CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192192 (2534560)

Formula C₃₀H₃₃NO₄

MW 471.6

InChIKey XHLVDMGUIDBBHM-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.17

logP 6.8181

PSA 66.84

MR 144.302

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.26279

PM7_Total_Energy_ev -5498.40048

PM7_Electronic_Energy_ev -56525.40877

PM7_Dipole_Debye 2.07366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.623

PM7_LUMO_Energy_ev -0.531

PM7_COSMO_Area_square_ang 451.2

PM7_COSMO_Volue_cubic_ang 597.83

PM7_Electron_Affinity_ev 0.531

PM7_Ionization_Energy_ev 8.623

PM7_Energy_Gap_ev 8.092

PM7_Global_Hardness_ev 4.046

PM7_Global_Softness_ev 0.24715768660405338

PM7_Chemical_Potential_ev -4.577

PM7_Electronigativity_ev 4.577

PM7_Back_Donation_Energy_ev -1.0115

PM7_Electrophilicity_ev 2.5888444142362825

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

SMILES c1ccc2c(c1)-c3c(c(c(c(c3N(C2)C(=O)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(Cc1c2cccc1)C(=O)C)OC(C)(C)C

InChI 1/C30H33NO4/c1-17-12-14-21(15-13-17)24-18(2)25-23-11-9-8-10-22(23)16-31(20(4)32)27(25)19(3)26(24)28(29(33)34)35-30(5,6)7/h8-15,28H,16H2,1-7H3,(H,33,34)/f/h33H

InChI_3D 1S/C30H33NO4/c1-17-12-14-21(15-13-17)24-18(2)25-23-11-9-8-10-22(23)16-31(20(4)32)27(25)19(3)26(24)28(29(33)34)35-30(5,6)7/h8-15,28H,16H2,1-7H3,(H,33,34)/t28-/m0/s1

AuxInfo 1/1/N:22,23,24,25,26,27,28,2,1,6,3,7,8,4,5,21,14,15,17,19,9,13,10,11,12,16,18,29,20,30,31,32,33,34,35/E:(5,6,7)(12,13)(14,15)(33,34)/F:22,23,24,25,26,27,28,2,1,6,3,7,8,4,5,21,14,15,17,19,9,13,10,11,12,16,18,29,20,30,31,32,34,33,35/E:(5,6,7)(12,13)(14,15)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s9;s10;d6s10;s7d8;d11s12;s11;d16;d12s17;;;s13;s14;s15;s17;s19;;;;s16s20;s26s27s28;s18s19s21;d19;d20;s20;s29s30;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s34;/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;-3.8912,3.2794,0;-6.0483,-.9655,0;-2.0126,1.7601,0;-6.9504,-4.9532,0;-2.6669,-2.3731,0;-5.0255,1.763,0;-3.3884,4.1438,0;-9.0413,.0553,0;-8.0483,-.9516,0;-8.0344,1.0483,0;-6.0414,.0345,0;-8.0413,.0484,0;-3.0211,1.761,0;-4.8912,3.2826,0;-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;-5.4603,1.516,0;-4.5908,2.01,0;-5.2725,2.1977,0;-3.8206,4.3952,0;-2.9562,3.8924,0;-3.137,4.576,0;-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;-6.0379,.5344,0;-5.1893,-1.9715,0;

Duplicates CHEMBL5192192

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192192.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192192.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192192.sdf

Formula	C₃₀H₃₃NO₄
MW	471.6
InChIKey	XHLVDMGUIDBBHM-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.17
logP	6.8181
PSA	66.84
MR	144.302
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.26279
PM7_Total_Energy_ev	-5498.40048
PM7_Electronic_Energy_ev	-56525.40877
PM7_Dipole_Debye	2.07366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.623
PM7_LUMO_Energy_ev	-0.531
PM7_COSMO_Area_square_ang	451.2
PM7_COSMO_Volue_cubic_ang	597.83
PM7_Electron_Affinity_ev	0.531
PM7_Ionization_Energy_ev	8.623
PM7_Energy_Gap_ev	8.092
PM7_Global_Hardness_ev	4.046
PM7_Global_Softness_ev	0.24715768660405338
PM7_Chemical_Potential_ev	-4.577
PM7_Electronigativity_ev	4.577
PM7_Back_Donation_Energy_ev	-1.0115
PM7_Electrophilicity_ev	2.5888444142362825
OPENEYE_Name	(2~{S})-2-[5-acetyl-1,4-dimethyl-2-(p-tolyl)-6~{H}-phenanthridin-3-yl]-2-~{tert}-butoxy-acetic acid
SMILES	c1ccc2c(c1)-c3c(c(c(c(c3N(C2)C(=O)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(Cc1c2cccc1)C(=O)C)OC(C)(C)C
InChI	1/C30H33NO4/c1-17-12-14-21(15-13-17)24-18(2)25-23-11-9-8-10-22(23)16-31(20(4)32)27(25)19(3)26(24)28(29(33)34)35-30(5,6)7/h8-15,28H,16H2,1-7H3,(H,33,34)/f/h33H
InChI_3D	1S/C30H33NO4/c1-17-12-14-21(15-13-17)24-18(2)25-23-11-9-8-10-22(23)16-31(20(4)32)27(25)19(3)26(24)28(29(33)34)35-30(5,6)7/h8-15,28H,16H2,1-7H3,(H,33,34)/t28-/m0/s1
AuxInfo	1/1/N:22,23,24,25,26,27,28,2,1,6,3,7,8,4,5,21,14,15,17,19,9,13,10,11,12,16,18,29,20,30,31,32,33,34,35/E:(5,6,7)(12,13)(14,15)(33,34)/F:22,23,24,25,26,27,28,2,1,6,3,7,8,4,5,21,14,15,17,19,9,13,10,11,12,16,18,29,20,30,31,32,34,33,35/E:(5,6,7)(12,13)(14,15)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s9;s10;d6s10;s7d8;d11s12;s11;d16;d12s17;;;s13;s14;s15;s17;s19;;;;s16s20;s26s27s28;s18s19s21;d19;d20;s20;s29s30;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s34;/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;-3.8912,3.2794,0;-6.0483,-.9655,0;-2.0126,1.7601,0;-6.9504,-4.9532,0;-2.6669,-2.3731,0;-5.0255,1.763,0;-3.3884,4.1438,0;-9.0413,.0553,0;-8.0483,-.9516,0;-8.0344,1.0483,0;-6.0414,.0345,0;-8.0413,.0484,0;-3.0211,1.761,0;-4.8912,3.2826,0;-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;-5.4603,1.516,0;-4.5908,2.01,0;-5.2725,2.1977,0;-3.8206,4.3952,0;-2.9562,3.8924,0;-3.137,4.576,0;-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;-6.0379,.5344,0;-5.1893,-1.9715,0;
Duplicates	CHEMBL5192192
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192192.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192192.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192192.sdf