CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193217_p0 (2535696)

Formula C₃₈H₅₂N₈O

MW 636.88

InChIKey UTYGYPWGEYATDR-HCXDKFGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 104

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.2

logP 5.6093

PSA 83.63

MR 203.273

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.93469

PM7_Total_Energy_ev -7153.75016

PM7_Electronic_Energy_ev -81851.8412

PM7_Dipole_Debye 7.48567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.757

PM7_LUMO_Energy_ev -0.549

PM7_COSMO_Area_square_ang 679.61

PM7_COSMO_Volue_cubic_ang 812.98

PM7_Electron_Affinity_ev 0.549

PM7_Ionization_Energy_ev 7.757

PM7_Energy_Gap_ev 7.208

PM7_Global_Hardness_ev 3.604

PM7_Global_Softness_ev 0.27746947835738067

PM7_Chemical_Potential_ev -4.153

PM7_Electronigativity_ev 4.153

PM7_Back_Donation_Energy_ev -0.901

PM7_Electrophilicity_ev 2.3928147891231966

OPENEYE_Name 3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethyl-amino]-7-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridyl]-1-isoquinolyl]amino]methyl]-4,6-dimethyl-1~{H}-pyridin-2-one

SMILES c1cc(ncc1c2cc3c(ccnc3NCc4c(cc([nH]c4=O)C)C)c(c2)N(C5CCC(CC5)N(C)C)CC)CN6CCN(CC6)C

Canonical_SMILES CCN(c1cc(cc2c1ccnc2NCc1c(C)cc([nH]c1=O)C)c1ccc(nc1)CN1CCN(CC1)C)[C@@H]1CC[C@H](CC1)N(C)C

InChI 1/C38H52N8O/c1-7-46(32-12-10-31(11-13-32)43(4)5)36-22-29(28-8-9-30(40-23-28)25-45-18-16-44(6)17-19-45)21-34-33(36)14-15-39-37(34)41-24-35-26(2)20-27(3)42-38(35)47/h8-9,14-15,20-23,31-32H,7,10-13,16-19,24-25H2,1-6H3,(H,39,41)(H,42,47)/f/h41-42H

InChI_3D 1S/C38H52N8O/c1-7-46(32-12-10-31(11-13-32)43(4)5)36-22-29(28-8-9-30(40-23-28)25-45-18-16-44(6)17-19-45)21-34-33(36)14-15-39-37(34)41-24-35-26(2)20-27(3)42-38(35)47/h8-9,14-15,20-23,31-32H,7,10-13,16-19,24-25H2,1-6H3,(H,39,41)(H,42,47)/t31-,32-

AuxInfo 1/1/N:32,30,31,34,35,33,38,1,2,22,23,20,21,3,6,24,25,26,27,15,4,5,7,37,36,16,18,10,11,13,29,28,8,9,17,12,14,19,40,39,44,41,46,42,43,45,47/E:(4,5)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s3;d4s8;s1d7;s4d5s10;s5d8;s2;s9;;s15;d16;d15;s17;;;s20;s21;;;s24;s25;s20s21;s22s23;s16;s18;;;;;s13;s17;s32;s7d13;s6d14;s18s19;s24s25s33;s26s27s36;s14s37;s12s28s38;s29s34s35;d19;s1;s2;s3;s4;s5;s6;s7;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s41;s44;/rC:-.8719,2.5064,0;-1.7373,3.0076,0;2.6039,-.5053,0;.8707,1.5185,0;;3.4805,-.0073,0;-1.7373,1.0024,0;1.7371,0,0;1.7414,1.0089,0;-.8675,1.5063,0;0,1.0089,0;.8707,-.4993,0;-2.607,2.5037,0;2.6125,1.5125,0;5.2201,5.0087,0;4.3547,4.5075,0;4.3504,3.5074,0;6.0899,4.5049,0;5.2202,3.0036,0;-.979,-2.1711,0;.6514,-2.7644,0;-1.3227,-3.1157,0;.3077,-3.709,0;-6.0813,3.5138,0;-5.2117,5.0149,0;-5.2116,3.01,0;-4.342,4.5111,0;.0063,-2.0002,0;-.6811,-3.8895,0;3.4894,5.0087,0;6.9551,5.0061,0;2.6049,-2.4974,0;-6.9424,5.015,0;-2.4132,-3.8862,0;-1.5499,-5.3878,0;-3.4723,3.0049,0;3.4829,3.01,0;1.7383,-1.9984,0;-2.6115,1.4985,0;3.4848,1.0014,0;6.0943,3.4997,0;-6.0771,4.5138,0;-4.3376,3.5062,0;2.6154,2.5125,0;.8718,-1.4993,0;-1.5481,-4.3878,0;5.2157,2.0036,0;-.4393,2.757,0;-1.7373,3.5076,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4326,-.2506,0;3.9121,-.2597,0;-1.735,.5024,0;5.2201,5.5087,0;-.9781,-1.6711,0;-1.4714,-2.0839,0;1.0847,-3.0139,0;.972,-2.3807,0;-1.7553,-2.8649,0;-1.6456,-3.4975,0;.3097,-4.209,0;.8003,-3.7948,0;-6.5734,3.6022,0;-6.2534,3.0443,0;-4.8901,5.3978,0;-5.5333,5.3978,0;-5.5343,2.628,0;-4.8922,2.6253,0;-3.8494,4.4255,0;-4.1712,4.981,0;-.1643,-1.5302,0;-.5091,-4.3589,0;3.2388,4.5761,0;3.7401,5.4414,0;3.0568,5.2594,0;6.7045,5.4388,0;7.2058,4.5735,0;7.3878,5.2568,0;2.3554,-2.9307,0;2.8544,-2.0642,0;3.0382,-2.747,0;-6.6918,5.4477,0;-7.193,4.5824,0;-7.375,5.2656,0;-2.664,-4.3188,0;-2.8457,-3.6354,0;-2.1624,-3.4537,0;-1.0499,-5.3888,0;-2.0499,-5.3869,0;-1.5509,-5.8878,0;-3.2217,3.4376,0;-3.723,2.5723,0;3.2342,3.4437,0;3.7316,2.5762,0;1.9879,-1.5651,0;1.4888,-2.4317,0;6.527,3.2491,0;2.1831,2.7638,0;

Duplicates CHEMBL5193217_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193217_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193217_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193217_p0.sdf

Formula	C₃₈H₅₂N₈O
MW	636.88
InChIKey	UTYGYPWGEYATDR-HCXDKFGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	104
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.2
logP	5.6093
PSA	83.63
MR	203.273
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.93469
PM7_Total_Energy_ev	-7153.75016
PM7_Electronic_Energy_ev	-81851.8412
PM7_Dipole_Debye	7.48567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.757
PM7_LUMO_Energy_ev	-0.549
PM7_COSMO_Area_square_ang	679.61
PM7_COSMO_Volue_cubic_ang	812.98
PM7_Electron_Affinity_ev	0.549
PM7_Ionization_Energy_ev	7.757
PM7_Energy_Gap_ev	7.208
PM7_Global_Hardness_ev	3.604
PM7_Global_Softness_ev	0.27746947835738067
PM7_Chemical_Potential_ev	-4.153
PM7_Electronigativity_ev	4.153
PM7_Back_Donation_Energy_ev	-0.901
PM7_Electrophilicity_ev	2.3928147891231966
OPENEYE_Name	3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethyl-amino]-7-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridyl]-1-isoquinolyl]amino]methyl]-4,6-dimethyl-1~{H}-pyridin-2-one
SMILES	c1cc(ncc1c2cc3c(ccnc3NCc4c(cc([nH]c4=O)C)C)c(c2)N(C5CCC(CC5)N(C)C)CC)CN6CCN(CC6)C
Canonical_SMILES	CCN(c1cc(cc2c1ccnc2NCc1c(C)cc([nH]c1=O)C)c1ccc(nc1)CN1CCN(CC1)C)[C@@H]1CC[C@H](CC1)N(C)C
InChI	1/C38H52N8O/c1-7-46(32-12-10-31(11-13-32)43(4)5)36-22-29(28-8-9-30(40-23-28)25-45-18-16-44(6)17-19-45)21-34-33(36)14-15-39-37(34)41-24-35-26(2)20-27(3)42-38(35)47/h8-9,14-15,20-23,31-32H,7,10-13,16-19,24-25H2,1-6H3,(H,39,41)(H,42,47)/f/h41-42H
InChI_3D	1S/C38H52N8O/c1-7-46(32-12-10-31(11-13-32)43(4)5)36-22-29(28-8-9-30(40-23-28)25-45-18-16-44(6)17-19-45)21-34-33(36)14-15-39-37(34)41-24-35-26(2)20-27(3)42-38(35)47/h8-9,14-15,20-23,31-32H,7,10-13,16-19,24-25H2,1-6H3,(H,39,41)(H,42,47)/t31-,32-
AuxInfo	1/1/N:32,30,31,34,35,33,38,1,2,22,23,20,21,3,6,24,25,26,27,15,4,5,7,37,36,16,18,10,11,13,29,28,8,9,17,12,14,19,40,39,44,41,46,42,43,45,47/E:(4,5)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s3;d4s8;s1d7;s4d5s10;s5d8;s2;s9;;s15;d16;d15;s17;;;s20;s21;;;s24;s25;s20s21;s22s23;s16;s18;;;;;s13;s17;s32;s7d13;s6d14;s18s19;s24s25s33;s26s27s36;s14s37;s12s28s38;s29s34s35;d19;s1;s2;s3;s4;s5;s6;s7;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s41;s44;/rC:-.8719,2.5064,0;-1.7373,3.0076,0;2.6039,-.5053,0;.8707,1.5185,0;;3.4805,-.0073,0;-1.7373,1.0024,0;1.7371,0,0;1.7414,1.0089,0;-.8675,1.5063,0;0,1.0089,0;.8707,-.4993,0;-2.607,2.5037,0;2.6125,1.5125,0;5.2201,5.0087,0;4.3547,4.5075,0;4.3504,3.5074,0;6.0899,4.5049,0;5.2202,3.0036,0;-.979,-2.1711,0;.6514,-2.7644,0;-1.3227,-3.1157,0;.3077,-3.709,0;-6.0813,3.5138,0;-5.2117,5.0149,0;-5.2116,3.01,0;-4.342,4.5111,0;.0063,-2.0002,0;-.6811,-3.8895,0;3.4894,5.0087,0;6.9551,5.0061,0;2.6049,-2.4974,0;-6.9424,5.015,0;-2.4132,-3.8862,0;-1.5499,-5.3878,0;-3.4723,3.0049,0;3.4829,3.01,0;1.7383,-1.9984,0;-2.6115,1.4985,0;3.4848,1.0014,0;6.0943,3.4997,0;-6.0771,4.5138,0;-4.3376,3.5062,0;2.6154,2.5125,0;.8718,-1.4993,0;-1.5481,-4.3878,0;5.2157,2.0036,0;-.4393,2.757,0;-1.7373,3.5076,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4326,-.2506,0;3.9121,-.2597,0;-1.735,.5024,0;5.2201,5.5087,0;-.9781,-1.6711,0;-1.4714,-2.0839,0;1.0847,-3.0139,0;.972,-2.3807,0;-1.7553,-2.8649,0;-1.6456,-3.4975,0;.3097,-4.209,0;.8003,-3.7948,0;-6.5734,3.6022,0;-6.2534,3.0443,0;-4.8901,5.3978,0;-5.5333,5.3978,0;-5.5343,2.628,0;-4.8922,2.6253,0;-3.8494,4.4255,0;-4.1712,4.981,0;-.1643,-1.5302,0;-.5091,-4.3589,0;3.2388,4.5761,0;3.7401,5.4414,0;3.0568,5.2594,0;6.7045,5.4388,0;7.2058,4.5735,0;7.3878,5.2568,0;2.3554,-2.9307,0;2.8544,-2.0642,0;3.0382,-2.747,0;-6.6918,5.4477,0;-7.193,4.5824,0;-7.375,5.2656,0;-2.664,-4.3188,0;-2.8457,-3.6354,0;-2.1624,-3.4537,0;-1.0499,-5.3888,0;-2.0499,-5.3869,0;-1.5509,-5.8878,0;-3.2217,3.4376,0;-3.723,2.5723,0;3.2342,3.4437,0;3.7316,2.5762,0;1.9879,-1.5651,0;1.4888,-2.4317,0;6.527,3.2491,0;2.1831,2.7638,0;
Duplicates	CHEMBL5193217_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193217_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193217_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193217_p0.sdf