CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196421 (2539210)

Formula C₂₅H₃₁N₇O₂

MW 461.57

InChIKey AHYWJQUWZIMPQR-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 3.81418

PSA 98.79

MR 133.491

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.75475

PM7_Total_Energy_ev -5381.17239

PM7_Electronic_Energy_ev -50204.13038

PM7_Dipole_Debye 6.36995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.009

PM7_LUMO_Energy_ev -0.758

PM7_COSMO_Area_square_ang 488.28

PM7_COSMO_Volue_cubic_ang 578.27

PM7_Electron_Affinity_ev 0.758

PM7_Ionization_Energy_ev 9.009

PM7_Energy_Gap_ev 8.251

PM7_Global_Hardness_ev 4.1255

PM7_Global_Softness_ev 0.24239486122894194

PM7_Chemical_Potential_ev -4.8835

PM7_Electronigativity_ev 4.8835

PM7_Back_Donation_Energy_ev -1.031375

PM7_Electrophilicity_ev 2.890385680523573

OPENEYE_Name 3-[(1~{S},3~{R})-1-(cyanomethyl)-3-piperidyl]-1-ethyl-1-[(1~{R})-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea

SMILES C(#N)CN1CCCC(C1)NC(=O)N(CC)C(c2cccc(c2)c3cn4ccnc4c(n3)OC)C

Canonical_SMILES N#CCN1CCC[C@H](C1)NC(=O)N([C@@H](c1cccc(c1)c1cn2ccnc2c(n1)OC)C)CC

InChI 1/C25H31N7O2/c1-4-32(25(33)28-21-9-6-12-30(16-21)13-10-26)18(2)19-7-5-8-20(15-19)22-17-31-14-11-27-23(31)24(29-22)34-3/h5,7-8,11,14-15,17-18,21H,4,6,9,12-13,16H2,1-3H3,(H,28,33)/f/h28H

InChI_3D 1S/C25H31N7O2/c1-4-32(25(33)28-21-9-6-12-30(16-21)13-10-26)18(2)19-7-5-8-20(15-19)22-17-31-14-11-27-23(31)24(29-22)34-3/h5,7-8,11,14-15,17-18,21H,4,6,9,12-13,16H2,1-3H3,(H,28,33)/t18-,21-/m1/s1

AuxInfo 1/1/N:20,21,22,24,2,15,4,3,16,1,6,17,23,7,5,18,11,25,9,8,19,12,10,13,14,26,27,31,28,30,29,32,33,34/F:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d6;s3d5;d4s5;;;s8d11;s10;;;s15;s15;;s16s18;;;;s1;s20;s9s21;t1;s6d10;s12d13;s7s10s11;s17s18s23;s14s19;s14s24s25;d14;s13s22;s2;s3;s4;s5;s6;s7;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s31;/rC:-3.2199,10.7514,0;-3.2531,.863,0;-2.3834,.3693,0;-3.2575,1.8682,0;-1.5225,1.8758,0;3.2858,-.5036,0;2.6938,.311,0;-1.5181,.8706,0;-2.3922,2.3797,0;1.736,-1.0071,0;.868,.5079,0;;.868,-1.5037,0;-3.2724,5.6259,0;-6.1311,8.6024,0;-5.7813,7.6655,0;-5.4891,9.3758,0;-4.1541,8.2677,0;-4.7961,7.4942,0;-.6765,6.1372,0;-3.3998,4.1253,0;1.7332,-3.0042,0;-3.8586,9.9819,0;-1.5403,5.6334,0;-2.3998,4.1297,0;-2.5812,11.5208,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;-4.4973,9.2124,0;-3.2767,6.6259,0;-2.4042,5.1297,0;-4.1362,5.1221,0;.8674,-2.5037,0;-3.6846,.6105,0;-2.3812,-.1307,0;-3.6923,2.115,0;-1.0898,2.1264,0;3.7858,-.5036,0;2.8483,.7865,0;.868,1.0079,0;-6.5623,8.3492,0;-6.4549,8.9834,0;-5.7792,7.1655,0;-6.2732,7.5756,0;-5.9239,9.6227,0;-5.3224,9.8473,0;-3.7214,8.5183,0;-3.8314,7.8858,0;-4.9655,7.0238,0;-.9284,6.5691,0;-.4246,5.7053,0;-.2446,6.3891,0;-3.402,4.6253,0;-3.3976,3.6253,0;-3.8998,4.1231,0;1.9834,-2.5713,0;1.4829,-3.4371,0;2.1661,-3.2544,0;-3.4739,9.6625,0;-4.2433,10.3012,0;-1.2884,5.2015,0;-1.7922,6.0654,0;-1.8998,4.1319,0;-2.8448,6.8778,0;

Duplicates CHEMBL5196421

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196421.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196421.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196421.sdf

Formula	C₂₅H₃₁N₇O₂
MW	461.57
InChIKey	AHYWJQUWZIMPQR-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	3.81418
PSA	98.79
MR	133.491
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.75475
PM7_Total_Energy_ev	-5381.17239
PM7_Electronic_Energy_ev	-50204.13038
PM7_Dipole_Debye	6.36995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.009
PM7_LUMO_Energy_ev	-0.758
PM7_COSMO_Area_square_ang	488.28
PM7_COSMO_Volue_cubic_ang	578.27
PM7_Electron_Affinity_ev	0.758
PM7_Ionization_Energy_ev	9.009
PM7_Energy_Gap_ev	8.251
PM7_Global_Hardness_ev	4.1255
PM7_Global_Softness_ev	0.24239486122894194
PM7_Chemical_Potential_ev	-4.8835
PM7_Electronigativity_ev	4.8835
PM7_Back_Donation_Energy_ev	-1.031375
PM7_Electrophilicity_ev	2.890385680523573
OPENEYE_Name	3-[(1~{S},3~{R})-1-(cyanomethyl)-3-piperidyl]-1-ethyl-1-[(1~{R})-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea
SMILES	C(#N)CN1CCCC(C1)NC(=O)N(CC)C(c2cccc(c2)c3cn4ccnc4c(n3)OC)C
Canonical_SMILES	N#CCN1CCC[C@H](C1)NC(=O)N([C@@H](c1cccc(c1)c1cn2ccnc2c(n1)OC)C)CC
InChI	1/C25H31N7O2/c1-4-32(25(33)28-21-9-6-12-30(16-21)13-10-26)18(2)19-7-5-8-20(15-19)22-17-31-14-11-27-23(31)24(29-22)34-3/h5,7-8,11,14-15,17-18,21H,4,6,9,12-13,16H2,1-3H3,(H,28,33)/f/h28H
InChI_3D	1S/C25H31N7O2/c1-4-32(25(33)28-21-9-6-12-30(16-21)13-10-26)18(2)19-7-5-8-20(15-19)22-17-31-14-11-27-23(31)24(29-22)34-3/h5,7-8,11,14-15,17-18,21H,4,6,9,12-13,16H2,1-3H3,(H,28,33)/t18-,21-/m1/s1
AuxInfo	1/1/N:20,21,22,24,2,15,4,3,16,1,6,17,23,7,5,18,11,25,9,8,19,12,10,13,14,26,27,31,28,30,29,32,33,34/F:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d6;s3d5;d4s5;;;s8d11;s10;;;s15;s15;;s16s18;;;;s1;s20;s9s21;t1;s6d10;s12d13;s7s10s11;s17s18s23;s14s19;s14s24s25;d14;s13s22;s2;s3;s4;s5;s6;s7;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s31;/rC:-3.2199,10.7514,0;-3.2531,.863,0;-2.3834,.3693,0;-3.2575,1.8682,0;-1.5225,1.8758,0;3.2858,-.5036,0;2.6938,.311,0;-1.5181,.8706,0;-2.3922,2.3797,0;1.736,-1.0071,0;.868,.5079,0;;.868,-1.5037,0;-3.2724,5.6259,0;-6.1311,8.6024,0;-5.7813,7.6655,0;-5.4891,9.3758,0;-4.1541,8.2677,0;-4.7961,7.4942,0;-.6765,6.1372,0;-3.3998,4.1253,0;1.7332,-3.0042,0;-3.8586,9.9819,0;-1.5403,5.6334,0;-2.3998,4.1297,0;-2.5812,11.5208,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;-4.4973,9.2124,0;-3.2767,6.6259,0;-2.4042,5.1297,0;-4.1362,5.1221,0;.8674,-2.5037,0;-3.6846,.6105,0;-2.3812,-.1307,0;-3.6923,2.115,0;-1.0898,2.1264,0;3.7858,-.5036,0;2.8483,.7865,0;.868,1.0079,0;-6.5623,8.3492,0;-6.4549,8.9834,0;-5.7792,7.1655,0;-6.2732,7.5756,0;-5.9239,9.6227,0;-5.3224,9.8473,0;-3.7214,8.5183,0;-3.8314,7.8858,0;-4.9655,7.0238,0;-.9284,6.5691,0;-.4246,5.7053,0;-.2446,6.3891,0;-3.402,4.6253,0;-3.3976,3.6253,0;-3.8998,4.1231,0;1.9834,-2.5713,0;1.4829,-3.4371,0;2.1661,-3.2544,0;-3.4739,9.6625,0;-4.2433,10.3012,0;-1.2884,5.2015,0;-1.7922,6.0654,0;-1.8998,4.1319,0;-2.8448,6.8778,0;
Duplicates	CHEMBL5196421
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196421.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196421.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196421.sdf