CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106803_s0_p7_t0 (7213)

Formula C₃₃H₃₈N₅O₄

MW 568.69

InChIKey YQWSBFBPYMXNID-AQPBULTLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 84

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 6.29

logP 7.0829

PSA 97.62

MR 171.038

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.41608

PM7_Total_Energy_ev -6667.81482

PM7_Electronic_Energy_ev -68816.90327

PM7_Dipole_Debye 18.56887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.221

PM7_LUMO_Energy_ev -3.492

PM7_COSMO_Area_square_ang 563.6

PM7_COSMO_Volue_cubic_ang 716.52

PM7_Electron_Affinity_ev 3.492

PM7_Ionization_Energy_ev 11.221

PM7_Energy_Gap_ev 7.729

PM7_Global_Hardness_ev 3.8645

PM7_Global_Softness_ev 0.258765687669815

PM7_Chemical_Potential_ev -7.3565

PM7_Electronigativity_ev 7.3565

PM7_Back_Donation_Energy_ev -0.966125

PM7_Electrophilicity_ev 7.0019526782248676

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

SMILES c1ccc(cc1)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@H](c1ccccc1)Cn1cnc2c1cccc2

InChI 1/C33H37N5O4/c1-2-19-37(33(39)42-24-26-12-14-30(15-13-26)38(40)41)29-17-21-35(22-18-29)20-16-28(27-8-4-3-5-9-27)23-36-25-34-31-10-6-7-11-32(31)36/h2-15,25,28-29H,1,16-24H2/p+1/fC33H38N5O4/h35H/q+1

InChI_3D 1S/C33H37N5O4/c1-2-19-37(33(39)42-24-26-12-14-30(15-13-26)38(40)41)29-17-21-35(22-18-29)20-16-28(27-8-4-3-5-9-27)23-36-25-34-31-10-6-7-11-32(31)36/h2-15,25,28-29H,1,16-24H2/p+1/t28-/m0/s1

AuxInfo 1/1/N:20,21,1,2,3,13,14,4,5,15,16,6,7,8,9,30,23,24,29,31,25,26,32,28,19,10,11,33,27,12,17,18,22,34,35,36,37,38,40,39,41,42/E:(4,5)(8,9)(12,13)(14,15)(17,18)(21,22)(40,41)/F:m/E:m/CRV:38.5/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;d13;s13;s14;d15;d16s17;;;d20;;;;s23;s24;s23s24;s10;s21;;s30;;s11s30s32;s17d19;s25s26s31;s18s19s32;s22s27s29;s12;d38;d22;d38;s22s28;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;s29;s29;s30;s30;s31;s31;s32;s32;s33;s35;s19;/rC:6.8882,2.0567,0;6.6832,3.0355,0;6.147,1.3855,0;5.7272,3.3462,0;5.191,1.6961,0;7.7925,12.8508,0;8.1581,11.1548,0;8.7751,13.0627,0;9.1407,11.3666,0;7.489,11.898,0;4.9762,2.6781,0;9.4542,12.3216,0;;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;3.2138,12.7481,0;2.9075,11.7962,0;5.2276,10.5245,0;3.0977,7.8604,0;4.7051,8.5135,0;3.476,6.9292,0;5.0834,7.5822,0;3.7141,8.6479,0;6.5114,11.6872,0;3.5788,11.055,0;3.621,4.1699,0;3.93,5.121,0;3.0029,2.2678,0;3.3119,3.2189,0;2.6938,-.3126,0;4.4708,6.7853,0;2.6938,1.3168,0;4.2501,10.3138,0;10.4317,12.5324,0;10.738,13.4843,0;5.8989,9.7833,0;11.103,11.7912,0;5.5339,11.4765,0;7.3637,1.9022,0;7.0552,3.3695,0;6.2516,.8965,0;5.6247,3.8356,0;4.8204,1.3605,0;7.4563,13.2209,0;8.0043,10.679,0;8.9268,13.5391,0;9.4753,10.995,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.8781,13.1187,0;3.7025,12.8535,0;2.4187,11.6908,0;2.7631,8.232,0;2.6739,7.5951,0;5.1939,8.6188,0;4.6857,9.0131,0;2.987,6.8252,0;3.4925,6.4294,0;5.4202,7.2126,0;5.5064,7.8488,0;3.2724,8.8822,0;6.6168,11.1984,0;6.406,12.176,0;3.9494,11.3906,0;3.2082,10.7193,0;3.1454,4.3245,0;4.0965,4.0154,0;4.4055,4.9665,0;3.4545,5.2755,0;3.4784,2.1133,0;2.5273,2.4224,0;2.8364,3.3734,0;4.9132,6.5523,0;3.7858,.5022,0;

Duplicates CHEMBL106803_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106803_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106803_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106803_s0_p7_t0.sdf

Formula	C₃₃H₃₈N₅O₄
MW	568.69
InChIKey	YQWSBFBPYMXNID-AQPBULTLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	84
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	6.29
logP	7.0829
PSA	97.62
MR	171.038
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.41608
PM7_Total_Energy_ev	-6667.81482
PM7_Electronic_Energy_ev	-68816.90327
PM7_Dipole_Debye	18.56887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.221
PM7_LUMO_Energy_ev	-3.492
PM7_COSMO_Area_square_ang	563.6
PM7_COSMO_Volue_cubic_ang	716.52
PM7_Electron_Affinity_ev	3.492
PM7_Ionization_Energy_ev	11.221
PM7_Energy_Gap_ev	7.729
PM7_Global_Hardness_ev	3.8645
PM7_Global_Softness_ev	0.258765687669815
PM7_Chemical_Potential_ev	-7.3565
PM7_Electronigativity_ev	7.3565
PM7_Back_Donation_Energy_ev	-0.966125
PM7_Electrophilicity_ev	7.0019526782248676
OPENEYE_Name	(4-nitrophenyl)methyl ~{N}-allyl-~{N}-[1-[(3~{R})-4-(benzimidazol-1-yl)-3-phenyl-butyl]piperidin-1-ium-4-yl]carbamate
SMILES	c1ccc(cc1)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@H](c1ccccc1)Cn1cnc2c1cccc2
InChI	1/C33H37N5O4/c1-2-19-37(33(39)42-24-26-12-14-30(15-13-26)38(40)41)29-17-21-35(22-18-29)20-16-28(27-8-4-3-5-9-27)23-36-25-34-31-10-6-7-11-32(31)36/h2-15,25,28-29H,1,16-24H2/p+1/fC33H38N5O4/h35H/q+1
InChI_3D	1S/C33H37N5O4/c1-2-19-37(33(39)42-24-26-12-14-30(15-13-26)38(40)41)29-17-21-35(22-18-29)20-16-28(27-8-4-3-5-9-27)23-36-25-34-31-10-6-7-11-32(31)36/h2-15,25,28-29H,1,16-24H2/p+1/t28-/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,13,14,4,5,15,16,6,7,8,9,30,23,24,29,31,25,26,32,28,19,10,11,33,27,12,17,18,22,34,35,36,37,38,40,39,41,42/E:(4,5)(8,9)(12,13)(14,15)(17,18)(21,22)(40,41)/F:m/E:m/CRV:38.5/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;d13;s13;s14;d15;d16s17;;;d20;;;;s23;s24;s23s24;s10;s21;;s30;;s11s30s32;s17d19;s25s26s31;s18s19s32;s22s27s29;s12;d38;d22;d38;s22s28;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;s29;s29;s30;s30;s31;s31;s32;s32;s33;s35;s19;/rC:6.8882,2.0567,0;6.6832,3.0355,0;6.147,1.3855,0;5.7272,3.3462,0;5.191,1.6961,0;7.7925,12.8508,0;8.1581,11.1548,0;8.7751,13.0627,0;9.1407,11.3666,0;7.489,11.898,0;4.9762,2.6781,0;9.4542,12.3216,0;;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;3.2138,12.7481,0;2.9075,11.7962,0;5.2276,10.5245,0;3.0977,7.8604,0;4.7051,8.5135,0;3.476,6.9292,0;5.0834,7.5822,0;3.7141,8.6479,0;6.5114,11.6872,0;3.5788,11.055,0;3.621,4.1699,0;3.93,5.121,0;3.0029,2.2678,0;3.3119,3.2189,0;2.6938,-.3126,0;4.4708,6.7853,0;2.6938,1.3168,0;4.2501,10.3138,0;10.4317,12.5324,0;10.738,13.4843,0;5.8989,9.7833,0;11.103,11.7912,0;5.5339,11.4765,0;7.3637,1.9022,0;7.0552,3.3695,0;6.2516,.8965,0;5.6247,3.8356,0;4.8204,1.3605,0;7.4563,13.2209,0;8.0043,10.679,0;8.9268,13.5391,0;9.4753,10.995,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.8781,13.1187,0;3.7025,12.8535,0;2.4187,11.6908,0;2.7631,8.232,0;2.6739,7.5951,0;5.1939,8.6188,0;4.6857,9.0131,0;2.987,6.8252,0;3.4925,6.4294,0;5.4202,7.2126,0;5.5064,7.8488,0;3.2724,8.8822,0;6.6168,11.1984,0;6.406,12.176,0;3.9494,11.3906,0;3.2082,10.7193,0;3.1454,4.3245,0;4.0965,4.0154,0;4.4055,4.9665,0;3.4545,5.2755,0;3.4784,2.1133,0;2.5273,2.4224,0;2.8364,3.3734,0;4.9132,6.5523,0;3.7858,.5022,0;
Duplicates	CHEMBL106803_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106803_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106803_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106803_s0_p7_t0.sdf