CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193597 (2536105)

Formula C₂₉H₃₀N₆O₃

MW 510.59

InChIKey JQEDEQAGAOVIPS-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.91

logP 3.7998

PSA 103.45

MR 154.098

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.62192

PM7_Total_Energy_ev -5967.84105

PM7_Electronic_Energy_ev -59497.61806

PM7_Dipole_Debye 3.63683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.489

PM7_LUMO_Energy_ev -0.717

PM7_COSMO_Area_square_ang 489.59

PM7_COSMO_Volue_cubic_ang 625.66

PM7_Electron_Affinity_ev 0.717

PM7_Ionization_Energy_ev 8.489

PM7_Energy_Gap_ev 7.772

PM7_Global_Hardness_ev 3.886

PM7_Global_Softness_ev 0.2573340195573855

PM7_Chemical_Potential_ev -4.603

PM7_Electronigativity_ev 4.603

PM7_Back_Donation_Energy_ev -0.9715

PM7_Electrophilicity_ev 2.7261462943901185

OPENEYE_Name 1-[4-[[[5-[3-(2-naphthyloxy)azetidine-1-carbonyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one

SMILES c1ccc2cc(ccc2c1)OC3CN(C3)C(=O)c4c[nH]c5c4c(ncn5)NCC6CCN(CC6)C(=O)C=C

Canonical_SMILES C=CC(=O)N1CCC(CC1)CNc1ncnc2c1c(c[nH]2)C(=O)N1CC(C1)Oc1ccc2c(c1)cccc2

InChI 1/C29H30N6O3/c1-2-25(36)34-11-9-19(10-12-34)14-30-27-26-24(15-31-28(26)33-18-32-27)29(37)35-16-23(17-35)38-22-8-7-20-5-3-4-6-21(20)13-22/h2-8,13,15,18-19,23H,1,9-12,14,16-17H2,(H2,30,31,32,33)/f/h30-31H

InChI_3D 1S/C29H30N6O3/c1-2-25(36)34-11-9-19(10-12-34)14-30-27-26-24(15-31-28(26)33-18-32-27)29(37)35-16-23(17-35)38-22-8-7-20-5-3-4-6-21(20)13-22/h2-8,13,15,18-19,23H,1,9-12,14,16-17H2,(H2,30,31,32,33)

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,21,22,23,24,7,29,8,25,26,9,27,10,11,14,28,13,20,12,16,15,19,35,32,31,30,34,33,37,36,38/E:(9,10)(11,12)(16,17)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3s5;d4s7s10;;d8s12;s6d7;d12;s12;;d17;s13;s18;;;s21;s22;;;s21s22;s25s26;s27;d9s15;s9d16;s8s15;s19s25s26;s20s23s24;s16s29;d19;d20;s14s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s32;s35;/rC:7.1366,3.727,0;6.293,4.2745,0;7.0817,2.728,0;5.3946,3.823,0;6.1375,1.2713,0;5.2429,.8135,0;4.4518,2.3685,0;.592,-.8146,0;-2.6938,-1.3168,0;6.1909,2.2699,0;5.348,2.8186,0;-.9578,-.311,0;;4.4001,1.3622,0;-.9578,-1.3181,0;-1.8258,.1969,0;-6.5676,6.5118,0;-6.2247,5.5724,0;.309,.951,0;-5.2397,5.3998,0;-5.1929,2.7417,0;-3.5631,3.3367,0;-5.5376,3.686,0;-3.9078,4.281,0;1.8318,1.9975,0;2.1258,.6143,0;-4.2074,2.5719,0;2.6704,1.4529,0;-2.6918,1.6969,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;1.2872,1.1589,0;-4.8968,4.4604,0;-1.8258,1.1969,0;-.3601,1.6942,0;-4.5977,6.1664,0;3.5091,.9082,0;7.5824,3.9535,0;6.3205,4.7738,0;7.5011,2.4559,0;4.9752,4.0952,0;6.5569,.9991,0;5.217,.3142,0;4.0331,2.6419,0;1.092,-.8146,0;-3.1265,-1.5674,0;-7.0601,6.5982,0;-6.2466,6.8951,0;-6.5457,5.1891,0;-5.1914,2.2417,0;-5.6851,2.654,0;-3.1301,3.5867,0;-3.2421,2.9534,0;-5.9699,3.4347,0;-5.8609,4.0674,0;-3.9063,4.781,0;-3.4153,4.3673,0;2.1042,2.4168,0;1.4125,2.2698,0;1.8534,.195,0;2.5451,.342,0;-4.3775,2.1017,0;2.9427,1.8722,0;-2.4418,2.1299,0;-2.9418,1.2639,0;.1545,-2.1049,0;-1.3928,1.4469,0;

Duplicates CHEMBL5193597

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193597.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193597.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193597.sdf

Formula	C₂₉H₃₀N₆O₃
MW	510.59
InChIKey	JQEDEQAGAOVIPS-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.91
logP	3.7998
PSA	103.45
MR	154.098
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.62192
PM7_Total_Energy_ev	-5967.84105
PM7_Electronic_Energy_ev	-59497.61806
PM7_Dipole_Debye	3.63683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.489
PM7_LUMO_Energy_ev	-0.717
PM7_COSMO_Area_square_ang	489.59
PM7_COSMO_Volue_cubic_ang	625.66
PM7_Electron_Affinity_ev	0.717
PM7_Ionization_Energy_ev	8.489
PM7_Energy_Gap_ev	7.772
PM7_Global_Hardness_ev	3.886
PM7_Global_Softness_ev	0.2573340195573855
PM7_Chemical_Potential_ev	-4.603
PM7_Electronigativity_ev	4.603
PM7_Back_Donation_Energy_ev	-0.9715
PM7_Electrophilicity_ev	2.7261462943901185
OPENEYE_Name	1-[4-[[[5-[3-(2-naphthyloxy)azetidine-1-carbonyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one
SMILES	c1ccc2cc(ccc2c1)OC3CN(C3)C(=O)c4c[nH]c5c4c(ncn5)NCC6CCN(CC6)C(=O)C=C
Canonical_SMILES	C=CC(=O)N1CCC(CC1)CNc1ncnc2c1c(c[nH]2)C(=O)N1CC(C1)Oc1ccc2c(c1)cccc2
InChI	1/C29H30N6O3/c1-2-25(36)34-11-9-19(10-12-34)14-30-27-26-24(15-31-28(26)33-18-32-27)29(37)35-16-23(17-35)38-22-8-7-20-5-3-4-6-21(20)13-22/h2-8,13,15,18-19,23H,1,9-12,14,16-17H2,(H2,30,31,32,33)/f/h30-31H
InChI_3D	1S/C29H30N6O3/c1-2-25(36)34-11-9-19(10-12-34)14-30-27-26-24(15-31-28(26)33-18-32-27)29(37)35-16-23(17-35)38-22-8-7-20-5-3-4-6-21(20)13-22/h2-8,13,15,18-19,23H,1,9-12,14,16-17H2,(H2,30,31,32,33)
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,21,22,23,24,7,29,8,25,26,9,27,10,11,14,28,13,20,12,16,15,19,35,32,31,30,34,33,37,36,38/E:(9,10)(11,12)(16,17)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3s5;d4s7s10;;d8s12;s6d7;d12;s12;;d17;s13;s18;;;s21;s22;;;s21s22;s25s26;s27;d9s15;s9d16;s8s15;s19s25s26;s20s23s24;s16s29;d19;d20;s14s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s32;s35;/rC:7.1366,3.727,0;6.293,4.2745,0;7.0817,2.728,0;5.3946,3.823,0;6.1375,1.2713,0;5.2429,.8135,0;4.4518,2.3685,0;.592,-.8146,0;-2.6938,-1.3168,0;6.1909,2.2699,0;5.348,2.8186,0;-.9578,-.311,0;;4.4001,1.3622,0;-.9578,-1.3181,0;-1.8258,.1969,0;-6.5676,6.5118,0;-6.2247,5.5724,0;.309,.951,0;-5.2397,5.3998,0;-5.1929,2.7417,0;-3.5631,3.3367,0;-5.5376,3.686,0;-3.9078,4.281,0;1.8318,1.9975,0;2.1258,.6143,0;-4.2074,2.5719,0;2.6704,1.4529,0;-2.6918,1.6969,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;1.2872,1.1589,0;-4.8968,4.4604,0;-1.8258,1.1969,0;-.3601,1.6942,0;-4.5977,6.1664,0;3.5091,.9082,0;7.5824,3.9535,0;6.3205,4.7738,0;7.5011,2.4559,0;4.9752,4.0952,0;6.5569,.9991,0;5.217,.3142,0;4.0331,2.6419,0;1.092,-.8146,0;-3.1265,-1.5674,0;-7.0601,6.5982,0;-6.2466,6.8951,0;-6.5457,5.1891,0;-5.1914,2.2417,0;-5.6851,2.654,0;-3.1301,3.5867,0;-3.2421,2.9534,0;-5.9699,3.4347,0;-5.8609,4.0674,0;-3.9063,4.781,0;-3.4153,4.3673,0;2.1042,2.4168,0;1.4125,2.2698,0;1.8534,.195,0;2.5451,.342,0;-4.3775,2.1017,0;2.9427,1.8722,0;-2.4418,2.1299,0;-2.9418,1.2639,0;.1545,-2.1049,0;-1.3928,1.4469,0;
Duplicates	CHEMBL5193597
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193597.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193597.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193597.sdf