CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107750_s0_p7_t0 (8291)

Formula C₃₁H₃₇N₆O₄

MW 557.67

InChIKey JYWFXOWFPAQUHZ-JSEDXVLANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.58

logP 5.99578

PSA 121.41

MR 163.054

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 164.0842

PM7_Total_Energy_ev -6594.71693

PM7_Electronic_Energy_ev -67401.83117

PM7_Dipole_Debye 20.88811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.262

PM7_LUMO_Energy_ev -3.407

PM7_COSMO_Area_square_ang 552.43

PM7_COSMO_Volue_cubic_ang 705.9

PM7_Electron_Affinity_ev 3.407

PM7_Ionization_Energy_ev 12.262

PM7_Energy_Gap_ev 8.855

PM7_Global_Hardness_ev 4.4275

PM7_Global_Softness_ev 0.22586109542631283

PM7_Chemical_Potential_ev -7.8345

PM7_Electronigativity_ev 7.8345

PM7_Back_Donation_Energy_ev -1.106875

PM7_Electrophilicity_ev 6.931608159232073

OPENEYE_Name (4-nitrophenyl)methyl ~{N}-allyl-~{N}-[1-[(3~{R})-4-[4-(cyanomethyl)imidazol-1-yl]-3-phenyl-butyl]piperidin-1-ium-4-yl]carbamate

SMILES C(#N)Cc1cn(cn1)CC(c2ccccc2)CC[NH+]3CCC(CC3)N(C(=O)OCc4ccc(cc4)N(=O)=O)CC=C

Canonical_SMILES C=CCN(C(=O)OCc1ccc(cc1)N(=O)=O)[C@@H]1CC[N@H+](CC1)CC[C@H](c1ccccc1)Cn1cnc(c1)CC#N

InChI 1/C31H36N6O4/c1-2-17-36(31(38)41-23-25-8-10-30(11-9-25)37(39)40)29-14-19-34(20-15-29)18-13-27(26-6-4-3-5-7-26)21-35-22-28(12-16-32)33-24-35/h2-11,22,24,27,29H,1,12-15,17-21,23H2/p+1/fC31H37N6O4/h34H/q+1

InChI_3D 1S/C31H36N6O4/c1-2-17-36(31(38)41-23-25-8-10-30(11-9-25)37(39)40)29-14-19-34(20-15-29)18-13-27(26-6-4-3-5-7-26)21-35-22-28(12-16-32)33-24-35/h2-11,22,24,27,29H,1,12-15,17-21,23H2/p+1/t27-/m0/s1

AuxInfo 1/1/N:17,18,2,3,4,5,6,7,8,9,10,25,28,20,21,1,27,29,22,23,30,14,26,16,11,12,31,15,24,13,19,32,33,34,35,36,37,39,38,40,41/E:(4,5)(6,7)(8,9)(10,11)(14,15)(19,20)(39,40)/F:m/E:m/CRV:37.5/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;d7;s8;s7d8;d5s6;s9d10;;d14;;;d17;;;;s20;s21;s20s21;s1s15;s11;s18;;s28;;s12s28s30;t1;s15d16;s22s23s29;s14s16s30;s19s24s27;s13;d37;d19;d37;s19s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s17;s17;s18;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s34;s16;/rC:-4.4511,9.9064,0;.4598,7.3011,0;.6382,6.3171,0;-.4796,7.644,0;-.1305,5.6695,0;-1.2484,6.9964,0;5.3604,-2.3588,0;5.0608,-.6499,0;6.3505,-2.1852,0;6.0509,-.4763,0;4.7206,-1.5902,0;-1.0777,6.0058,0;6.7007,-1.2431,0;-3.4665,7.3793,0;-4.3134,7.9112,0;-4.7067,6.3377,0;-.5473,-3.3931,0;.4377,-3.2204,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.3822,8.9088,0;3.7356,-1.7629,0;.7807,-2.281,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-3.0604,5.6431,0;-2.4161,4.8783,0;-4.52,10.904,0;-5.0802,7.2671,0;0,2.0104,0;-3.7047,6.4079,0;1.1236,-1.3417,0;7.6857,-1.0704,0;8.3278,-1.837,0;2.4515,-.2296,0;8.0287,-.131,0;2.7506,-1.9356,0;.8422,7.6233,0;1.1086,6.1477,0;-.5667,8.1364,0;-.0413,5.1775,0;-1.7181,7.1679,0;5.1882,-2.8282,0;4.7392,-.267,0;6.6704,-2.5695,0;6.2209,-.0061,0;-3.003,7.567,0;-.7187,-3.8628,0;-.8683,-3.0098,0;.7587,-3.6037,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-3.8834,8.9432,0;-4.881,8.8743,0;3.6492,-1.2705,0;3.8219,-2.2554,0;.311,-2.1096,0;1.2503,-2.4525,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.4428,5.321,0;-2.678,5.9652,0;-2.7985,4.5562,0;.3221,2.3928,0;-4.972,5.914,0;

Duplicates CHEMBL107750_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107750_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107750_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107750_s0_p7_t0.sdf

Formula	C₃₁H₃₇N₆O₄
MW	557.67
InChIKey	JYWFXOWFPAQUHZ-JSEDXVLANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.58
logP	5.99578
PSA	121.41
MR	163.054
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	164.0842
PM7_Total_Energy_ev	-6594.71693
PM7_Electronic_Energy_ev	-67401.83117
PM7_Dipole_Debye	20.88811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.262
PM7_LUMO_Energy_ev	-3.407
PM7_COSMO_Area_square_ang	552.43
PM7_COSMO_Volue_cubic_ang	705.9
PM7_Electron_Affinity_ev	3.407
PM7_Ionization_Energy_ev	12.262
PM7_Energy_Gap_ev	8.855
PM7_Global_Hardness_ev	4.4275
PM7_Global_Softness_ev	0.22586109542631283
PM7_Chemical_Potential_ev	-7.8345
PM7_Electronigativity_ev	7.8345
PM7_Back_Donation_Energy_ev	-1.106875
PM7_Electrophilicity_ev	6.931608159232073
OPENEYE_Name	(4-nitrophenyl)methyl ~{N}-allyl-~{N}-[1-[(3~{R})-4-[4-(cyanomethyl)imidazol-1-yl]-3-phenyl-butyl]piperidin-1-ium-4-yl]carbamate
SMILES	C(#N)Cc1cn(cn1)CC(c2ccccc2)CC[NH+]3CCC(CC3)N(C(=O)OCc4ccc(cc4)N(=O)=O)CC=C
Canonical_SMILES	C=CCN(C(=O)OCc1ccc(cc1)N(=O)=O)[C@@H]1CC[N@H+](CC1)CC[C@H](c1ccccc1)Cn1cnc(c1)CC#N
InChI	1/C31H36N6O4/c1-2-17-36(31(38)41-23-25-8-10-30(11-9-25)37(39)40)29-14-19-34(20-15-29)18-13-27(26-6-4-3-5-7-26)21-35-22-28(12-16-32)33-24-35/h2-11,22,24,27,29H,1,12-15,17-21,23H2/p+1/fC31H37N6O4/h34H/q+1
InChI_3D	1S/C31H36N6O4/c1-2-17-36(31(38)41-23-25-8-10-30(11-9-25)37(39)40)29-14-19-34(20-15-29)18-13-27(26-6-4-3-5-7-26)21-35-22-28(12-16-32)33-24-35/h2-11,22,24,27,29H,1,12-15,17-21,23H2/p+1/t27-/m0/s1
AuxInfo	1/1/N:17,18,2,3,4,5,6,7,8,9,10,25,28,20,21,1,27,29,22,23,30,14,26,16,11,12,31,15,24,13,19,32,33,34,35,36,37,39,38,40,41/E:(4,5)(6,7)(8,9)(10,11)(14,15)(19,20)(39,40)/F:m/E:m/CRV:37.5/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;d7;s8;s7d8;d5s6;s9d10;;d14;;;d17;;;;s20;s21;s20s21;s1s15;s11;s18;;s28;;s12s28s30;t1;s15d16;s22s23s29;s14s16s30;s19s24s27;s13;d37;d19;d37;s19s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s17;s17;s18;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s34;s16;/rC:-4.4511,9.9064,0;.4598,7.3011,0;.6382,6.3171,0;-.4796,7.644,0;-.1305,5.6695,0;-1.2484,6.9964,0;5.3604,-2.3588,0;5.0608,-.6499,0;6.3505,-2.1852,0;6.0509,-.4763,0;4.7206,-1.5902,0;-1.0777,6.0058,0;6.7007,-1.2431,0;-3.4665,7.3793,0;-4.3134,7.9112,0;-4.7067,6.3377,0;-.5473,-3.3931,0;.4377,-3.2204,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.3822,8.9088,0;3.7356,-1.7629,0;.7807,-2.281,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-3.0604,5.6431,0;-2.4161,4.8783,0;-4.52,10.904,0;-5.0802,7.2671,0;0,2.0104,0;-3.7047,6.4079,0;1.1236,-1.3417,0;7.6857,-1.0704,0;8.3278,-1.837,0;2.4515,-.2296,0;8.0287,-.131,0;2.7506,-1.9356,0;.8422,7.6233,0;1.1086,6.1477,0;-.5667,8.1364,0;-.0413,5.1775,0;-1.7181,7.1679,0;5.1882,-2.8282,0;4.7392,-.267,0;6.6704,-2.5695,0;6.2209,-.0061,0;-3.003,7.567,0;-.7187,-3.8628,0;-.8683,-3.0098,0;.7587,-3.6037,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-3.8834,8.9432,0;-4.881,8.8743,0;3.6492,-1.2705,0;3.8219,-2.2554,0;.311,-2.1096,0;1.2503,-2.4525,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.4428,5.321,0;-2.678,5.9652,0;-2.7985,4.5562,0;.3221,2.3928,0;-4.972,5.914,0;
Duplicates	CHEMBL107750_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107750_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107750_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107750_s0_p7_t0.sdf