CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193694 (2536218)

Formula C₃₁H₃₀N₄O

MW 474.6

InChIKey GQLWNMFJPMSJCL-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.44

logP 6.602

PSA 62.97

MR 146.538

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.09582

PM7_Total_Energy_ev -5252.04802

PM7_Electronic_Energy_ev -52951.54477

PM7_Dipole_Debye 5.23683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.255

PM7_LUMO_Energy_ev -0.177

PM7_COSMO_Area_square_ang 467.53

PM7_COSMO_Volue_cubic_ang 595

PM7_Electron_Affinity_ev 0.177

PM7_Ionization_Energy_ev 8.255

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -4.216

PM7_Electronigativity_ev 4.216

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 2.2003783114632336

OPENEYE_Name 4-[(7-benzyl-5,6-diphenyl-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexanol

SMILES c1ccc(cc1)c2c3c(ncnc3NC4CCC(CC4)O)n(c2c5ccccc5)Cc6ccccc6

Canonical_SMILES O[C@@H]1CC[C@H](CC1)Nc1ncnc2c1c(c1ccccc1)c(n2Cc1ccccc1)c1ccccc1

InChI 1/C31H30N4O/c36-26-18-16-25(17-19-26)34-30-28-27(23-12-6-2-7-13-23)29(24-14-8-3-9-15-24)35(31(28)33-21-32-30)20-22-10-4-1-5-11-22/h1-15,21,25-26,36H,16-20H2,(H,32,33,34)/f/h34H

InChI_3D 1S/C31H30N4O/c36-26-18-16-25(17-19-26)34-30-28-27(23-12-6-2-7-13-23)29(24-14-8-3-9-15-24)35(31(28)33-21-32-30)20-22-10-4-1-5-11-22/h1-15,21,25-26,36H,16-20H2,(H,32,33,34)/t25-,26-

AuxInfo 1/1/N:3,1,2,8,9,4,5,6,7,14,15,10,11,12,13,25,26,27,28,31,16,21,18,19,29,30,20,17,22,24,23,33,32,35,34,36/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;;d10s11;d12s13;s17s18;d14s15;s19d20;d17;s17;;;s25;s26;s25s26;s27s28;s21;d16s23;s16d24;s22s23s31;s24s29;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s35;s36;/rC:1.1622,3.5763,0;3.6024,-.8144,0;1.2391,-5.4436,0;1.8334,2.8351,0;.1834,3.3713,0;3.105,-1.682,0;3.1048,.053,0;.2603,-5.2385,0;1.9104,-4.7024,0;1.5228,1.8791,0;-.1273,2.4153,0;2.0998,-1.682,0;2.0996,.053,0;-.0502,-4.2824,0;1.5999,-3.7464,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;1.592,-.8145,0;;.6179,-3.5315,0;.592,-.8146,0;-.9578,-1.3181,0;-1.8258,.1969,0;-4.3268,2.2417,0;-2.6971,2.8367,0;-4.6716,3.186,0;-3.0418,3.781,0;-3.3413,2.0719,0;-4.0308,3.9604,0;.309,-2.5805,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-5.5489,4.8309,0;1.3167,4.0518,0;4.1024,-.8144,0;1.3936,-5.9191,0;2.3224,2.9397,0;-.1506,3.7433,0;3.3556,-2.1146,0;3.3555,.4857,0;-.0737,-5.6105,0;2.3994,-4.8071,0;1.8584,1.5085,0;-.6167,2.3128,0;1.8511,-2.1158,0;1.8509,.4867,0;-.5396,-4.1799,0;1.9355,-3.3758,0;-3.1265,-1.5674,0;-4.3254,1.7417,0;-4.8191,2.154,0;-2.264,3.0867,0;-2.376,2.4534,0;-5.1038,2.9347,0;-4.9948,3.5674,0;-3.0403,4.281,0;-2.5493,3.8673,0;-3.5114,1.6017,0;-3.8593,4.4301,0;-.1666,-2.735,0;.7845,-2.426,0;-1.3928,1.4469,0;-5.5503,5.3309,0;

Duplicates CHEMBL5193694

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193694.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193694.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193694.sdf

Formula	C₃₁H₃₀N₄O
MW	474.6
InChIKey	GQLWNMFJPMSJCL-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.44
logP	6.602
PSA	62.97
MR	146.538
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.09582
PM7_Total_Energy_ev	-5252.04802
PM7_Electronic_Energy_ev	-52951.54477
PM7_Dipole_Debye	5.23683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.255
PM7_LUMO_Energy_ev	-0.177
PM7_COSMO_Area_square_ang	467.53
PM7_COSMO_Volue_cubic_ang	595
PM7_Electron_Affinity_ev	0.177
PM7_Ionization_Energy_ev	8.255
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-4.216
PM7_Electronigativity_ev	4.216
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	2.2003783114632336
OPENEYE_Name	4-[(7-benzyl-5,6-diphenyl-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexanol
SMILES	c1ccc(cc1)c2c3c(ncnc3NC4CCC(CC4)O)n(c2c5ccccc5)Cc6ccccc6
Canonical_SMILES	O[C@@H]1CC[C@H](CC1)Nc1ncnc2c1c(c1ccccc1)c(n2Cc1ccccc1)c1ccccc1
InChI	1/C31H30N4O/c36-26-18-16-25(17-19-26)34-30-28-27(23-12-6-2-7-13-23)29(24-14-8-3-9-15-24)35(31(28)33-21-32-30)20-22-10-4-1-5-11-22/h1-15,21,25-26,36H,16-20H2,(H,32,33,34)/f/h34H
InChI_3D	1S/C31H30N4O/c36-26-18-16-25(17-19-26)34-30-28-27(23-12-6-2-7-13-23)29(24-14-8-3-9-15-24)35(31(28)33-21-32-30)20-22-10-4-1-5-11-22/h1-15,21,25-26,36H,16-20H2,(H,32,33,34)/t25-,26-
AuxInfo	1/1/N:3,1,2,8,9,4,5,6,7,14,15,10,11,12,13,25,26,27,28,31,16,21,18,19,29,30,20,17,22,24,23,33,32,35,34,36/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;;d10s11;d12s13;s17s18;d14s15;s19d20;d17;s17;;;s25;s26;s25s26;s27s28;s21;d16s23;s16d24;s22s23s31;s24s29;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s35;s36;/rC:1.1622,3.5763,0;3.6024,-.8144,0;1.2391,-5.4436,0;1.8334,2.8351,0;.1834,3.3713,0;3.105,-1.682,0;3.1048,.053,0;.2603,-5.2385,0;1.9104,-4.7024,0;1.5228,1.8791,0;-.1273,2.4153,0;2.0998,-1.682,0;2.0996,.053,0;-.0502,-4.2824,0;1.5999,-3.7464,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;1.592,-.8145,0;;.6179,-3.5315,0;.592,-.8146,0;-.9578,-1.3181,0;-1.8258,.1969,0;-4.3268,2.2417,0;-2.6971,2.8367,0;-4.6716,3.186,0;-3.0418,3.781,0;-3.3413,2.0719,0;-4.0308,3.9604,0;.309,-2.5805,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-5.5489,4.8309,0;1.3167,4.0518,0;4.1024,-.8144,0;1.3936,-5.9191,0;2.3224,2.9397,0;-.1506,3.7433,0;3.3556,-2.1146,0;3.3555,.4857,0;-.0737,-5.6105,0;2.3994,-4.8071,0;1.8584,1.5085,0;-.6167,2.3128,0;1.8511,-2.1158,0;1.8509,.4867,0;-.5396,-4.1799,0;1.9355,-3.3758,0;-3.1265,-1.5674,0;-4.3254,1.7417,0;-4.8191,2.154,0;-2.264,3.0867,0;-2.376,2.4534,0;-5.1038,2.9347,0;-4.9948,3.5674,0;-3.0403,4.281,0;-2.5493,3.8673,0;-3.5114,1.6017,0;-3.8593,4.4301,0;-.1666,-2.735,0;.7845,-2.426,0;-1.3928,1.4469,0;-5.5503,5.3309,0;
Duplicates	CHEMBL5193694
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193694.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193694.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193694.sdf