CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188617 (2530606)

Formula C₂₉H₃₃NO₃

MW 443.58

InChIKey QJSPMOOVWMFQPI-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.71

logP 6.9014

PSA 49.77

MR 139.295

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.5391

PM7_Total_Energy_ev -5079.48243

PM7_Electronic_Energy_ev -51423.04499

PM7_Dipole_Debye 4.30675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.701

PM7_LUMO_Energy_ev -0.235

PM7_COSMO_Area_square_ang 431.37

PM7_COSMO_Volue_cubic_ang 564.24

PM7_Electron_Affinity_ev 0.235

PM7_Ionization_Energy_ev 7.701

PM7_Energy_Gap_ev 7.466

PM7_Global_Hardness_ev 3.733

PM7_Global_Softness_ev 0.2678810608090008

PM7_Chemical_Potential_ev -3.968

PM7_Electronigativity_ev 3.968

PM7_Back_Donation_Energy_ev -0.93325

PM7_Electrophilicity_ev 2.1088968657915887

OPENEYE_Name (2~{S})-2-~{tert}-butoxy-2-[(5~{S})-1,4,5-trimethyl-2-(p-tolyl)-6~{H}-phenanthridin-3-yl]acetic acid

SMILES c1ccc2c(c1)-c3c(c(c(c(c3N(C2)C)C)C(C(=O)O)OC(C)(C)C)c4ccc(cc4)C)C

Canonical_SMILES OC(=O)[C@H](c1c(c2ccc(cc2)C)c(C)c2c(c1C)N(C)Cc1c2cccc1)OC(C)(C)C

InChI 1/C29H33NO3/c1-17-12-14-20(15-13-17)23-18(2)24-22-11-9-8-10-21(22)16-30(7)26(24)19(3)25(23)27(28(31)32)33-29(4,5)6/h8-15,27H,16H2,1-7H3,(H,31,32)/f/h31H

InChI_3D 1S/C29H33NO3/c1-17-12-14-20(15-13-17)23-18(2)24-22-11-9-8-10-21(22)16-30(7)26(24)19(3)25(23)27(28(31)32)33-29(4,5)6/h8-15,27H,16H2,1-7H3,(H,31,32)/t27-/m0/s1

AuxInfo 1/1/N:21,22,23,24,25,26,27,2,1,6,3,7,8,4,5,20,14,15,17,9,13,10,11,12,16,18,28,19,29,30,31,32,33/E:(4,5,6)(12,13)(14,15)(31,32)/F:21,22,23,24,25,26,27,2,1,6,3,7,8,4,5,20,14,15,17,9,13,10,11,12,16,18,28,19,29,30,32,31,33/E:(4,5,6)(12,13)(14,15)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s9;s10;d6s10;s7d8;d11s12;s11;d16;d12s17;;s13;s14;s15;s17;;;;;s16s19;s24s25s26;s18s20s27;d19;s19;s28s29;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s32;/rC:-.5086,-.8754,0;;-1.5202,-.8698,0;-4.9313,-3.2239,0;-6.4282,-2.3465,0;-.5031,.8809,0;-5.4396,-4.0911,0;-6.9365,-3.2138,0;-5.4282,-2.356,0;-2.0212,.0035,0;-4.5433,-.8462,0;-3.0336,.0142,0;-1.5126,.8788,0;-6.4448,-4.0904,0;-3.5356,-.8539,0;-5.0414,.0275,0;-4.5316,.8935,0;-3.5316,.888,0;-6.0483,-.9655,0;-2.0126,1.7601,0;-6.9504,-4.9532,0;-2.6669,-2.3731,0;-5.396,2.4151,0;-9.0413,.0553,0;-8.0483,-.9516,0;-8.0344,1.0483,0;-3.5183,2.6286,0;-6.0414,.0345,0;-8.0413,.0484,0;-3.0211,1.761,0;-6.9178,-1.4595,0;-5.1858,-1.4715,0;-7.0414,.0414,0;-.2604,-1.3094,0;.5,-.0019,0;-1.772,-1.3018,0;-4.4314,-3.2264,0;-6.6747,-1.9115,0;-.2525,1.3136,0;-5.1912,-4.525,0;-7.4365,-3.209,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-6.5191,-5.206,0;-7.3818,-4.7003,0;-7.2033,-5.3845,0;-2.2329,-2.1249,0;-3.101,-2.6213,0;-2.4187,-2.8071,0;-5.8307,2.1681,0;-4.9613,2.6621,0;-5.643,2.8499,0;-9.0378,.5553,0;-9.0448,-.4447,0;-9.5413,.0588,0;-8.5483,-.9481,0;-7.5483,-.9551,0;-8.0518,-1.4516,0;-8.5344,1.0518,0;-7.5344,1.0449,0;-8.0309,1.5483,0;-3.9521,2.38,0;-3.0845,2.8772,0;-3.7669,3.0624,0;-6.0379,.5344,0;-5.1893,-1.9715,0;

Duplicates CHEMBL5188617

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188617.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188617.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188617.sdf

Formula	C₂₉H₃₃NO₃
MW	443.58
InChIKey	QJSPMOOVWMFQPI-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.71
logP	6.9014
PSA	49.77
MR	139.295
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.5391
PM7_Total_Energy_ev	-5079.48243
PM7_Electronic_Energy_ev	-51423.04499
PM7_Dipole_Debye	4.30675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.701
PM7_LUMO_Energy_ev	-0.235
PM7_COSMO_Area_square_ang	431.37
PM7_COSMO_Volue_cubic_ang	564.24
PM7_Electron_Affinity_ev	0.235
PM7_Ionization_Energy_ev	7.701
PM7_Energy_Gap_ev	7.466
PM7_Global_Hardness_ev	3.733
PM7_Global_Softness_ev	0.2678810608090008
PM7_Chemical_Potential_ev	-3.968
PM7_Electronigativity_ev	3.968
PM7_Back_Donation_Energy_ev	-0.93325
PM7_Electrophilicity_ev	2.1088968657915887
OPENEYE_Name	(2~{S})-2-~{tert}-butoxy-2-[(5~{S})-1,4,5-trimethyl-2-(p-tolyl)-6~{H}-phenanthridin-3-yl]acetic acid
SMILES	c1ccc2c(c1)-c3c(c(c(c(c3N(C2)C)C)C(C(=O)O)OC(C)(C)C)c4ccc(cc4)C)C
Canonical_SMILES	OC(=O)[C@H](c1c(c2ccc(cc2)C)c(C)c2c(c1C)N(C)Cc1c2cccc1)OC(C)(C)C
InChI	1/C29H33NO3/c1-17-12-14-20(15-13-17)23-18(2)24-22-11-9-8-10-21(22)16-30(7)26(24)19(3)25(23)27(28(31)32)33-29(4,5)6/h8-15,27H,16H2,1-7H3,(H,31,32)/f/h31H
InChI_3D	1S/C29H33NO3/c1-17-12-14-20(15-13-17)23-18(2)24-22-11-9-8-10-21(22)16-30(7)26(24)19(3)25(23)27(28(31)32)33-29(4,5)6/h8-15,27H,16H2,1-7H3,(H,31,32)/t27-/m0/s1
AuxInfo	1/1/N:21,22,23,24,25,26,27,2,1,6,3,7,8,4,5,20,14,15,17,9,13,10,11,12,16,18,28,19,29,30,31,32,33/E:(4,5,6)(12,13)(14,15)(31,32)/F:21,22,23,24,25,26,27,2,1,6,3,7,8,4,5,20,14,15,17,9,13,10,11,12,16,18,28,19,29,30,32,31,33/E:(4,5,6)(12,13)(14,15)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s9;s10;d6s10;s7d8;d11s12;s11;d16;d12s17;;s13;s14;s15;s17;;;;;s16s19;s24s25s26;s18s20s27;d19;s19;s28s29;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s32;/rC:-.5086,-.8754,0;;-1.5202,-.8698,0;-4.9313,-3.2239,0;-6.4282,-2.3465,0;-.5031,.8809,0;-5.4396,-4.0911,0;-6.9365,-3.2138,0;-5.4282,-2.356,0;-2.0212,.0035,0;-4.5433,-.8462,0;-3.0336,.0142,0;-1.5126,.8788,0;-6.4448,-4.0904,0;-3.5356,-.8539,0;-5.0414,.0275,0;-4.5316,.8935,0;-3.5316,.888,0;-6.0483,-.9655,0;-2.0126,1.7601,0;-6.9504,-4.9532,0;-2.6669,-2.3731,0;-5.396,2.4151,0;-9.0413,.0553,0;-8.0483,-.9516,0;-8.0344,1.0483,0;-3.5183,2.6286,0;-6.0414,.0345,0;-8.0413,.0484,0;-3.0211,1.761,0;-6.9178,-1.4595,0;-5.1858,-1.4715,0;-7.0414,.0414,0;-.2604,-1.3094,0;.5,-.0019,0;-1.772,-1.3018,0;-4.4314,-3.2264,0;-6.6747,-1.9115,0;-.2525,1.3136,0;-5.1912,-4.525,0;-7.4365,-3.209,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-6.5191,-5.206,0;-7.3818,-4.7003,0;-7.2033,-5.3845,0;-2.2329,-2.1249,0;-3.101,-2.6213,0;-2.4187,-2.8071,0;-5.8307,2.1681,0;-4.9613,2.6621,0;-5.643,2.8499,0;-9.0378,.5553,0;-9.0448,-.4447,0;-9.5413,.0588,0;-8.5483,-.9481,0;-7.5483,-.9551,0;-8.0518,-1.4516,0;-8.5344,1.0518,0;-7.5344,1.0449,0;-8.0309,1.5483,0;-3.9521,2.38,0;-3.0845,2.8772,0;-3.7669,3.0624,0;-6.0379,.5344,0;-5.1893,-1.9715,0;
Duplicates	CHEMBL5188617
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188617.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188617.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188617.sdf