CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198183 (2541097)

Formula C₄₁H₅₂ClN₇O₅

MW 758.36

InChIKey QBPOBPNZSWZKFO-XTWLEJIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 54

Number_Rings 5

Number_Bonds 110

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.03

logP 6.9439

PSA 151.98

MR 217.764

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.92347

PM7_Total_Energy_ev -8787.19966

PM7_Electronic_Energy_ev -102948.03493

PM7_Dipole_Debye 3.0526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.046

PM7_LUMO_Energy_ev -0.377

PM7_COSMO_Area_square_ang 742.02

PM7_COSMO_Volue_cubic_ang 932.65

PM7_Electron_Affinity_ev 0.377

PM7_Ionization_Energy_ev 9.046

PM7_Energy_Gap_ev 8.669

PM7_Global_Hardness_ev 4.3345

PM7_Global_Softness_ev 0.23070711731456917

PM7_Chemical_Potential_ev -4.7115

PM7_Electronigativity_ev 4.7115

PM7_Back_Donation_Energy_ev -1.083625

PM7_Electrophilicity_ev 2.5606450859384013

OPENEYE_Name ~{N}1-(4-chlorophenyl)-~{N}4-[(1~{S})-3-(2,2-dimethylpropylamino)-3-oxo-1-[[(1~{S})-3-phenyl-1-[[(1~{R})-tetralin-1-yl]carbamoyl]propyl]carbamoyl]propyl]piperazine-1,4-dicarboxamide

SMILES c1ccc(cc1)CCC(C(=O)NC2c3ccccc3CCC2)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)N4CCN(CC4)C(=O)Nc5ccc(cc5)Cl

Canonical_SMILES O=C(C[C@@H](C(=O)N[C@H](C(=O)N[C@@H]1CCCc2c1cccc2)CCc1ccccc1)NC(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)Cl)NCC(C)(C)C

InChI 1/C41H52ClN7O5/c1-41(2,3)27-43-36(50)26-35(47-40(54)49-24-22-48(23-25-49)39(53)44-31-19-17-30(42)18-20-31)38(52)46-34(21-16-28-10-5-4-6-11-28)37(51)45-33-15-9-13-29-12-7-8-14-32(29)33/h4-8,10-12,14,17-20,33-35H,9,13,15-16,21-27H2,1-3H3,(H,43,50)(H,44,53)(H,45,51)(H,46,52)(H,47,54)/f/h43-47H

InChI_3D 1S/C41H52ClN7O5/c1-41(2,3)27-43-36(50)26-35(47-40(54)49-24-22-48(23-25-49)39(53)44-31-19-17-30(42)18-20-31)38(52)46-34(21-16-28-10-5-4-6-11-28)37(51)45-33-15-9-13-29-12-7-8-14-32(29)33/h4-8,10-12,14,17-20,33-35H,9,13,15-16,21-27H2,1-3H3,(H,43,50)(H,44,53)(H,45,51)(H,46,52)(H,47,54)/t33-,34+,35+/m1/s1

AuxInfo 1/1/N:32,33,34,1,4,5,2,3,25,8,9,6,24,7,26,35,12,13,10,11,37,27,28,29,30,36,38,16,14,18,17,15,31,39,40,19,20,21,22,23,41,54,46,44,45,47,48,42,43,49,50,51,52,53/E:(1,2,3)(5,6)(10,11)(17,18)(19,20)(22,23)(24,25)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d10;s11;d6;d7s14;d8s9;s10d11;s12d13;;;;;;s14;s24;s25;;;s27;s28;s15s26;;;;s16;s19;s35;;s20s37;s21s36;s32s33s34s38;s22s27s28;s23s29s30;s17s22;s20s31;s19s38;s21s39;s23s40;d19;d20;d21;d22;d23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s44;s45;s46;s47;s48;/rC:-4.143,6.5126,0;4.6962,9.2378,0;4.0468,8.4699,0;-3.6455,5.6451,0;-3.6455,7.3801,0;4.3549,10.1784,0;3.0562,8.6426,0;-2.6403,5.6451,0;-2.6403,7.3801,0;2.6009,-3.4951,0;.8659,-3.4951,0;2.6009,-4.5003,0;.8659,-4.5003,0;3.3698,10.3595,0;2.7214,9.5907,0;-2.1326,6.5126,0;1.7334,-2.9976,0;1.7334,-5.008,0;3.7334,4.0126,0;.8674,7.5126,0;1.7334,5.0126,0;.8674,-1.4976,0;.8674,2.5126,0;3.0301,11.3001,0;2.0415,11.4799,0;1.3931,10.7111,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,9.7626,0;7.2334,4.8786,0;6.2334,3.8786,0;6.2334,5.8786,0;-1.1326,6.5126,0;2.7334,4.0126,0;-.1326,6.5126,0;5.2334,4.8786,0;.8674,6.5126,0;1.7334,4.0126,0;6.2334,4.8786,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;1.7334,8.0126,0;4.2334,4.8786,0;.8674,5.5126,0;1.7334,3.0126,0;4.2334,3.1466,0;.0014,8.0126,0;2.5995,5.5126,0;.0014,-1.9976,0;.0014,3.0126,0;1.7334,-6.008,0;-4.643,6.5126,0;5.1884,9.1498,0;4.2174,7.9999,0;-3.8961,5.2125,0;-3.8961,7.8128,0;4.6779,10.5601,0;2.7334,8.2608,0;-2.3916,5.2114,0;-2.3916,7.8138,0;3.0336,-3.2445,0;.4333,-3.2445,0;3.0347,-4.749,0;.4322,-4.749,0;3.0323,11.8001,0;3.5228,11.3852,0;1.6094,11.7314,0;2.2146,11.9489,0;.9591,10.4628,0;1.0729,11.0951,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.2408,9.6769,0;7.2334,5.3786,0;7.2334,4.3786,0;7.7334,4.8786,0;6.7334,3.8786,0;5.7334,3.8786,0;6.2334,3.3786,0;5.7334,5.8786,0;6.7334,5.8786,0;6.2334,6.3786,0;-1.1326,6.0126,0;-1.1326,7.0126,0;2.7334,4.5126,0;2.7334,3.5126,0;-.1326,6.0126,0;-.1326,7.0126,0;5.2334,4.3786,0;5.2334,5.3786,0;1.3674,6.5126,0;1.2334,4.0126,0;2.1664,-1.7476,0;2.1664,7.7626,0;3.9834,5.3116,0;.4344,5.2626,0;2.1664,2.7626,0;

Duplicates CHEMBL5198183

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198183.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198183.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198183.sdf

Formula	C₄₁H₅₂ClN₇O₅
MW	758.36
InChIKey	QBPOBPNZSWZKFO-XTWLEJIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	54
Number_Rings	5
Number_Bonds	110
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.03
logP	6.9439
PSA	151.98
MR	217.764
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.92347
PM7_Total_Energy_ev	-8787.19966
PM7_Electronic_Energy_ev	-102948.03493
PM7_Dipole_Debye	3.0526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.046
PM7_LUMO_Energy_ev	-0.377
PM7_COSMO_Area_square_ang	742.02
PM7_COSMO_Volue_cubic_ang	932.65
PM7_Electron_Affinity_ev	0.377
PM7_Ionization_Energy_ev	9.046
PM7_Energy_Gap_ev	8.669
PM7_Global_Hardness_ev	4.3345
PM7_Global_Softness_ev	0.23070711731456917
PM7_Chemical_Potential_ev	-4.7115
PM7_Electronigativity_ev	4.7115
PM7_Back_Donation_Energy_ev	-1.083625
PM7_Electrophilicity_ev	2.5606450859384013
OPENEYE_Name	~{N}1-(4-chlorophenyl)-~{N}4-[(1~{S})-3-(2,2-dimethylpropylamino)-3-oxo-1-[[(1~{S})-3-phenyl-1-[[(1~{R})-tetralin-1-yl]carbamoyl]propyl]carbamoyl]propyl]piperazine-1,4-dicarboxamide
SMILES	c1ccc(cc1)CCC(C(=O)NC2c3ccccc3CCC2)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)N4CCN(CC4)C(=O)Nc5ccc(cc5)Cl
Canonical_SMILES	O=C(C[C@@H](C(=O)N[C@H](C(=O)N[C@@H]1CCCc2c1cccc2)CCc1ccccc1)NC(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)Cl)NCC(C)(C)C
InChI	1/C41H52ClN7O5/c1-41(2,3)27-43-36(50)26-35(47-40(54)49-24-22-48(23-25-49)39(53)44-31-19-17-30(42)18-20-31)38(52)46-34(21-16-28-10-5-4-6-11-28)37(51)45-33-15-9-13-29-12-7-8-14-32(29)33/h4-8,10-12,14,17-20,33-35H,9,13,15-16,21-27H2,1-3H3,(H,43,50)(H,44,53)(H,45,51)(H,46,52)(H,47,54)/f/h43-47H
InChI_3D	1S/C41H52ClN7O5/c1-41(2,3)27-43-36(50)26-35(47-40(54)49-24-22-48(23-25-49)39(53)44-31-19-17-30(42)18-20-31)38(52)46-34(21-16-28-10-5-4-6-11-28)37(51)45-33-15-9-13-29-12-7-8-14-32(29)33/h4-8,10-12,14,17-20,33-35H,9,13,15-16,21-27H2,1-3H3,(H,43,50)(H,44,53)(H,45,51)(H,46,52)(H,47,54)/t33-,34+,35+/m1/s1
AuxInfo	1/1/N:32,33,34,1,4,5,2,3,25,8,9,6,24,7,26,35,12,13,10,11,37,27,28,29,30,36,38,16,14,18,17,15,31,39,40,19,20,21,22,23,41,54,46,44,45,47,48,42,43,49,50,51,52,53/E:(1,2,3)(5,6)(10,11)(17,18)(19,20)(22,23)(24,25)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d10;s11;d6;d7s14;d8s9;s10d11;s12d13;;;;;;s14;s24;s25;;;s27;s28;s15s26;;;;s16;s19;s35;;s20s37;s21s36;s32s33s34s38;s22s27s28;s23s29s30;s17s22;s20s31;s19s38;s21s39;s23s40;d19;d20;d21;d22;d23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s44;s45;s46;s47;s48;/rC:-4.143,6.5126,0;4.6962,9.2378,0;4.0468,8.4699,0;-3.6455,5.6451,0;-3.6455,7.3801,0;4.3549,10.1784,0;3.0562,8.6426,0;-2.6403,5.6451,0;-2.6403,7.3801,0;2.6009,-3.4951,0;.8659,-3.4951,0;2.6009,-4.5003,0;.8659,-4.5003,0;3.3698,10.3595,0;2.7214,9.5907,0;-2.1326,6.5126,0;1.7334,-2.9976,0;1.7334,-5.008,0;3.7334,4.0126,0;.8674,7.5126,0;1.7334,5.0126,0;.8674,-1.4976,0;.8674,2.5126,0;3.0301,11.3001,0;2.0415,11.4799,0;1.3931,10.7111,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,9.7626,0;7.2334,4.8786,0;6.2334,3.8786,0;6.2334,5.8786,0;-1.1326,6.5126,0;2.7334,4.0126,0;-.1326,6.5126,0;5.2334,4.8786,0;.8674,6.5126,0;1.7334,4.0126,0;6.2334,4.8786,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;1.7334,8.0126,0;4.2334,4.8786,0;.8674,5.5126,0;1.7334,3.0126,0;4.2334,3.1466,0;.0014,8.0126,0;2.5995,5.5126,0;.0014,-1.9976,0;.0014,3.0126,0;1.7334,-6.008,0;-4.643,6.5126,0;5.1884,9.1498,0;4.2174,7.9999,0;-3.8961,5.2125,0;-3.8961,7.8128,0;4.6779,10.5601,0;2.7334,8.2608,0;-2.3916,5.2114,0;-2.3916,7.8138,0;3.0336,-3.2445,0;.4333,-3.2445,0;3.0347,-4.749,0;.4322,-4.749,0;3.0323,11.8001,0;3.5228,11.3852,0;1.6094,11.7314,0;2.2146,11.9489,0;.9591,10.4628,0;1.0729,11.0951,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.2408,9.6769,0;7.2334,5.3786,0;7.2334,4.3786,0;7.7334,4.8786,0;6.7334,3.8786,0;5.7334,3.8786,0;6.2334,3.3786,0;5.7334,5.8786,0;6.7334,5.8786,0;6.2334,6.3786,0;-1.1326,6.0126,0;-1.1326,7.0126,0;2.7334,4.5126,0;2.7334,3.5126,0;-.1326,6.0126,0;-.1326,7.0126,0;5.2334,4.3786,0;5.2334,5.3786,0;1.3674,6.5126,0;1.2334,4.0126,0;2.1664,-1.7476,0;2.1664,7.7626,0;3.9834,5.3116,0;.4344,5.2626,0;2.1664,2.7626,0;
Duplicates	CHEMBL5198183
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198183.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198183.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198183.sdf