CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104474_s0_p7 (4648)

Formula C₃₃H₃₉N₄O₂

MW 523.7

InChIKey LMLXAFRSRSRFFX-DHSPSKTINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.38

logP 6.6515

PSA 51.8

MR 162.216

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.39665

PM7_Total_Energy_ev -5907.5924

PM7_Electronic_Energy_ev -62084.68315

PM7_Dipole_Debye 12.37483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.13

PM7_LUMO_Energy_ev -3.349

PM7_COSMO_Area_square_ang 538.59

PM7_COSMO_Volue_cubic_ang 684.46

PM7_Electron_Affinity_ev 3.349

PM7_Ionization_Energy_ev 11.13

PM7_Energy_Gap_ev 7.781

PM7_Global_Hardness_ev 3.8905

PM7_Global_Softness_ev 0.25703637064644647

PM7_Chemical_Potential_ev -7.2395

PM7_Electronigativity_ev 7.2395

PM7_Back_Donation_Energy_ev -0.972625

PM7_Electrophilicity_ev 6.735684391466393

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

SMILES c1ccc(cc1)COC(=O)N(C2CC[NH+](CC2)CCC(c3ccccc3)Cn4c5ccccc5nc4)CC=C

Canonical_SMILES C=CCN(C(=O)OCc1ccccc1)[C@@H]1CC[N@H+](CC1)CC[C@H](c1ccccc1)Cn1cnc2c1cccc2

InChI 1/C33H38N4O2/c1-2-20-37(33(38)39-25-27-11-5-3-6-12-27)30-18-22-35(23-19-30)21-17-29(28-13-7-4-8-14-28)24-36-26-34-31-15-9-10-16-32(31)36/h2-16,26,29-30H,1,17-25H2/p+1/fC33H39N4O2/h35H/q+1

InChI_3D 1S/C33H38N4O2/c1-2-20-37(33(38)39-25-27-11-5-3-6-12-27)30-18-22-35(23-19-30)21-17-29(28-13-7-4-8-14-28)24-36-26-34-31-15-9-10-16-32(31)36/h2-16,26,29-30H,1,17-25H2/p+1/t29-/m0/s1

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,13,14,7,8,9,10,15,16,30,23,24,29,31,25,26,32,28,19,11,12,33,27,17,18,22,34,35,36,37,38,39/E:(5,6)(7,8)(11,12)(13,14)(18,19)(22,23)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s13;s14;d15;d16s17;;;d20;;;;s23;s24;s23s24;s11;s21;;s30;;s12s30s32;s17d19;s25s26s31;s18s19s32;s22s27s29;d22;s22s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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:9.4542,12.3216,0;6.8882,2.0567,0;9.1507,11.3688,0;8.7851,13.0648,0;6.6832,3.0355,0;6.147,1.3855,0;8.1681,11.1569,0;7.8024,12.853,0;5.7272,3.3462,0;5.191,1.6961,0;7.489,11.898,0;4.9762,2.6781,0;;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;5.8989,9.7833,0;5.5339,11.4765,0;9.943,12.427,0;7.3637,1.9022,0;9.4869,10.9987,0;8.9389,13.5406,0;7.0552,3.3695,0;6.2516,.8965,0;8.0164,10.6805,0;7.4679,13.2246,0;5.6247,3.8356,0;4.8204,1.3605,0;-.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 CHEMBL104474_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104474_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104474_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104474_s0_p7.sdf

Formula	C₃₃H₃₉N₄O₂
MW	523.7
InChIKey	LMLXAFRSRSRFFX-DHSPSKTINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.38
logP	6.6515
PSA	51.8
MR	162.216
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.39665
PM7_Total_Energy_ev	-5907.5924
PM7_Electronic_Energy_ev	-62084.68315
PM7_Dipole_Debye	12.37483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.13
PM7_LUMO_Energy_ev	-3.349
PM7_COSMO_Area_square_ang	538.59
PM7_COSMO_Volue_cubic_ang	684.46
PM7_Electron_Affinity_ev	3.349
PM7_Ionization_Energy_ev	11.13
PM7_Energy_Gap_ev	7.781
PM7_Global_Hardness_ev	3.8905
PM7_Global_Softness_ev	0.25703637064644647
PM7_Chemical_Potential_ev	-7.2395
PM7_Electronigativity_ev	7.2395
PM7_Back_Donation_Energy_ev	-0.972625
PM7_Electrophilicity_ev	6.735684391466393
OPENEYE_Name	benzyl ~{N}-allyl-~{N}-[1-[(3~{R})-4-(benzimidazol-1-yl)-3-phenyl-butyl]piperidin-1-ium-4-yl]carbamate
SMILES	c1ccc(cc1)COC(=O)N(C2CC[NH+](CC2)CCC(c3ccccc3)Cn4c5ccccc5nc4)CC=C
Canonical_SMILES	C=CCN(C(=O)OCc1ccccc1)[C@@H]1CC[N@H+](CC1)CC[C@H](c1ccccc1)Cn1cnc2c1cccc2
InChI	1/C33H38N4O2/c1-2-20-37(33(38)39-25-27-11-5-3-6-12-27)30-18-22-35(23-19-30)21-17-29(28-13-7-4-8-14-28)24-36-26-34-31-15-9-10-16-32(31)36/h2-16,26,29-30H,1,17-25H2/p+1/fC33H39N4O2/h35H/q+1
InChI_3D	1S/C33H38N4O2/c1-2-20-37(33(38)39-25-27-11-5-3-6-12-27)30-18-22-35(23-19-30)21-17-29(28-13-7-4-8-14-28)24-36-26-34-31-15-9-10-16-32(31)36/h2-16,26,29-30H,1,17-25H2/p+1/t29-/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,13,14,7,8,9,10,15,16,30,23,24,29,31,25,26,32,28,19,11,12,33,27,17,18,22,34,35,36,37,38,39/E:(5,6)(7,8)(11,12)(13,14)(18,19)(22,23)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s13;s14;d15;d16s17;;;d20;;;;s23;s24;s23s24;s11;s21;;s30;;s12s30s32;s17d19;s25s26s31;s18s19s32;s22s27s29;d22;s22s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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:9.4542,12.3216,0;6.8882,2.0567,0;9.1507,11.3688,0;8.7851,13.0648,0;6.6832,3.0355,0;6.147,1.3855,0;8.1681,11.1569,0;7.8024,12.853,0;5.7272,3.3462,0;5.191,1.6961,0;7.489,11.898,0;4.9762,2.6781,0;;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;5.8989,9.7833,0;5.5339,11.4765,0;9.943,12.427,0;7.3637,1.9022,0;9.4869,10.9987,0;8.9389,13.5406,0;7.0552,3.3695,0;6.2516,.8965,0;8.0164,10.6805,0;7.4679,13.2246,0;5.6247,3.8356,0;4.8204,1.3605,0;-.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	CHEMBL104474_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104474_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104474_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104474_s0_p7.sdf