CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192096_p7 (2534464)

Formula C₄₁H₄₇N₆O₆

MW 719.86

InChIKey LKOLQTPOCTUGOY-BHMFMOJLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 100

Number_Heavy_Atoms 53

Number_Rings 5

Number_Bonds 104

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.05

logP 3.792

PSA 132.8

MR 211.408

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.80877

PM7_Total_Energy_ev -8552.54768

PM7_Electronic_Energy_ev -101003.11873

PM7_Dipole_Debye 12.6851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.942

PM7_LUMO_Energy_ev -3.922

PM7_COSMO_Area_square_ang 668.49

PM7_COSMO_Volue_cubic_ang 888.66

PM7_Electron_Affinity_ev 3.922

PM7_Ionization_Energy_ev 9.942

PM7_Energy_Gap_ev 6.02

PM7_Global_Hardness_ev 3.01

PM7_Global_Softness_ev 0.33222591362126247

PM7_Chemical_Potential_ev -6.932

PM7_Electronigativity_ev 6.932

PM7_Back_Donation_Energy_ev -0.7525

PM7_Electrophilicity_ev 7.982163455149502

OPENEYE_Name (2~{S})-2-[[2-[(1~{R})-4-[2-[[(1~{S})-1-benzyl-2-(4-methoxy-~{N}-methyl-anilino)-2-oxo-ethyl]amino]-2-oxo-ethyl]-3-oxo-piperazin-1-ium-1-yl]acetyl]amino]-~{N}-methyl-~{N},3-diphenyl-propanamide

SMILES c1ccc(cc1)CC(C(=O)N(c2ccccc2)C)NC(=O)C[NH+]3CC(=O)N(CC3)CC(=O)NC(C(=O)N(c4ccc(cc4)OC)C)Cc5ccccc5

Canonical_SMILES COc1ccc(cc1)N(C(=O)[C@H](Cc1ccccc1)NC(=O)CN1CC[N@@H+](CC1=O)CC(=O)N[C@H](C(=O)N(c1ccccc1)C)Cc1ccccc1)C

InChI 1/C41H46N6O6/c1-44(32-17-11-6-12-18-32)40(51)35(25-30-13-7-4-8-14-30)42-37(48)27-46-23-24-47(39(50)29-46)28-38(49)43-36(26-31-15-9-5-10-16-31)41(52)45(2)33-19-21-34(53-3)22-20-33/h4-22,35-36H,23-29H2,1-3H3,(H,42,48)(H,43,49)/p+1/fC41H47N6O6/h42-43,46H/q+1

InChI_3D 1S/C41H46N6O6/c1-44(32-17-11-6-12-18-32)40(51)35(25-30-13-7-4-8-14-30)42-37(48)27-46-23-24-47(39(50)29-46)28-38(49)43-36(26-31-15-9-5-10-16-31)41(52)45(2)33-19-21-34(53-3)22-20-33/h4-22,35-36H,23-29H2,1-3H3,(H,42,48)(H,43,49)/p+1/t35-,36-/m0/s1

AuxInfo 1/1/N:33,34,35,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,32,31,36,37,39,38,30,20,21,22,23,24,40,41,27,26,25,28,29,45,44,46,47,43,42,50,49,48,51,52,53/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;;d16;s17;d10s11;d12s13;d14s15;s16d17;s18d19;;;;;;s25;;s31;;;;s20;s21;s26;s27;s28s36;s29s37;s25s31s38;s30s32s39;s26s41;s27s40;s22s28s33;s23s29s34;d25;d26;d27;d28;d29;s24s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s30;s30;s31;s31;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s44;s45;s43;/rC:-5.6002,1.6213,0;5.7438,-3.9976,0;.3586,7.7733,0;-5.7786,2.6053,0;-4.6608,1.2784,0;5.2463,-4.8651,0;5.2463,-3.1301,0;-.5808,8.1162,0;.537,6.7893,0;-5.0099,3.2529,0;-3.8921,1.926,0;4.2411,-4.8651,0;4.2411,-3.1301,0;-1.3496,7.4686,0;-.2318,6.1417,0;-1.2641,-5.7311,0;-1.2641,-3.9961,0;-2.2693,-5.7311,0;-2.2693,-3.9961,0;-4.0627,2.9165,0;3.7334,-3.9976,0;-1.179,6.4781,0;-.7666,-4.8636,0;-2.777,-4.8636,0;;.8674,-2.4976,0;-.9043,3.6158,0;-1.7682,4.8493,0;.7334,-3.9976,0;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-2.8841,6.174,0;.7334,-5.7297,0;-4.277,-3.9976,0;-3.2979,3.5608,0;2.7334,-3.9976,0;.8674,-1.4976,0;-.2601,2.851,0;-2.5331,4.2051,0;1.7334,-3.9976,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-2.9976,0;-1.8888,3.4403,0;-1.9438,5.8338,0;.2334,-4.8636,0;-.8653,-.5012,0;.0014,-2.9976,0;-.5641,4.5562,0;-.8279,4.5091,0;.2334,-3.1316,0;-3.777,-4.8636,0;-5.9826,1.2992,0;6.2438,-3.9976,0;.741,8.0954,0;-6.2491,2.7747,0;-4.5738,.786,0;5.497,-5.2978,0;5.497,-2.6975,0;-.6679,8.6086,0;1.0074,6.6199,0;-5.0991,3.7449,0;-3.4224,1.7545,0;3.9924,-5.2988,0;3.9924,-2.6964,0;-1.8193,7.6401,0;-.1426,5.6497,0;-1.0134,-6.1638,0;-1.0134,-3.5635,0;-2.518,-6.1649,0;-2.518,-3.5624,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;-2.714,6.6442,0;-3.0542,5.7038,0;-3.3543,6.3441,0;.3004,-5.9797,0;1.1664,-5.4797,0;.9834,-6.1627,0;-3.844,-3.7476,0;-4.71,-4.2476,0;-4.527,-3.5646,0;-3.62,3.9432,0;-2.9757,3.1784,0;2.7334,-4.4976,0;2.7334,-3.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-2.8552,4.5875,0;1.7334,-4.4976,0;2.1664,-2.7476,0;-2.0589,2.9701,0;1.1895,1.895,0;

Duplicates CHEMBL5192096_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192096_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192096_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192096_p7.sdf

Formula	C₄₁H₄₇N₆O₆
MW	719.86
InChIKey	LKOLQTPOCTUGOY-BHMFMOJLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	100
Number_Heavy_Atoms	53
Number_Rings	5
Number_Bonds	104
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.05
logP	3.792
PSA	132.8
MR	211.408
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.80877
PM7_Total_Energy_ev	-8552.54768
PM7_Electronic_Energy_ev	-101003.11873
PM7_Dipole_Debye	12.6851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.942
PM7_LUMO_Energy_ev	-3.922
PM7_COSMO_Area_square_ang	668.49
PM7_COSMO_Volue_cubic_ang	888.66
PM7_Electron_Affinity_ev	3.922
PM7_Ionization_Energy_ev	9.942
PM7_Energy_Gap_ev	6.02
PM7_Global_Hardness_ev	3.01
PM7_Global_Softness_ev	0.33222591362126247
PM7_Chemical_Potential_ev	-6.932
PM7_Electronigativity_ev	6.932
PM7_Back_Donation_Energy_ev	-0.7525
PM7_Electrophilicity_ev	7.982163455149502
OPENEYE_Name	(2~{S})-2-[[2-[(1~{R})-4-[2-[[(1~{S})-1-benzyl-2-(4-methoxy-~{N}-methyl-anilino)-2-oxo-ethyl]amino]-2-oxo-ethyl]-3-oxo-piperazin-1-ium-1-yl]acetyl]amino]-~{N}-methyl-~{N},3-diphenyl-propanamide
SMILES	c1ccc(cc1)CC(C(=O)N(c2ccccc2)C)NC(=O)C[NH+]3CC(=O)N(CC3)CC(=O)NC(C(=O)N(c4ccc(cc4)OC)C)Cc5ccccc5
Canonical_SMILES	COc1ccc(cc1)N(C(=O)[C@H](Cc1ccccc1)NC(=O)CN1CC[N@@H+](CC1=O)CC(=O)N[C@H](C(=O)N(c1ccccc1)C)Cc1ccccc1)C
InChI	1/C41H46N6O6/c1-44(32-17-11-6-12-18-32)40(51)35(25-30-13-7-4-8-14-30)42-37(48)27-46-23-24-47(39(50)29-46)28-38(49)43-36(26-31-15-9-5-10-16-31)41(52)45(2)33-19-21-34(53-3)22-20-33/h4-22,35-36H,23-29H2,1-3H3,(H,42,48)(H,43,49)/p+1/fC41H47N6O6/h42-43,46H/q+1
InChI_3D	1S/C41H46N6O6/c1-44(32-17-11-6-12-18-32)40(51)35(25-30-13-7-4-8-14-30)42-37(48)27-46-23-24-47(39(50)29-46)28-38(49)43-36(26-31-15-9-5-10-16-31)41(52)45(2)33-19-21-34(53-3)22-20-33/h4-22,35-36H,23-29H2,1-3H3,(H,42,48)(H,43,49)/p+1/t35-,36-/m0/s1
AuxInfo	1/1/N:33,34,35,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,32,31,36,37,39,38,30,20,21,22,23,24,40,41,27,26,25,28,29,45,44,46,47,43,42,50,49,48,51,52,53/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;;d16;s17;d10s11;d12s13;d14s15;s16d17;s18d19;;;;;;s25;;s31;;;;s20;s21;s26;s27;s28s36;s29s37;s25s31s38;s30s32s39;s26s41;s27s40;s22s28s33;s23s29s34;d25;d26;d27;d28;d29;s24s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s30;s30;s31;s31;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s44;s45;s43;/rC:-5.6002,1.6213,0;5.7438,-3.9976,0;.3586,7.7733,0;-5.7786,2.6053,0;-4.6608,1.2784,0;5.2463,-4.8651,0;5.2463,-3.1301,0;-.5808,8.1162,0;.537,6.7893,0;-5.0099,3.2529,0;-3.8921,1.926,0;4.2411,-4.8651,0;4.2411,-3.1301,0;-1.3496,7.4686,0;-.2318,6.1417,0;-1.2641,-5.7311,0;-1.2641,-3.9961,0;-2.2693,-5.7311,0;-2.2693,-3.9961,0;-4.0627,2.9165,0;3.7334,-3.9976,0;-1.179,6.4781,0;-.7666,-4.8636,0;-2.777,-4.8636,0;;.8674,-2.4976,0;-.9043,3.6158,0;-1.7682,4.8493,0;.7334,-3.9976,0;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-2.8841,6.174,0;.7334,-5.7297,0;-4.277,-3.9976,0;-3.2979,3.5608,0;2.7334,-3.9976,0;.8674,-1.4976,0;-.2601,2.851,0;-2.5331,4.2051,0;1.7334,-3.9976,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-2.9976,0;-1.8888,3.4403,0;-1.9438,5.8338,0;.2334,-4.8636,0;-.8653,-.5012,0;.0014,-2.9976,0;-.5641,4.5562,0;-.8279,4.5091,0;.2334,-3.1316,0;-3.777,-4.8636,0;-5.9826,1.2992,0;6.2438,-3.9976,0;.741,8.0954,0;-6.2491,2.7747,0;-4.5738,.786,0;5.497,-5.2978,0;5.497,-2.6975,0;-.6679,8.6086,0;1.0074,6.6199,0;-5.0991,3.7449,0;-3.4224,1.7545,0;3.9924,-5.2988,0;3.9924,-2.6964,0;-1.8193,7.6401,0;-.1426,5.6497,0;-1.0134,-6.1638,0;-1.0134,-3.5635,0;-2.518,-6.1649,0;-2.518,-3.5624,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;-2.714,6.6442,0;-3.0542,5.7038,0;-3.3543,6.3441,0;.3004,-5.9797,0;1.1664,-5.4797,0;.9834,-6.1627,0;-3.844,-3.7476,0;-4.71,-4.2476,0;-4.527,-3.5646,0;-3.62,3.9432,0;-2.9757,3.1784,0;2.7334,-4.4976,0;2.7334,-3.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-2.8552,4.5875,0;1.7334,-4.4976,0;2.1664,-2.7476,0;-2.0589,2.9701,0;1.1895,1.895,0;
Duplicates	CHEMBL5192096_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192096_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192096_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192096_p7.sdf