CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188511_p7 (2530498)

Formula C₃₀H₃₈N₇O₄

MW 560.67

InChIKey DSLHYNVYCNVGHX-YWSOHADDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 11

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 1.2

logP 2.6792

PSA 189.61

MR 157.977

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.10562

PM7_Total_Energy_ev -6677.93427

PM7_Electronic_Energy_ev -74370.70285

PM7_Dipole_Debye 17.42644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.121

PM7_LUMO_Energy_ev -2.329

PM7_COSMO_Area_square_ang 502.68

PM7_COSMO_Volue_cubic_ang 699.51

PM7_Electron_Affinity_ev 2.329

PM7_Ionization_Energy_ev 10.121

PM7_Energy_Gap_ev 7.792

PM7_Global_Hardness_ev 3.896

PM7_Global_Softness_ev 0.25667351129363447

PM7_Chemical_Potential_ev -6.225

PM7_Electronigativity_ev 6.225

PM7_Back_Donation_Energy_ev -0.974

PM7_Electrophilicity_ev 4.973129491786447

OPENEYE_Name [(5~{S})-5-[[(2~{S})-2-acetamido-3-(1~{H}-indol-3-yl)propanoyl]amino]-6-[[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-6-oxo-hexyl]ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)N)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)C

InChI 1/C30H37N7O4/c1-18(38)35-27(15-20-17-34-24-11-5-3-9-22(20)24)30(41)36-25(12-6-7-13-31)29(40)37-26(28(32)39)14-19-16-33-23-10-4-2-8-21(19)23/h2-5,8-11,16-17,25-27,33-34H,6-7,12-15,31H2,1H3,(H2,32,39)(H,35,38)(H,36,41)(H,37,40)/p+1/fC30H38N7O4/h31,35-37H,32H2/q+1

InChI_3D 1S/C30H37N7O4/c1-18(38)35-27(15-20-17-34-24-11-5-3-9-22(20)24)30(41)36-25(12-6-7-13-31)29(40)37-26(28(32)39)14-19-16-33-23-10-4-2-8-21(19)23/h2-5,8-11,16-17,25-27,33-34H,6-7,12-15,31H2,1H3,(H2,32,39)(H,35,38)(H,36,41)(H,37,40)/p+1/t25-,26-,27-/m0/s1

AuxInfo 1/1/N:21,1,2,3,4,24,25,5,6,7,8,26,27,22,23,9,10,17,13,14,11,12,15,16,30,28,29,18,20,19,34,33,31,32,35,37,36,38,39,41,40/F:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;;;;;s17;s13;s14;;s24;s24;s25;s18s22;s19s23;s20s26;s9s15;s10s16;s18;s27;s17s29;s20s28;s19s30;d17;d18;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s33;s34;s34;s35;s36;s37;s34;/rC:;.0043,-10.9074,0;0,1.0058,0;.5954,-11.7212,0;.868,-.4978,0;.414,-9.9945,0;.868,1.5138,0;1.5962,-11.6221,0;3.2858,.5023,0;2.9579,-9.3827,0;1.736,-.0012,0;1.4081,-9.8862,0;2.6938,-.3125,0;2.0001,-9.0714,0;1.736,1.0058,0;1.9999,-10.7009,0;2.8446,-6.8162,0;4.2628,-1.9057,0;.8414,-5.5049,0;2.1527,-3.5018,0;3.7957,-6.5072,0;3.0028,-1.2636,0;1.4594,-7.407,0;-.7005,-4.4287,0;-1.6516,-4.7376,0;.2506,-4.1197,0;-2.6026,-5.0466,0;3.3117,-2.2146,0;1.1504,-6.456,0;1.2016,-3.8107,0;2.6938,1.3169,0;2.9577,-10.3897,0;5.0059,-2.5748,0;-3.5537,-5.3556,0;2.1015,-6.147,0;2.3607,-2.5236,0;1.5106,-4.7618,0;2.6366,-7.7943,0;4.4708,-.9275,0;-.1367,-5.2969,0;2.8958,-4.1709,0;-.4327,-.2506,0;-.4931,-10.9589,0;-.4337,1.2545,0;.3906,-12.1773,0;.8677,-.9978,0;.1199,-9.5902,0;.868,2.0138,0;1.8901,-12.0266,0;3.7858,.5023,0;3.3625,-9.0889,0;3.9502,-6.9827,0;3.6412,-6.0317,0;4.2712,-6.3527,0;2.5272,-1.4181,0;3.4783,-1.1091,0;.9838,-7.5615,0;1.9349,-7.2526,0;-.855,-3.9531,0;-.546,-4.9042,0;-1.8061,-4.2621,0;-1.4971,-5.2132,0;.0961,-3.6442,0;.4051,-4.5952,0;-2.7571,-4.5711,0;-2.4482,-5.5221,0;3.4662,-2.6902,0;.6749,-6.6105,0;1.0472,-3.3352,0;2.8483,1.7924,0;3.3622,-10.6837,0;5.4815,-2.4204,0;4.9019,-3.0639,0;-3.7082,-4.88,0;-3.3992,-5.8311,0;2.2055,-5.6579,0;1.9891,-2.189,0;1.9997,-4.8658,0;-4.0293,-5.5101,0;

Duplicates CHEMBL5188511_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188511_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188511_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188511_p7.sdf

Formula	C₃₀H₃₈N₇O₄
MW	560.67
InChIKey	DSLHYNVYCNVGHX-YWSOHADDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	11
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	1.2
logP	2.6792
PSA	189.61
MR	157.977
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.10562
PM7_Total_Energy_ev	-6677.93427
PM7_Electronic_Energy_ev	-74370.70285
PM7_Dipole_Debye	17.42644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.121
PM7_LUMO_Energy_ev	-2.329
PM7_COSMO_Area_square_ang	502.68
PM7_COSMO_Volue_cubic_ang	699.51
PM7_Electron_Affinity_ev	2.329
PM7_Ionization_Energy_ev	10.121
PM7_Energy_Gap_ev	7.792
PM7_Global_Hardness_ev	3.896
PM7_Global_Softness_ev	0.25667351129363447
PM7_Chemical_Potential_ev	-6.225
PM7_Electronigativity_ev	6.225
PM7_Back_Donation_Energy_ev	-0.974
PM7_Electrophilicity_ev	4.973129491786447
OPENEYE_Name	[(5~{S})-5-[[(2~{S})-2-acetamido-3-(1~{H}-indol-3-yl)propanoyl]amino]-6-[[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-6-oxo-hexyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)N)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)C
InChI	1/C30H37N7O4/c1-18(38)35-27(15-20-17-34-24-11-5-3-9-22(20)24)30(41)36-25(12-6-7-13-31)29(40)37-26(28(32)39)14-19-16-33-23-10-4-2-8-21(19)23/h2-5,8-11,16-17,25-27,33-34H,6-7,12-15,31H2,1H3,(H2,32,39)(H,35,38)(H,36,41)(H,37,40)/p+1/fC30H38N7O4/h31,35-37H,32H2/q+1
InChI_3D	1S/C30H37N7O4/c1-18(38)35-27(15-20-17-34-24-11-5-3-9-22(20)24)30(41)36-25(12-6-7-13-31)29(40)37-26(28(32)39)14-19-16-33-23-10-4-2-8-21(19)23/h2-5,8-11,16-17,25-27,33-34H,6-7,12-15,31H2,1H3,(H2,32,39)(H,35,38)(H,36,41)(H,37,40)/p+1/t25-,26-,27-/m0/s1
AuxInfo	1/1/N:21,1,2,3,4,24,25,5,6,7,8,26,27,22,23,9,10,17,13,14,11,12,15,16,30,28,29,18,20,19,34,33,31,32,35,37,36,38,39,41,40/F:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;;;;;s17;s13;s14;;s24;s24;s25;s18s22;s19s23;s20s26;s9s15;s10s16;s18;s27;s17s29;s20s28;s19s30;d17;d18;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s33;s34;s34;s35;s36;s37;s34;/rC:;.0043,-10.9074,0;0,1.0058,0;.5954,-11.7212,0;.868,-.4978,0;.414,-9.9945,0;.868,1.5138,0;1.5962,-11.6221,0;3.2858,.5023,0;2.9579,-9.3827,0;1.736,-.0012,0;1.4081,-9.8862,0;2.6938,-.3125,0;2.0001,-9.0714,0;1.736,1.0058,0;1.9999,-10.7009,0;2.8446,-6.8162,0;4.2628,-1.9057,0;.8414,-5.5049,0;2.1527,-3.5018,0;3.7957,-6.5072,0;3.0028,-1.2636,0;1.4594,-7.407,0;-.7005,-4.4287,0;-1.6516,-4.7376,0;.2506,-4.1197,0;-2.6026,-5.0466,0;3.3117,-2.2146,0;1.1504,-6.456,0;1.2016,-3.8107,0;2.6938,1.3169,0;2.9577,-10.3897,0;5.0059,-2.5748,0;-3.5537,-5.3556,0;2.1015,-6.147,0;2.3607,-2.5236,0;1.5106,-4.7618,0;2.6366,-7.7943,0;4.4708,-.9275,0;-.1367,-5.2969,0;2.8958,-4.1709,0;-.4327,-.2506,0;-.4931,-10.9589,0;-.4337,1.2545,0;.3906,-12.1773,0;.8677,-.9978,0;.1199,-9.5902,0;.868,2.0138,0;1.8901,-12.0266,0;3.7858,.5023,0;3.3625,-9.0889,0;3.9502,-6.9827,0;3.6412,-6.0317,0;4.2712,-6.3527,0;2.5272,-1.4181,0;3.4783,-1.1091,0;.9838,-7.5615,0;1.9349,-7.2526,0;-.855,-3.9531,0;-.546,-4.9042,0;-1.8061,-4.2621,0;-1.4971,-5.2132,0;.0961,-3.6442,0;.4051,-4.5952,0;-2.7571,-4.5711,0;-2.4482,-5.5221,0;3.4662,-2.6902,0;.6749,-6.6105,0;1.0472,-3.3352,0;2.8483,1.7924,0;3.3622,-10.6837,0;5.4815,-2.4204,0;4.9019,-3.0639,0;-3.7082,-4.88,0;-3.3992,-5.8311,0;2.2055,-5.6579,0;1.9891,-2.189,0;1.9997,-4.8658,0;-4.0293,-5.5101,0;
Duplicates	CHEMBL5188511_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188511_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188511_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188511_p7.sdf