.9206,0;3.1701,-.6803,0;12.668,-9.2931,0;11.8445,-9.025,0;13.1324,-7.8668,0;11.6028,-7.5612,0;12.3463,-6.8926,0;10.9341,-6.8177,0;11.6777,-6.149,0;10.2654,-6.0741,0;11.009,-5.4055,0;9.5967,-5.3306,0;10.3403,-4.6619,0;8.9281,-4.587,0;9.6716,-3.9184,0;8.2594,-3.8435,0;9.0029,-3.1748,0;7.5907,-3.0999,0;8.3343,-2.4312,0;6.922,-2.3564,0;7.6656,-1.6877,0;6.2534,-1.6128,0;6.9969,-.9441,0;2.1548,2.5893,0;4.8506,5.8908,0;
Duplicates	CHEMBL5185764
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185764.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185764.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185764.sdf