CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105570_s0_p7_t0 (5769)

Formula C₃₄H₄₀N₅O₄

MW 582.72

InChIKey ZEZTUVDVWYRRGY-DTCDZJAMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 83

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.78

logP 7.257

PSA 97.62

MR 175.728

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.19439

PM7_Total_Energy_ev -6817.51407

PM7_Electronic_Energy_ev -68988.93385

PM7_Dipole_Debye 8.47692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.723

PM7_LUMO_Energy_ev -3.681

PM7_COSMO_Area_square_ang 591.05

PM7_COSMO_Volue_cubic_ang 729.91

PM7_Electron_Affinity_ev 3.681

PM7_Ionization_Energy_ev 10.723

PM7_Energy_Gap_ev 7.042

PM7_Global_Hardness_ev 3.521

PM7_Global_Softness_ev 0.28401022436807727

PM7_Chemical_Potential_ev -7.202

PM7_Electronigativity_ev 7.202

PM7_Back_Donation_Energy_ev -0.88025

PM7_Electrophilicity_ev 7.365635330871911

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

SMILES c1ccc(cc1)C(C)(CC[NH+]2CCC(CC2)N(C(=O)OCc3ccc(cc3)N(=O)=O)CC=C)Cn4c5ccccc5nc4

Canonical_SMILES C=CCN(C(=O)OCc1ccc(cc1)N(=O)=O)[C@@H]1CC[N@H+](CC1)CC[C@](c1ccccc1)(Cn1cnc2c1cccc2)C

InChI 1/C34H39N5O4/c1-3-20-38(33(40)43-24-27-13-15-30(16-14-27)39(41)42)29-17-21-36(22-18-29)23-19-34(2,28-9-5-4-6-10-28)25-37-26-35-31-11-7-8-12-32(31)37/h3-16,26,29H,1,17-25H2,2H3/p+1/fC34H40N5O4/h36H/q+1

InChI_3D 1S/C34H39N5O4/c1-3-20-38(33(40)43-24-27-13-15-30(16-14-27)39(41)42)29-17-21-36(22-18-29)23-19-34(2,28-9-5-4-6-10-28)25-37-26-35-31-11-7-8-12-32(31)37/h3-16,26,29H,1,17-25H2,2H3/p+1/t34-/m0/s1

AuxInfo 1/1/N:20,28,21,1,2,3,13,14,4,5,15,16,6,7,8,9,23,24,31,30,25,26,32,29,33,19,10,11,27,12,17,18,22,34,35,36,37,38,39,41,40,42,43/E:(5,6)(9,10)(13,14)(15,16)(17,18)(21,22)(41,42)/F:m/E:m/CRV:39.5/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;d13;s13;s14;d15;d16s17;;;d20;;;;s23;s24;s23s24;;s10;s21;;s31;;s11s28s31s33;s17d19;s25s26s32;s18s19s33;s22s27s30;s12;d39;d22;d39;s22s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s16;s20;s20;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s36;s19;/rC:4.4741,6.7952,0;5.1453,6.054,0;3.4953,6.5902,0;4.8347,5.098,0;3.1846,5.6342,0;-7.114,5.2563,0;-5.9569,3.9635,0;-7.863,4.5859,0;-6.7059,3.2931,0;-6.1647,4.9417,0;3.8527,4.8832,0;-7.6627,3.6009,0;;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;-2.6441,9.255,0;-3.3892,8.5881,0;-3.7243,5.9637,0;-.3171,6.1207,0;-1.7903,5.2042,0;.2139,5.2672,0;-1.2593,4.3507,0;-1.3165,6.0849,0;4.2629,2.9098,0;-5.4196,5.6086,0;-3.1842,7.6094,0;2.3609,3.5279,0;1.4098,3.837,0;3.0029,2.2678,0;3.3119,3.2189,0;2.6938,-.3126,0;-.2545,4.3778,0;2.6938,1.3168,0;-2.9792,6.6306,0;-8.4078,2.934,0;-9.358,3.2458,0;-3.5193,4.9849,0;-8.2028,1.9552,0;-4.6745,6.2755,0;4.6286,7.2707,0;5.6343,6.1586,0;3.1613,6.9622,0;5.1703,4.7274,0;2.6952,5.5317,0;-7.2158,5.7458,0;-5.4816,3.8083,0;-8.3376,4.7432,0;-6.6019,2.804,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;-2.7466,9.7444,0;-2.169,9.0991,0;-3.8643,8.744,0;-.421,6.6098,0;.1467,6.3075,0;-2.1628,4.8708,0;-2.1831,5.5136,0;.5855,5.6017,0;.6085,4.9601,0;-1.1582,3.861,0;-1.7236,4.1652,0;-1.2464,6.5799,0;4.4175,3.3854,0;4.1084,2.4343,0;4.7385,2.7553,0;-5.0861,5.236,0;-5.753,5.9812,0;-3.6736,7.5069,0;-2.6948,7.7119,0;2.2063,3.0524,0;2.5154,4.0035,0;1.2553,3.3615,0;1.5643,4.3125,0;2.5273,2.4224,0;3.4784,2.1133,0;-.3261,3.883,0;3.7858,.5022,0;

Duplicates CHEMBL105570_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105570_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105570_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105570_s0_p7_t0.sdf

Formula	C₃₄H₄₀N₅O₄
MW	582.72
InChIKey	ZEZTUVDVWYRRGY-DTCDZJAMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	83
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.78
logP	7.257
PSA	97.62
MR	175.728
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.19439
PM7_Total_Energy_ev	-6817.51407
PM7_Electronic_Energy_ev	-68988.93385
PM7_Dipole_Debye	8.47692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.723
PM7_LUMO_Energy_ev	-3.681
PM7_COSMO_Area_square_ang	591.05
PM7_COSMO_Volue_cubic_ang	729.91
PM7_Electron_Affinity_ev	3.681
PM7_Ionization_Energy_ev	10.723
PM7_Energy_Gap_ev	7.042
PM7_Global_Hardness_ev	3.521
PM7_Global_Softness_ev	0.28401022436807727
PM7_Chemical_Potential_ev	-7.202
PM7_Electronigativity_ev	7.202
PM7_Back_Donation_Energy_ev	-0.88025
PM7_Electrophilicity_ev	7.365635330871911
OPENEYE_Name	(4-nitrophenyl)methyl ~{N}-allyl-~{N}-[1-[(3~{R})-4-(benzimidazol-1-yl)-3-methyl-3-phenyl-butyl]piperidin-1-ium-4-yl]carbamate
SMILES	c1ccc(cc1)C(C)(CC[NH+]2CCC(CC2)N(C(=O)OCc3ccc(cc3)N(=O)=O)CC=C)Cn4c5ccccc5nc4
Canonical_SMILES	C=CCN(C(=O)OCc1ccc(cc1)N(=O)=O)[C@@H]1CC[N@H+](CC1)CC[C@](c1ccccc1)(Cn1cnc2c1cccc2)C
InChI	1/C34H39N5O4/c1-3-20-38(33(40)43-24-27-13-15-30(16-14-27)39(41)42)29-17-21-36(22-18-29)23-19-34(2,28-9-5-4-6-10-28)25-37-26-35-31-11-7-8-12-32(31)37/h3-16,26,29H,1,17-25H2,2H3/p+1/fC34H40N5O4/h36H/q+1
InChI_3D	1S/C34H39N5O4/c1-3-20-38(33(40)43-24-27-13-15-30(16-14-27)39(41)42)29-17-21-36(22-18-29)23-19-34(2,28-9-5-4-6-10-28)25-37-26-35-31-11-7-8-12-32(31)37/h3-16,26,29H,1,17-25H2,2H3/p+1/t34-/m0/s1
AuxInfo	1/1/N:20,28,21,1,2,3,13,14,4,5,15,16,6,7,8,9,23,24,31,30,25,26,32,29,33,19,10,11,27,12,17,18,22,34,35,36,37,38,39,41,40,42,43/E:(5,6)(9,10)(13,14)(15,16)(17,18)(21,22)(41,42)/F:m/E:m/CRV:39.5/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;d13;s13;s14;d15;d16s17;;;d20;;;;s23;s24;s23s24;;s10;s21;;s31;;s11s28s31s33;s17d19;s25s26s32;s18s19s33;s22s27s30;s12;d39;d22;d39;s22s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s16;s20;s20;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s36;s19;/rC:4.4741,6.7952,0;5.1453,6.054,0;3.4953,6.5902,0;4.8347,5.098,0;3.1846,5.6342,0;-7.114,5.2563,0;-5.9569,3.9635,0;-7.863,4.5859,0;-6.7059,3.2931,0;-6.1647,4.9417,0;3.8527,4.8832,0;-7.6627,3.6009,0;;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;-2.6441,9.255,0;-3.3892,8.5881,0;-3.7243,5.9637,0;-.3171,6.1207,0;-1.7903,5.2042,0;.2139,5.2672,0;-1.2593,4.3507,0;-1.3165,6.0849,0;4.2629,2.9098,0;-5.4196,5.6086,0;-3.1842,7.6094,0;2.3609,3.5279,0;1.4098,3.837,0;3.0029,2.2678,0;3.3119,3.2189,0;2.6938,-.3126,0;-.2545,4.3778,0;2.6938,1.3168,0;-2.9792,6.6306,0;-8.4078,2.934,0;-9.358,3.2458,0;-3.5193,4.9849,0;-8.2028,1.9552,0;-4.6745,6.2755,0;4.6286,7.2707,0;5.6343,6.1586,0;3.1613,6.9622,0;5.1703,4.7274,0;2.6952,5.5317,0;-7.2158,5.7458,0;-5.4816,3.8083,0;-8.3376,4.7432,0;-6.6019,2.804,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;-2.7466,9.7444,0;-2.169,9.0991,0;-3.8643,8.744,0;-.421,6.6098,0;.1467,6.3075,0;-2.1628,4.8708,0;-2.1831,5.5136,0;.5855,5.6017,0;.6085,4.9601,0;-1.1582,3.861,0;-1.7236,4.1652,0;-1.2464,6.5799,0;4.4175,3.3854,0;4.1084,2.4343,0;4.7385,2.7553,0;-5.0861,5.236,0;-5.753,5.9812,0;-3.6736,7.5069,0;-2.6948,7.7119,0;2.2063,3.0524,0;2.5154,4.0035,0;1.2553,3.3615,0;1.5643,4.3125,0;2.5273,2.4224,0;3.4784,2.1133,0;-.3261,3.883,0;3.7858,.5022,0;
Duplicates	CHEMBL105570_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105570_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105570_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105570_s0_p7_t0.sdf