CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195785 (2538515)

Formula C₃₀H₂₇N₃O₃

MW 477.56

InChIKey CARBBLQDDPWMLR-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.5

logP 6.23

PSA 84.08

MR 143.285

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.27035

PM7_Total_Energy_ev -5493.44991

PM7_Electronic_Energy_ev -54146.00505

PM7_Dipole_Debye 7.18392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.391

PM7_LUMO_Energy_ev -0.975

PM7_COSMO_Area_square_ang 437.86

PM7_COSMO_Volue_cubic_ang 587.39

PM7_Electron_Affinity_ev 0.975

PM7_Ionization_Energy_ev 8.391

PM7_Energy_Gap_ev 7.416

PM7_Global_Hardness_ev 3.708

PM7_Global_Softness_ev 0.2696871628910464

PM7_Chemical_Potential_ev -4.683

PM7_Electronigativity_ev 4.683

PM7_Back_Donation_Energy_ev -0.927

PM7_Electrophilicity_ev 2.9571856796116505

OPENEYE_Name methyl 4-[2-[3-[(2,6-dimethylphenyl)carbamoyl]-9~{H}-pyrido[3,4-b]indol-1-yl]ethyl]benzoate

SMILES c1ccc2c(c1)c3cc(nc(c3[nH]2)CCc4ccc(cc4)C(=O)OC)C(=O)Nc5c(cccc5C)C

Canonical_SMILES COC(=O)c1ccc(cc1)CCc1nc(cc2c1[nH]c1c2cccc1)C(=O)Nc1c(C)cccc1C

InChI 1/C30H27N3O3/c1-18-7-6-8-19(2)27(18)33-29(34)26-17-23-22-9-4-5-10-24(22)32-28(23)25(31-26)16-13-20-11-14-21(15-12-20)30(35)36-3/h4-12,14-15,17,32H,13,16H2,1-3H3,(H,33,34)/f/h33H

InChI_3D 1S/C30H27N3O3/c1-18-7-6-8-19(2)27(18)33-29(34)26-17-23-22-9-4-5-10-24(22)32-28(23)25(31-26)16-13-20-11-14-21(15-12-20)30(35)36-3/h4-12,14-15,17,32H,13,16H2,1-3H3,(H,33,34)

AuxInfo 1/1/N:26,27,28,1,2,3,7,8,4,11,9,10,29,5,6,30,12,17,18,16,15,13,14,19,23,22,21,20,25,24,31,32,33,35,34,36/E:(1,2)(7,8)(11,12)(14,15)(18,19)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;s3;d5;s6;s2;;d4;d12s13;s5d6;s9d10;s7;d8;d11s13;s14;d17s18;s12;d20;s15;s22;s17;s18;;s16;s23s29;d22s23;s19s20;s21s25;d24;d25;s24s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s32;s33;/rC:;-.3143,.9606,0;7.1831,-4.4892,0;.9816,-.2059,0;6.1656,5.73,0;4.5151,6.265,0;7.4954,-3.5392,0;6.2054,-4.6993,0;5.8556,4.7738,0;4.2051,5.3088,0;.3605,1.7075,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;5.4937,6.4707,0;4.8738,4.5583,0;6.8233,-2.7918,0;5.5332,-3.9519,0;1.3429,1.4971,0;2.9705,1.497,0;5.8388,-2.9943,0;4.3095,.0013,0;3.9487,1.7045,0;5.8021,7.422,0;4.9782,-.7423,0;7.1357,-1.8418,0;4.5556,-4.1621,0;7.4498,6.8879,0;4.5654,3.607,0;4.2571,2.6558,0;4.6201,.9615,0;2.1552,2.0893,0;4.6686,-1.6931,0;5.1325,8.1647,0;5.9565,-.5349,0;6.7801,7.6306,0;-.3337,-.3724,0;-.8034,1.0645,0;7.5174,-4.8609,0;1.1369,-.6812,0;6.6544,5.835,0;4.1808,6.6368,0;7.9847,-3.4362,0;6.0513,-5.175,0;6.1915,4.4034,0;3.7158,5.2059,0;.2068,2.1833,0;3.1701,-.6803,0;7.6107,-1.998,0;6.6607,-1.6856,0;7.2919,-1.3668,0;4.4505,-3.6733,0;4.6607,-4.6509,0;4.0667,-4.2672,0;7.8211,7.2227,0;7.0784,6.5531,0;7.7846,6.5165,0;5.0411,3.4529,0;4.0898,3.7612,0;3.7814,2.8099,0;4.7327,2.5016,0;2.1548,2.5893,0;4.1794,-1.7968,0;

Duplicates CHEMBL5195785

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195785.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195785.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195785.sdf

Formula	C₃₀H₂₇N₃O₃
MW	477.56
InChIKey	CARBBLQDDPWMLR-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.5
logP	6.23
PSA	84.08
MR	143.285
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.27035
PM7_Total_Energy_ev	-5493.44991
PM7_Electronic_Energy_ev	-54146.00505
PM7_Dipole_Debye	7.18392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.391
PM7_LUMO_Energy_ev	-0.975
PM7_COSMO_Area_square_ang	437.86
PM7_COSMO_Volue_cubic_ang	587.39
PM7_Electron_Affinity_ev	0.975
PM7_Ionization_Energy_ev	8.391
PM7_Energy_Gap_ev	7.416
PM7_Global_Hardness_ev	3.708
PM7_Global_Softness_ev	0.2696871628910464
PM7_Chemical_Potential_ev	-4.683
PM7_Electronigativity_ev	4.683
PM7_Back_Donation_Energy_ev	-0.927
PM7_Electrophilicity_ev	2.9571856796116505
OPENEYE_Name	methyl 4-[2-[3-[(2,6-dimethylphenyl)carbamoyl]-9~{H}-pyrido[3,4-b]indol-1-yl]ethyl]benzoate
SMILES	c1ccc2c(c1)c3cc(nc(c3[nH]2)CCc4ccc(cc4)C(=O)OC)C(=O)Nc5c(cccc5C)C
Canonical_SMILES	COC(=O)c1ccc(cc1)CCc1nc(cc2c1[nH]c1c2cccc1)C(=O)Nc1c(C)cccc1C
InChI	1/C30H27N3O3/c1-18-7-6-8-19(2)27(18)33-29(34)26-17-23-22-9-4-5-10-24(22)32-28(23)25(31-26)16-13-20-11-14-21(15-12-20)30(35)36-3/h4-12,14-15,17,32H,13,16H2,1-3H3,(H,33,34)/f/h33H
InChI_3D	1S/C30H27N3O3/c1-18-7-6-8-19(2)27(18)33-29(34)26-17-23-22-9-4-5-10-24(22)32-28(23)25(31-26)16-13-20-11-14-21(15-12-20)30(35)36-3/h4-12,14-15,17,32H,13,16H2,1-3H3,(H,33,34)
AuxInfo	1/1/N:26,27,28,1,2,3,7,8,4,11,9,10,29,5,6,30,12,17,18,16,15,13,14,19,23,22,21,20,25,24,31,32,33,35,34,36/E:(1,2)(7,8)(11,12)(14,15)(18,19)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;s3;d5;s6;s2;;d4;d12s13;s5d6;s9d10;s7;d8;d11s13;s14;d17s18;s12;d20;s15;s22;s17;s18;;s16;s23s29;d22s23;s19s20;s21s25;d24;d25;s24s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s32;s33;/rC:;-.3143,.9606,0;7.1831,-4.4892,0;.9816,-.2059,0;6.1656,5.73,0;4.5151,6.265,0;7.4954,-3.5392,0;6.2054,-4.6993,0;5.8556,4.7738,0;4.2051,5.3088,0;.3605,1.7075,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;5.4937,6.4707,0;4.8738,4.5583,0;6.8233,-2.7918,0;5.5332,-3.9519,0;1.3429,1.4971,0;2.9705,1.497,0;5.8388,-2.9943,0;4.3095,.0013,0;3.9487,1.7045,0;5.8021,7.422,0;4.9782,-.7423,0;7.1357,-1.8418,0;4.5556,-4.1621,0;7.4498,6.8879,0;4.5654,3.607,0;4.2571,2.6558,0;4.6201,.9615,0;2.1552,2.0893,0;4.6686,-1.6931,0;5.1325,8.1647,0;5.9565,-.5349,0;6.7801,7.6306,0;-.3337,-.3724,0;-.8034,1.0645,0;7.5174,-4.8609,0;1.1369,-.6812,0;6.6544,5.835,0;4.1808,6.6368,0;7.9847,-3.4362,0;6.0513,-5.175,0;6.1915,4.4034,0;3.7158,5.2059,0;.2068,2.1833,0;3.1701,-.6803,0;7.6107,-1.998,0;6.6607,-1.6856,0;7.2919,-1.3668,0;4.4505,-3.6733,0;4.6607,-4.6509,0;4.0667,-4.2672,0;7.8211,7.2227,0;7.0784,6.5531,0;7.7846,6.5165,0;5.0411,3.4529,0;4.0898,3.7612,0;3.7814,2.8099,0;4.7327,2.5016,0;2.1548,2.5893,0;4.1794,-1.7968,0;
Duplicates	CHEMBL5195785
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195785.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195785.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195785.sdf