CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196378 (2539162)

Formula C₄₂H₅₅N₇O₅

MW 737.94

InChIKey MLVUUPJRWINHGI-CTWMIZMTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 54

Number_Rings 5

Number_Bonds 113

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.47

logP 6.1999

PSA 152.84

MR 213.057

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.76585

PM7_Total_Energy_ev -8683.52517

PM7_Electronic_Energy_ev -106873.48132

PM7_Dipole_Debye 8.91861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.371

PM7_LUMO_Energy_ev -0.374

PM7_COSMO_Area_square_ang 709.34

PM7_COSMO_Volue_cubic_ang 949.11

PM7_Electron_Affinity_ev 0.374

PM7_Ionization_Energy_ev 9.371

PM7_Energy_Gap_ev 8.997

PM7_Global_Hardness_ev 4.4985

PM7_Global_Softness_ev 0.22229632099588753

PM7_Chemical_Potential_ev -4.8725

PM7_Electronigativity_ev 4.8725

PM7_Back_Donation_Energy_ev -1.124625

PM7_Electrophilicity_ev 2.6387969600978103

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

SMILES c1ccc(cc1)CCC(C(=O)NC2c3ccccc3CCC2)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)N4CCC(CC4)C(=O)N(c5ccncc5)C

Canonical_SMILES O=C(C[C@@H](C(=O)N[C@H](C(=O)N[C@@H]1CCCc2c1cccc2)CCc1ccccc1)NC(=O)N1CC[C@H](CC1)C(=O)N(c1ccncc1)C)NCC(C)(C)C

InChI 1/C42H55N7O5/c1-42(2,3)28-44-37(50)27-36(47-41(54)49-25-21-31(22-26-49)40(53)48(4)32-19-23-43-24-20-32)39(52)46-35(18-17-29-11-6-5-7-12-29)38(51)45-34-16-10-14-30-13-8-9-15-33(30)34/h5-9,11-13,15,19-20,23-24,31,34-36H,10,14,16-18,21-22,25-28H2,1-4H3,(H,44,50)(H,45,51)(H,46,52)(H,47,54)/f/h44-47H

InChI_3D 1S/C42H55N7O5/c1-42(2,3)28-44-37(50)27-36(47-41(54)49-25-21-31(22-26-49)40(53)48(4)32-19-23-43-24-20-32)39(52)46-35(18-17-29-11-6-5-7-12-29)38(51)45-34-16-10-14-30-13-8-9-15-33(30)34/h5-9,11-13,15,19-20,23-24,31,34-36H,10,14,16-18,21-22,25-28H2,1-4H3,(H,44,50)(H,45,51)(H,46,52)(H,47,54)/t34-,35+,36+/m1/s1

AuxInfo 1/1/N:32,33,34,35,1,4,5,2,3,24,8,9,6,23,7,25,36,38,10,11,26,27,12,13,28,29,37,39,16,14,31,17,15,30,40,41,19,20,21,18,22,42,43,46,45,47,48,49,44,51,52,53,50,54/E:(1,2,3)(6,7)(11,12)(19,20)(21,22)(23,24)(25,26)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d10;s11;d6;d7s14;d8s9;s10d11;;;;;;s14;s23;s24;;;s26;s27;s15s25;s18s26s27;;;;;s16;s19;s36;;s20s38;s21s37;s32s33s34s39;s12d13;s22s28s29;s20s30;s19s39;s21s40;s22s41;s17s18s35;d18;d19;d20;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s45;s46;s47;s48;/rC:3.0732,-3.0389,0;-.9942,-12.1403,0;-1.166,-11.1494,0;2.0887,-2.8633,0;3.4188,-3.9773,0;-.054,-12.4825,0;-.3976,-10.5008,0;1.4433,-3.634,0;2.7735,-4.7479,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.7174,-11.8436,0;.5443,-10.8529,0;1.7824,-4.5802,0;;-.866,-1.5,0;-4.382,-8.0473,0;.1414,-8.0972,0;-2.3313,-7.156,0;-2.7988,-4.808,0;1.6566,-12.1871,0;2.4291,-11.5445,0;2.256,-10.5538,0;-.5204,-3.4384,0;-1.8505,-2.3244,0;-1.1657,-4.209,0;-2.4959,-3.0951,0;1.3104,-10.2058,0;-.866,-2.5,0;-5.9653,-11.2867,0;-6.0899,-9.878,0;-4.5565,-11.1621,0;.866,-1.5,0;.6588,-5.9218,0;-3.74,-7.2807,0;.0168,-6.6885,0;-4.6812,-9.7534,0;-.6253,-7.4552,0;-3.098,-6.514,0;-5.3232,-10.52,0;0,2.0104,0;-2.1568,-4.0413,0;-.0313,-9.0822,0;-4.0391,-8.9867,0;-1.3919,-6.8131,0;-2.4559,-5.7473,0;0,-1,0;-1.7321,-1,0;-5.367,-7.8746,0;1.0808,-7.7543,0;-2.504,-8.141,0;-3.7838,-4.6353,0;3.3942,-2.6555,0;-1.3777,-12.4612,0;-1.6359,-10.9784,0;1.9179,-2.3934,0;3.9115,-4.0629,0;.0312,-12.9752,0;-.4831,-10.0082,0;.9511,-3.5462,0;2.9463,-5.2171,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0385,-12.5098,0;1.4055,-12.6194,0;2.8994,-11.3747,0;2.6776,-11.9784,0;2.3443,-10.0617,0;2.756,-10.5549,0;-.0881,-3.1871,0;-.1982,-3.8208,0;-2.2835,-2.0744,0;-1.6791,-1.8548,0;-.732,-4.4578,0;-1.3345,-4.6797,0;-2.9297,-3.3438,0;-2.8169,-2.7118,0;1.5609,-9.7731,0;-.3738,-2.4122,0;-5.5819,-11.6077,0;-6.3486,-10.9657,0;-6.2863,-11.67,0;-6.4109,-10.2613,0;-5.7689,-9.4946,0;-6.4732,-9.557,0;-4.2355,-10.7787,0;-4.8776,-11.5454,0;-4.1732,-11.4831,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;.2755,-5.6008,0;1.0422,-6.2429,0;-4.1233,-6.9596,0;-3.3567,-7.6017,0;-.3666,-6.3675,0;.4001,-7.0095,0;-4.2978,-10.0744,0;-5.0645,-9.4323,0;-.9463,-7.8385,0;-3.4813,-6.193,0;-.501,-9.2536,0;-3.5466,-9.073,0;-1.3056,-6.3206,0;-1.9634,-5.8337,0;

Duplicates CHEMBL5196378

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196378.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196378.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196378.sdf

Formula	C₄₂H₅₅N₇O₅
MW	737.94
InChIKey	MLVUUPJRWINHGI-CTWMIZMTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	54
Number_Rings	5
Number_Bonds	113
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.47
logP	6.1999
PSA	152.84
MR	213.057
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.76585
PM7_Total_Energy_ev	-8683.52517
PM7_Electronic_Energy_ev	-106873.48132
PM7_Dipole_Debye	8.91861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.371
PM7_LUMO_Energy_ev	-0.374
PM7_COSMO_Area_square_ang	709.34
PM7_COSMO_Volue_cubic_ang	949.11
PM7_Electron_Affinity_ev	0.374
PM7_Ionization_Energy_ev	9.371
PM7_Energy_Gap_ev	8.997
PM7_Global_Hardness_ev	4.4985
PM7_Global_Softness_ev	0.22229632099588753
PM7_Chemical_Potential_ev	-4.8725
PM7_Electronigativity_ev	4.8725
PM7_Back_Donation_Energy_ev	-1.124625
PM7_Electrophilicity_ev	2.6387969600978103
OPENEYE_Name	~{N}1-[(1~{S})-3-(2,2-dimethylpropylamino)-3-oxo-1-[[(1~{S})-3-phenyl-1-[[(1~{R})-tetralin-1-yl]carbamoyl]propyl]carbamoyl]propyl]-~{N}4-methyl-~{N}4-(4-pyridyl)piperidine-1,4-dicarboxamide
SMILES	c1ccc(cc1)CCC(C(=O)NC2c3ccccc3CCC2)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)N4CCC(CC4)C(=O)N(c5ccncc5)C
Canonical_SMILES	O=C(C[C@@H](C(=O)N[C@H](C(=O)N[C@@H]1CCCc2c1cccc2)CCc1ccccc1)NC(=O)N1CC[C@H](CC1)C(=O)N(c1ccncc1)C)NCC(C)(C)C
InChI	1/C42H55N7O5/c1-42(2,3)28-44-37(50)27-36(47-41(54)49-25-21-31(22-26-49)40(53)48(4)32-19-23-43-24-20-32)39(52)46-35(18-17-29-11-6-5-7-12-29)38(51)45-34-16-10-14-30-13-8-9-15-33(30)34/h5-9,11-13,15,19-20,23-24,31,34-36H,10,14,16-18,21-22,25-28H2,1-4H3,(H,44,50)(H,45,51)(H,46,52)(H,47,54)/f/h44-47H
InChI_3D	1S/C42H55N7O5/c1-42(2,3)28-44-37(50)27-36(47-41(54)49-25-21-31(22-26-49)40(53)48(4)32-19-23-43-24-20-32)39(52)46-35(18-17-29-11-6-5-7-12-29)38(51)45-34-16-10-14-30-13-8-9-15-33(30)34/h5-9,11-13,15,19-20,23-24,31,34-36H,10,14,16-18,21-22,25-28H2,1-4H3,(H,44,50)(H,45,51)(H,46,52)(H,47,54)/t34-,35+,36+/m1/s1
AuxInfo	1/1/N:32,33,34,35,1,4,5,2,3,24,8,9,6,23,7,25,36,38,10,11,26,27,12,13,28,29,37,39,16,14,31,17,15,30,40,41,19,20,21,18,22,42,43,46,45,47,48,49,44,51,52,53,50,54/E:(1,2,3)(6,7)(11,12)(19,20)(21,22)(23,24)(25,26)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d10;s11;d6;d7s14;d8s9;s10d11;;;;;;s14;s23;s24;;;s26;s27;s15s25;s18s26s27;;;;;s16;s19;s36;;s20s38;s21s37;s32s33s34s39;s12d13;s22s28s29;s20s30;s19s39;s21s40;s22s41;s17s18s35;d18;d19;d20;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s45;s46;s47;s48;/rC:3.0732,-3.0389,0;-.9942,-12.1403,0;-1.166,-11.1494,0;2.0887,-2.8633,0;3.4188,-3.9773,0;-.054,-12.4825,0;-.3976,-10.5008,0;1.4433,-3.634,0;2.7735,-4.7479,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.7174,-11.8436,0;.5443,-10.8529,0;1.7824,-4.5802,0;;-.866,-1.5,0;-4.382,-8.0473,0;.1414,-8.0972,0;-2.3313,-7.156,0;-2.7988,-4.808,0;1.6566,-12.1871,0;2.4291,-11.5445,0;2.256,-10.5538,0;-.5204,-3.4384,0;-1.8505,-2.3244,0;-1.1657,-4.209,0;-2.4959,-3.0951,0;1.3104,-10.2058,0;-.866,-2.5,0;-5.9653,-11.2867,0;-6.0899,-9.878,0;-4.5565,-11.1621,0;.866,-1.5,0;.6588,-5.9218,0;-3.74,-7.2807,0;.0168,-6.6885,0;-4.6812,-9.7534,0;-.6253,-7.4552,0;-3.098,-6.514,0;-5.3232,-10.52,0;0,2.0104,0;-2.1568,-4.0413,0;-.0313,-9.0822,0;-4.0391,-8.9867,0;-1.3919,-6.8131,0;-2.4559,-5.7473,0;0,-1,0;-1.7321,-1,0;-5.367,-7.8746,0;1.0808,-7.7543,0;-2.504,-8.141,0;-3.7838,-4.6353,0;3.3942,-2.6555,0;-1.3777,-12.4612,0;-1.6359,-10.9784,0;1.9179,-2.3934,0;3.9115,-4.0629,0;.0312,-12.9752,0;-.4831,-10.0082,0;.9511,-3.5462,0;2.9463,-5.2171,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0385,-12.5098,0;1.4055,-12.6194,0;2.8994,-11.3747,0;2.6776,-11.9784,0;2.3443,-10.0617,0;2.756,-10.5549,0;-.0881,-3.1871,0;-.1982,-3.8208,0;-2.2835,-2.0744,0;-1.6791,-1.8548,0;-.732,-4.4578,0;-1.3345,-4.6797,0;-2.9297,-3.3438,0;-2.8169,-2.7118,0;1.5609,-9.7731,0;-.3738,-2.4122,0;-5.5819,-11.6077,0;-6.3486,-10.9657,0;-6.2863,-11.67,0;-6.4109,-10.2613,0;-5.7689,-9.4946,0;-6.4732,-9.557,0;-4.2355,-10.7787,0;-4.8776,-11.5454,0;-4.1732,-11.4831,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;.2755,-5.6008,0;1.0422,-6.2429,0;-4.1233,-6.9596,0;-3.3567,-7.6017,0;-.3666,-6.3675,0;.4001,-7.0095,0;-4.2978,-10.0744,0;-5.0645,-9.4323,0;-.9463,-7.8385,0;-3.4813,-6.193,0;-.501,-9.2536,0;-3.5466,-9.073,0;-1.3056,-6.3206,0;-1.9634,-5.8337,0;
Duplicates	CHEMBL5196378
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196378.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196378.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196378.sdf