CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197865 (2540772)

Formula C₃₀H₃₀N₄O

MW 462.59

InChIKey BUXPICKKXLZSCY-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.86

logP 6.5094

PSA 61.02

MR 146.213

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.90573

PM7_Total_Energy_ev -5129.28926

PM7_Electronic_Energy_ev -51569.49079

PM7_Dipole_Debye 4.94824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.651

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 440.92

PM7_COSMO_Volue_cubic_ang 585.27

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 7.651

PM7_Energy_Gap_ev 6.849

PM7_Global_Hardness_ev 3.4245

PM7_Global_Softness_ev 0.2920134326179004

PM7_Chemical_Potential_ev -4.2265

PM7_Electronigativity_ev 4.2265

PM7_Back_Donation_Energy_ev -0.856125

PM7_Electrophilicity_ev 2.608162103956782

OPENEYE_Name 1-[2-[4-(dimethylamino)phenyl]ethyl]-~{N}-(2,6-dimethylphenyl)-9~{H}-pyrido[3,4-b]indole-3-carboxamide

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

Canonical_SMILES O=C(c1nc(CCc2ccc(cc2)N(C)C)c2c(c1)c1ccccc1[nH]2)Nc1c(C)cccc1C

InChI 1/C30H30N4O/c1-19-8-7-9-20(2)28(19)33-30(35)27-18-24-23-10-5-6-11-25(23)32-29(24)26(31-27)17-14-21-12-15-22(16-13-21)34(3)4/h5-13,15-16,18,32H,14,17H2,1-4H3,(H,33,35)/f/h33H

InChI_3D 1S/C30H30N4O/c1-19-8-7-9-20(2)28(19)33-30(35)27-18-24-23-10-5-6-11-25(23)32-29(24)26(31-27)17-14-21-12-15-22(16-13-21)34(3)4/h5-13,15-16,18,32H,14,17H2,1-4H3,(H,33,35)

AuxInfo 1/1/N:25,26,27,28,1,2,3,5,6,4,9,7,8,29,10,11,30,12,16,17,15,20,13,14,18,23,22,21,19,24,31,32,33,34,35/E:(1,2)(3,4)(8,9)(12,13)(15,16)(19,20)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;;s2;d7;s8;;d4;d12s13;s7d8;s5;d6;d9s13;s14;s10d11;d16s17;s12;d19;s22;s16;s17;;;s15;s23s29;d22s23;s18s19;s21s24;s20s27s28;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;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;7.4954,-3.5392,0;6.2054,-4.6993,0;5.8524,4.764,0;4.202,5.2991,0;.3605,1.7075,0;6.1624,5.7203,0;4.512,6.2553,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;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;5.4937,6.4707,0;5.8388,-2.9943,0;4.3095,.0013,0;3.9487,1.7045,0;4.9782,-.7423,0;7.1357,-1.8418,0;4.5556,-4.1621,0;6.7801,7.6306,0;5.1325,8.1647,0;4.5654,3.607,0;4.2571,2.6558,0;4.6201,.9615,0;2.1552,2.0893,0;4.6686,-1.6931,0;5.8021,7.422,0;5.9565,-.5349,0;-.3337,-.3724,0;-.8034,1.0645,0;7.5174,-4.8609,0;1.1369,-.6812,0;7.9847,-3.4362,0;6.0513,-5.175,0;6.1867,4.3922,0;3.7131,5.1941,0;.2068,2.1833,0;6.6517,5.8231,0;4.176,6.6256,0;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;6.8844,7.1416,0;6.6758,8.1196,0;7.2691,7.7349,0;5.5038,8.4995,0;4.7611,7.8299,0;4.7977,8.536,0;4.0898,3.7612,0;5.0411,3.4529,0;3.7814,2.8099,0;4.7327,2.5016,0;2.1548,2.5893,0;4.1794,-1.7968,0;

Duplicates CHEMBL5197865

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197865.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197865.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197865.sdf

Formula	C₃₀H₃₀N₄O
MW	462.59
InChIKey	BUXPICKKXLZSCY-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.86
logP	6.5094
PSA	61.02
MR	146.213
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.90573
PM7_Total_Energy_ev	-5129.28926
PM7_Electronic_Energy_ev	-51569.49079
PM7_Dipole_Debye	4.94824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.651
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	440.92
PM7_COSMO_Volue_cubic_ang	585.27
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	7.651
PM7_Energy_Gap_ev	6.849
PM7_Global_Hardness_ev	3.4245
PM7_Global_Softness_ev	0.2920134326179004
PM7_Chemical_Potential_ev	-4.2265
PM7_Electronigativity_ev	4.2265
PM7_Back_Donation_Energy_ev	-0.856125
PM7_Electrophilicity_ev	2.608162103956782
OPENEYE_Name	1-[2-[4-(dimethylamino)phenyl]ethyl]-~{N}-(2,6-dimethylphenyl)-9~{H}-pyrido[3,4-b]indole-3-carboxamide
SMILES	c1ccc2c(c1)c3cc(nc(c3[nH]2)CCc4ccc(cc4)N(C)C)C(=O)Nc5c(cccc5C)C
Canonical_SMILES	O=C(c1nc(CCc2ccc(cc2)N(C)C)c2c(c1)c1ccccc1[nH]2)Nc1c(C)cccc1C
InChI	1/C30H30N4O/c1-19-8-7-9-20(2)28(19)33-30(35)27-18-24-23-10-5-6-11-25(23)32-29(24)26(31-27)17-14-21-12-15-22(16-13-21)34(3)4/h5-13,15-16,18,32H,14,17H2,1-4H3,(H,33,35)/f/h33H
InChI_3D	1S/C30H30N4O/c1-19-8-7-9-20(2)28(19)33-30(35)27-18-24-23-10-5-6-11-25(23)32-29(24)26(31-27)17-14-21-12-15-22(16-13-21)34(3)4/h5-13,15-16,18,32H,14,17H2,1-4H3,(H,33,35)
AuxInfo	1/1/N:25,26,27,28,1,2,3,5,6,4,9,7,8,29,10,11,30,12,16,17,15,20,13,14,18,23,22,21,19,24,31,32,33,34,35/E:(1,2)(3,4)(8,9)(12,13)(15,16)(19,20)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;;s2;d7;s8;;d4;d12s13;s7d8;s5;d6;d9s13;s14;s10d11;d16s17;s12;d19;s22;s16;s17;;;s15;s23s29;d22s23;s18s19;s21s24;s20s27s28;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;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;7.4954,-3.5392,0;6.2054,-4.6993,0;5.8524,4.764,0;4.202,5.2991,0;.3605,1.7075,0;6.1624,5.7203,0;4.512,6.2553,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;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;5.4937,6.4707,0;5.8388,-2.9943,0;4.3095,.0013,0;3.9487,1.7045,0;4.9782,-.7423,0;7.1357,-1.8418,0;4.5556,-4.1621,0;6.7801,7.6306,0;5.1325,8.1647,0;4.5654,3.607,0;4.2571,2.6558,0;4.6201,.9615,0;2.1552,2.0893,0;4.6686,-1.6931,0;5.8021,7.422,0;5.9565,-.5349,0;-.3337,-.3724,0;-.8034,1.0645,0;7.5174,-4.8609,0;1.1369,-.6812,0;7.9847,-3.4362,0;6.0513,-5.175,0;6.1867,4.3922,0;3.7131,5.1941,0;.2068,2.1833,0;6.6517,5.8231,0;4.176,6.6256,0;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;6.8844,7.1416,0;6.6758,8.1196,0;7.2691,7.7349,0;5.5038,8.4995,0;4.7611,7.8299,0;4.7977,8.536,0;4.0898,3.7612,0;5.0411,3.4529,0;3.7814,2.8099,0;4.7327,2.5016,0;2.1548,2.5893,0;4.1794,-1.7968,0;
Duplicates	CHEMBL5197865
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197865.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197865.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197865.sdf