CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192305_p7 (2534680)

Formula C₄₄H₆₃N₇O₇

MW 802.02

InChIKey BMMQCNYANQWSQJ-LZKJWAFHNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 121

Number_Heavy_Atoms 58

Number_Rings 4

Number_Bonds 124

Rotat_Bonds 28

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 14

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 3.21

logP 3.6544

PSA 221.03

MR 227.943

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.90209

PM7_Total_Energy_ev -9614.00501

PM7_Electronic_Energy_ev -115258.87775

PM7_Dipole_Debye 17.29069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.35

PM7_LUMO_Energy_ev -4.583

PM7_COSMO_Area_square_ang 789.92

PM7_COSMO_Volue_cubic_ang 1044.2

PM7_Electron_Affinity_ev 4.583

PM7_Ionization_Energy_ev 12.35

PM7_Energy_Gap_ev 7.767

PM7_Global_Hardness_ev 3.8835

PM7_Global_Softness_ev 0.25749967812540236

PM7_Chemical_Potential_ev -8.4665

PM7_Electronigativity_ev 8.4665

PM7_Back_Donation_Energy_ev -0.970875

PM7_Electrophilicity_ev 9.228997328440839

OPENEYE_Name [(5~{S})-6-[[(1~{R})-2-amino-1-benzyl-2-oxo-ethyl]amino]-5-[[(2~{S})-2-[[(2~{S})-2-[3-[4-(2-benzylphenoxy)piperidin-1-ium-1-yl]propanoylamino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-6-oxo-hexyl]ammonium

SMILES c1ccc(cc1)Cc2ccccc2OC3CC[NH+](CC3)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc4ccccc4)CCCC[NH3+])CO)C(C)C

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)CC[N@@H+]1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1)CO

InChI 1/C44H61N7O7/c1-30(2)40(50-39(53)22-26-51-24-20-34(21-25-51)58-38-19-10-9-17-33(38)27-31-13-5-3-6-14-31)44(57)49-37(29-52)43(56)47-35(18-11-12-23-45)42(55)48-36(41(46)54)28-32-15-7-4-8-16-32/h3-10,13-17,19,30,34-37,40,52H,11-12,18,20-29,45H2,1-2H3,(H2,46,54)(H,47,56)(H,48,55)(H,49,57)(H,50,53)/p+2/fC44H63N7O7/h45,47-51H,46H2/q+2

InChI_3D 1S/C44H61N7O7/c1-30(2)40(50-39(53)22-26-51-24-20-34(21-25-51)58-38-19-10-9-17-33(38)27-31-13-5-3-6-14-31)44(57)49-37(29-52)43(56)47-35(18-11-12-23-45)42(55)48-36(41(46)54)28-32-15-7-4-8-16-32/h3-10,13-17,19,30,34-37,40,52H,11-12,18,20-29,45H2,1-2H3,(H2,46,54)(H,47,56)(H,48,55)(H,49,57)(H,50,53)/p+2/t35-,36+,37-,40-/m0/s1

AuxInfo 1/1/N:29,30,1,2,3,4,5,6,7,8,34,35,9,10,11,12,13,36,14,24,25,33,38,26,27,37,31,32,39,44,15,16,17,28,41,40,42,18,19,43,20,21,22,23,47,46,50,49,51,48,45,57,52,53,54,55,56,58/E:(1,2)(5,6)(7,8)(13,14)(15,16)(20,21)(24,25)/F:m/E:m/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;;;;;s24;s25;s24s25;;;s15s17;s16;s19;;s34;s34;s33;s35;;s20s32;s21s36;s22s39;s23;s29s30s43;s26s27s37;s20;s38;s19s43;s21s40;s22s41;s23s42;d19;d20;d21;d22;d23;s39;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s46;s46;s47;s47;s48;s49;s50;s51;s57;s45;s47;/rC:5.3736,-2.3745,0;2.5896,15.6098,0;5.0306,-3.3139,0;4.736,-1.6041,0;2.768,14.6258,0;1.6502,15.9527,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;1.9993,13.9781,0;.8814,15.305,0;1.0767,-3.9997,0;-.2083,-2.4604,0;3.3924,-2.7159,0;1.0521,14.3145,0;1.4214,-3.0554,0;.7807,-2.281,0;-1.9329,4.3047,0;-1.1218,13.7907,0;-1.0667,11.3971,0;-1.5273,9.0477,0;-1.4722,6.6542,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.6461,6.1304,0;-3.7666,4.7213,0;2.4069,-2.8856,0;.2873,13.6702,0;-1.2886,3.54,0;-3.361,9.4643,0;-4.1258,8.82,0;-2.5962,10.1086,0;-.6443,2.7752,0;-4.8906,8.1757,0;-.2387,7.5181,0;-.4775,13.0259,0;-1.8314,10.7528,0;-.883,8.2829,0;-2.237,6.0099,0;-3.0018,5.3656,0;0,2.0104,0;-2.1062,13.6151,0;-5.6553,7.5314,0;-1.5927,5.2451,0;-1.2423,12.3816,0;-1.1872,9.9881,0;-1.6478,7.6386,0;-2.9173,4.1292,0;-.7816,14.731,0;-.1263,11.057,0;-2.5118,8.8721,0;-.5319,6.314,0;.4056,6.7534,0;1.1236,-1.3417,0;5.8664,-2.2896,0;2.972,15.9319,0;5.3511,-3.6977,0;4.9096,-1.1352,0;3.2385,14.4564,0;1.5631,16.445,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;2.0885,13.4862,0;.4118,15.4765,0;1.3972,-4.3835,0;-.5305,-2.0781,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-4.0285,5.8082,0;-3.2637,6.4525,0;-3.9682,6.5128,0;-3.4444,4.3389,0;-4.0887,5.1037,0;-4.1489,4.3991,0;2.4918,-3.3784,0;2.322,-2.3929,0;.6095,13.2878,0;-.0348,14.0526,0;-1.671,3.2178,0;-.9062,3.8621,0;-3.6831,9.8467,0;-3.0389,9.0819,0;-3.8036,8.4376,0;-4.4479,9.2024,0;-2.9184,10.4909,0;-2.2741,9.7262,0;-1.0267,2.453,0;-.2619,3.0973,0;-4.5684,7.7933,0;-5.2127,8.5581,0;.1437,7.8403,0;-.6211,7.196,0;-.1553,12.6435,0;-2.1536,11.1352,0;-.5006,8.6051,0;-2.5591,6.3923,0;-2.6796,4.9832,0;-2.4284,13.9975,0;-2.2763,13.1449,0;-5.3332,7.149,0;-5.9775,7.9138,0;-1.1005,5.3329,0;-1.7124,12.5517,0;-.6949,10.0759,0;-2.118,7.8087,0;.8978,6.8412,0;.3221,2.3928,0;-6.0377,7.2092,0;

Duplicates CHEMBL5192305_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192305_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192305_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192305_p7.sdf

Formula	C₄₄H₆₃N₇O₇
MW	802.02
InChIKey	BMMQCNYANQWSQJ-LZKJWAFHNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	121
Number_Heavy_Atoms	58
Number_Rings	4
Number_Bonds	124
Rotat_Bonds	28
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	14
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	3.21
logP	3.6544
PSA	221.03
MR	227.943
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.90209
PM7_Total_Energy_ev	-9614.00501
PM7_Electronic_Energy_ev	-115258.87775
PM7_Dipole_Debye	17.29069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.35
PM7_LUMO_Energy_ev	-4.583
PM7_COSMO_Area_square_ang	789.92
PM7_COSMO_Volue_cubic_ang	1044.2
PM7_Electron_Affinity_ev	4.583
PM7_Ionization_Energy_ev	12.35
PM7_Energy_Gap_ev	7.767
PM7_Global_Hardness_ev	3.8835
PM7_Global_Softness_ev	0.25749967812540236
PM7_Chemical_Potential_ev	-8.4665
PM7_Electronigativity_ev	8.4665
PM7_Back_Donation_Energy_ev	-0.970875
PM7_Electrophilicity_ev	9.228997328440839
OPENEYE_Name	[(5~{S})-6-[[(1~{R})-2-amino-1-benzyl-2-oxo-ethyl]amino]-5-[[(2~{S})-2-[[(2~{S})-2-[3-[4-(2-benzylphenoxy)piperidin-1-ium-1-yl]propanoylamino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-6-oxo-hexyl]ammonium
SMILES	c1ccc(cc1)Cc2ccccc2OC3CC[NH+](CC3)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc4ccccc4)CCCC[NH3+])CO)C(C)C
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)CC[N@@H+]1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1)CO
InChI	1/C44H61N7O7/c1-30(2)40(50-39(53)22-26-51-24-20-34(21-25-51)58-38-19-10-9-17-33(38)27-31-13-5-3-6-14-31)44(57)49-37(29-52)43(56)47-35(18-11-12-23-45)42(55)48-36(41(46)54)28-32-15-7-4-8-16-32/h3-10,13-17,19,30,34-37,40,52H,11-12,18,20-29,45H2,1-2H3,(H2,46,54)(H,47,56)(H,48,55)(H,49,57)(H,50,53)/p+2/fC44H63N7O7/h45,47-51H,46H2/q+2
InChI_3D	1S/C44H61N7O7/c1-30(2)40(50-39(53)22-26-51-24-20-34(21-25-51)58-38-19-10-9-17-33(38)27-31-13-5-3-6-14-31)44(57)49-37(29-52)43(56)47-35(18-11-12-23-45)42(55)48-36(41(46)54)28-32-15-7-4-8-16-32/h3-10,13-17,19,30,34-37,40,52H,11-12,18,20-29,45H2,1-2H3,(H2,46,54)(H,47,56)(H,48,55)(H,49,57)(H,50,53)/p+2/t35-,36+,37-,40-/m0/s1
AuxInfo	1/1/N:29,30,1,2,3,4,5,6,7,8,34,35,9,10,11,12,13,36,14,24,25,33,38,26,27,37,31,32,39,44,15,16,17,28,41,40,42,18,19,43,20,21,22,23,47,46,50,49,51,48,45,57,52,53,54,55,56,58/E:(1,2)(5,6)(7,8)(13,14)(15,16)(20,21)(24,25)/F:m/E:m/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;;;;;s24;s25;s24s25;;;s15s17;s16;s19;;s34;s34;s33;s35;;s20s32;s21s36;s22s39;s23;s29s30s43;s26s27s37;s20;s38;s19s43;s21s40;s22s41;s23s42;d19;d20;d21;d22;d23;s39;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s46;s46;s47;s47;s48;s49;s50;s51;s57;s45;s47;/rC:5.3736,-2.3745,0;2.5896,15.6098,0;5.0306,-3.3139,0;4.736,-1.6041,0;2.768,14.6258,0;1.6502,15.9527,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;1.9993,13.9781,0;.8814,15.305,0;1.0767,-3.9997,0;-.2083,-2.4604,0;3.3924,-2.7159,0;1.0521,14.3145,0;1.4214,-3.0554,0;.7807,-2.281,0;-1.9329,4.3047,0;-1.1218,13.7907,0;-1.0667,11.3971,0;-1.5273,9.0477,0;-1.4722,6.6542,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.6461,6.1304,0;-3.7666,4.7213,0;2.4069,-2.8856,0;.2873,13.6702,0;-1.2886,3.54,0;-3.361,9.4643,0;-4.1258,8.82,0;-2.5962,10.1086,0;-.6443,2.7752,0;-4.8906,8.1757,0;-.2387,7.5181,0;-.4775,13.0259,0;-1.8314,10.7528,0;-.883,8.2829,0;-2.237,6.0099,0;-3.0018,5.3656,0;0,2.0104,0;-2.1062,13.6151,0;-5.6553,7.5314,0;-1.5927,5.2451,0;-1.2423,12.3816,0;-1.1872,9.9881,0;-1.6478,7.6386,0;-2.9173,4.1292,0;-.7816,14.731,0;-.1263,11.057,0;-2.5118,8.8721,0;-.5319,6.314,0;.4056,6.7534,0;1.1236,-1.3417,0;5.8664,-2.2896,0;2.972,15.9319,0;5.3511,-3.6977,0;4.9096,-1.1352,0;3.2385,14.4564,0;1.5631,16.445,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;2.0885,13.4862,0;.4118,15.4765,0;1.3972,-4.3835,0;-.5305,-2.0781,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-4.0285,5.8082,0;-3.2637,6.4525,0;-3.9682,6.5128,0;-3.4444,4.3389,0;-4.0887,5.1037,0;-4.1489,4.3991,0;2.4918,-3.3784,0;2.322,-2.3929,0;.6095,13.2878,0;-.0348,14.0526,0;-1.671,3.2178,0;-.9062,3.8621,0;-3.6831,9.8467,0;-3.0389,9.0819,0;-3.8036,8.4376,0;-4.4479,9.2024,0;-2.9184,10.4909,0;-2.2741,9.7262,0;-1.0267,2.453,0;-.2619,3.0973,0;-4.5684,7.7933,0;-5.2127,8.5581,0;.1437,7.8403,0;-.6211,7.196,0;-.1553,12.6435,0;-2.1536,11.1352,0;-.5006,8.6051,0;-2.5591,6.3923,0;-2.6796,4.9832,0;-2.4284,13.9975,0;-2.2763,13.1449,0;-5.3332,7.149,0;-5.9775,7.9138,0;-1.1005,5.3329,0;-1.7124,12.5517,0;-.6949,10.0759,0;-2.118,7.8087,0;.8978,6.8412,0;.3221,2.3928,0;-6.0377,7.2092,0;
Duplicates	CHEMBL5192305_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192305_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192305_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192305_p7.sdf