CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192780_p0 (2535210)

Formula C₂₉H₃₉N₇O₃S

MW 565.73

InChIKey MWXGAMJNJKYTPA-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 84

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.53

logP 4.0707

PSA 112.17

MR 163.937

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.38224

PM7_Total_Energy_ev -6451.24541

PM7_Electronic_Energy_ev -61472.58787

PM7_Dipole_Debye 5.89942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.401

PM7_LUMO_Energy_ev -1.326

PM7_COSMO_Area_square_ang 594.42

PM7_COSMO_Volue_cubic_ang 686.9

PM7_Electron_Affinity_ev 1.326

PM7_Ionization_Energy_ev 8.401

PM7_Energy_Gap_ev 7.075

PM7_Global_Hardness_ev 3.5375

PM7_Global_Softness_ev 0.2826855123674912

PM7_Chemical_Potential_ev -4.8635

PM7_Electronigativity_ev 4.8635

PM7_Back_Donation_Energy_ev -0.884375

PM7_Electrophilicity_ev 3.3432695759717315

OPENEYE_Name ~{N}-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]-4-piperidyl]-6-[2-(dimethylamino)ethoxy]pyrido[3,2-d]pyrimidin-4-amine

SMILES c1cc(nc2c1ncnc2NC3CCN(CC3)CC4CN(C4)c5ccc(cc5)S(=O)(=O)C6CC6)OCCN(C)C

Canonical_SMILES CN(CCOc1ccc2c(n1)c(ncn2)NC1CCN(CC1)CC1CN(C1)c1ccc(cc1)S(=O)(=O)C1CC1)C

InChI 1/C29H39N7O3S/c1-34(2)15-16-39-27-10-9-26-28(33-27)29(31-20-30-26)32-22-11-13-35(14-12-22)17-21-18-36(19-21)23-3-5-24(6-4-23)40(37,38)25-7-8-25/h3-6,9-10,20-22,25H,7-8,11-19H2,1-2H3,(H,30,31,32)/f/h32H

InChI_3D 1S/C29H39N7O3S/c1-34(2)15-16-39-27-10-9-26-28(33-27)29(31-20-30-26)32-22-11-13-35(14-12-22)17-21-18-36(19-21)23-3-5-24(6-4-23)40(37,38)25-7-8-25/h3-6,9-10,20-22,25H,7-8,11-19H2,1-2H3,(H,30,31,32)

AuxInfo 1/1/N:25,26,2,3,4,5,14,15,1,6,16,17,18,19,28,29,27,20,21,7,22,23,10,11,24,8,13,9,12,30,31,35,32,36,34,33,37,38,39,40/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(18,19)(37,38)/F:m/E:m/CRV:40.6/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;d8;s2d3;s4d5;s9;s6;;s14;;;s16;s17;;;s20s21;s16s17;s14s15;;;s22;;s28;d7s8;s7d12;s9d13;s10s20s21;s18s19s27;s12s23;s25s26s28;;;s13s29;s11s24d37d38;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s35;/rC:-.8723,.5045,0;-8.0305,-9.8652,0;-8.7617,-8.2918,0;-8.942,-10.2888,0;-9.6732,-8.7154,0;;-3.4735,-.0022,0;-1.7377,-.0022,0;-1.7364,-1.0079,0;-7.9449,-8.8688,0;-9.768,-9.7161,0;-2.6056,-1.5057,0;.0013,-1.0057,0;-12.8361,-10.0541,0;-13.2602,-10.9597,0;-5.1073,-3.5497,0;-3.4777,-4.1452,0;-5.4523,-4.4939,0;-3.8227,-5.0894,0;-6.0989,-8.7906,0;-6.6948,-7.5082,0;-5.7557,-7.8514,0;-4.1218,-3.3802,0;-12.2619,-10.8751,0;3.4656,.9939,0;4.3315,-.5062,0;-5.155,-6.2077,0;2.5994,-.506,0;1.7334,-1.0059,0;-2.6056,.5056,0;-3.4735,-1.0079,0;-.8697,-1.5068,0;-7.038,-8.4474,0;-4.8118,-5.2685,0;-2.6059,-2.5057,0;3.4655,-.0061,0;-10.2534,-11.0444,0;-11.0963,-9.2307,0;.8673,-1.5058,0;-10.6749,-10.1376,0;-.8736,1.0045,0;-7.6208,-10.1519,0;-8.7167,-7.7938,0;-8.9848,-10.787,0;-10.0816,-8.4269,0;.4329,.2501,0;-3.9072,.2465,0;-13.2453,-9.7668,0;-12.4822,-9.7009,0;-13.3049,-11.4577,0;-13.7429,-10.8293,0;-5.1057,-3.0497,0;-5.5995,-3.4618,0;-3.0448,-4.3954,0;-3.1566,-3.762,0;-5.8845,-4.2425,0;-5.7757,-4.8752,0;-3.8214,-5.5894,0;-3.3303,-5.1759,0;-5.6293,-8.9622,0;-6.2705,-9.2602,0;-7.1645,-7.3366,0;-6.5232,-7.0386,0;-5.286,-8.023,0;-4.2917,-2.91,0;-12.1334,-11.3583,0;3.9656,.9938,0;2.9656,.994,0;3.4657,1.4939,0;4.5815,-.0732,0;4.0814,-.9392,0;4.7645,-.7563,0;-5.6246,-6.0361,0;-4.6854,-6.3793,0;2.3495,-.073,0;2.8494,-.939,0;1.9833,-1.4389,0;1.4834,-.5729,0;-2.173,-2.7558,0;

Duplicates CHEMBL5192780_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192780_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192780_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192780_p0.sdf

Formula	C₂₉H₃₉N₇O₃S
MW	565.73
InChIKey	MWXGAMJNJKYTPA-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	84
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.53
logP	4.0707
PSA	112.17
MR	163.937
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.38224
PM7_Total_Energy_ev	-6451.24541
PM7_Electronic_Energy_ev	-61472.58787
PM7_Dipole_Debye	5.89942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.401
PM7_LUMO_Energy_ev	-1.326
PM7_COSMO_Area_square_ang	594.42
PM7_COSMO_Volue_cubic_ang	686.9
PM7_Electron_Affinity_ev	1.326
PM7_Ionization_Energy_ev	8.401
PM7_Energy_Gap_ev	7.075
PM7_Global_Hardness_ev	3.5375
PM7_Global_Softness_ev	0.2826855123674912
PM7_Chemical_Potential_ev	-4.8635
PM7_Electronigativity_ev	4.8635
PM7_Back_Donation_Energy_ev	-0.884375
PM7_Electrophilicity_ev	3.3432695759717315
OPENEYE_Name	~{N}-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]-4-piperidyl]-6-[2-(dimethylamino)ethoxy]pyrido[3,2-d]pyrimidin-4-amine
SMILES	c1cc(nc2c1ncnc2NC3CCN(CC3)CC4CN(C4)c5ccc(cc5)S(=O)(=O)C6CC6)OCCN(C)C
Canonical_SMILES	CN(CCOc1ccc2c(n1)c(ncn2)NC1CCN(CC1)CC1CN(C1)c1ccc(cc1)S(=O)(=O)C1CC1)C
InChI	1/C29H39N7O3S/c1-34(2)15-16-39-27-10-9-26-28(33-27)29(31-20-30-26)32-22-11-13-35(14-12-22)17-21-18-36(19-21)23-3-5-24(6-4-23)40(37,38)25-7-8-25/h3-6,9-10,20-22,25H,7-8,11-19H2,1-2H3,(H,30,31,32)/f/h32H
InChI_3D	1S/C29H39N7O3S/c1-34(2)15-16-39-27-10-9-26-28(33-27)29(31-20-30-26)32-22-11-13-35(14-12-22)17-21-18-36(19-21)23-3-5-24(6-4-23)40(37,38)25-7-8-25/h3-6,9-10,20-22,25H,7-8,11-19H2,1-2H3,(H,30,31,32)
AuxInfo	1/1/N:25,26,2,3,4,5,14,15,1,6,16,17,18,19,28,29,27,20,21,7,22,23,10,11,24,8,13,9,12,30,31,35,32,36,34,33,37,38,39,40/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(18,19)(37,38)/F:m/E:m/CRV:40.6/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;d8;s2d3;s4d5;s9;s6;;s14;;;s16;s17;;;s20s21;s16s17;s14s15;;;s22;;s28;d7s8;s7d12;s9d13;s10s20s21;s18s19s27;s12s23;s25s26s28;;;s13s29;s11s24d37d38;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s35;/rC:-.8723,.5045,0;-8.0305,-9.8652,0;-8.7617,-8.2918,0;-8.942,-10.2888,0;-9.6732,-8.7154,0;;-3.4735,-.0022,0;-1.7377,-.0022,0;-1.7364,-1.0079,0;-7.9449,-8.8688,0;-9.768,-9.7161,0;-2.6056,-1.5057,0;.0013,-1.0057,0;-12.8361,-10.0541,0;-13.2602,-10.9597,0;-5.1073,-3.5497,0;-3.4777,-4.1452,0;-5.4523,-4.4939,0;-3.8227,-5.0894,0;-6.0989,-8.7906,0;-6.6948,-7.5082,0;-5.7557,-7.8514,0;-4.1218,-3.3802,0;-12.2619,-10.8751,0;3.4656,.9939,0;4.3315,-.5062,0;-5.155,-6.2077,0;2.5994,-.506,0;1.7334,-1.0059,0;-2.6056,.5056,0;-3.4735,-1.0079,0;-.8697,-1.5068,0;-7.038,-8.4474,0;-4.8118,-5.2685,0;-2.6059,-2.5057,0;3.4655,-.0061,0;-10.2534,-11.0444,0;-11.0963,-9.2307,0;.8673,-1.5058,0;-10.6749,-10.1376,0;-.8736,1.0045,0;-7.6208,-10.1519,0;-8.7167,-7.7938,0;-8.9848,-10.787,0;-10.0816,-8.4269,0;.4329,.2501,0;-3.9072,.2465,0;-13.2453,-9.7668,0;-12.4822,-9.7009,0;-13.3049,-11.4577,0;-13.7429,-10.8293,0;-5.1057,-3.0497,0;-5.5995,-3.4618,0;-3.0448,-4.3954,0;-3.1566,-3.762,0;-5.8845,-4.2425,0;-5.7757,-4.8752,0;-3.8214,-5.5894,0;-3.3303,-5.1759,0;-5.6293,-8.9622,0;-6.2705,-9.2602,0;-7.1645,-7.3366,0;-6.5232,-7.0386,0;-5.286,-8.023,0;-4.2917,-2.91,0;-12.1334,-11.3583,0;3.9656,.9938,0;2.9656,.994,0;3.4657,1.4939,0;4.5815,-.0732,0;4.0814,-.9392,0;4.7645,-.7563,0;-5.6246,-6.0361,0;-4.6854,-6.3793,0;2.3495,-.073,0;2.8494,-.939,0;1.9833,-1.4389,0;1.4834,-.5729,0;-2.173,-2.7558,0;
Duplicates	CHEMBL5192780_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192780_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192780_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192780_p0.sdf