CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188511_p0 (2530497)

Formula C₃₀H₃₇N₇O₄

MW 559.67

InChIKey DSLHYNVYCNVGHX-ZQAMJFCVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 11

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 1.2

logP 4.0963

PSA 187.99

MR 156.719

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.86589

PM7_Total_Energy_ev -6670.36732

PM7_Electronic_Energy_ev -74405.2323

PM7_Dipole_Debye 4.47098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.556

PM7_LUMO_Energy_ev -0.336

PM7_COSMO_Area_square_ang 501.21

PM7_COSMO_Volue_cubic_ang 689.61

PM7_Electron_Affinity_ev 0.336

PM7_Ionization_Energy_ev 8.556

PM7_Energy_Gap_ev 8.22

PM7_Global_Hardness_ev 4.11

PM7_Global_Softness_ev 0.24330900243309003

PM7_Chemical_Potential_ev -4.446

PM7_Electronigativity_ev 4.446

PM7_Back_Donation_Energy_ev -1.0275

PM7_Electrophilicity_ev 2.404734306569343

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

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

Canonical_SMILES NCCCC[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)/f/h35-37H,32H2

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)/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:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;10.9878,-4.8199,0;0,1.0058,0;11.8016,-4.2287,0;.868,-.4978,0;10.0749,-4.4101,0;.868,1.5138,0;11.7024,-3.2279,0;3.2858,.5023,0;9.4631,-1.8662,0;1.736,-.0012,0;9.9666,-3.416,0;2.6938,-.3125,0;9.1518,-2.824,0;1.736,1.0058,0;10.7813,-2.8242,0;6.8895,-5.1362,0;3.8524,-3.879,0;6.9407,-2.4909,0;4.7025,-1.6408,0;7.1984,-6.0872,0;3.2345,-1.9769,0;8.2007,-3.133,0;6.2957,-.0718,0;5.9867,.8792,0;6.6046,-1.0229,0;5.6777,1.8303,0;3.5435,-2.9279,0;7.2497,-3.442,0;5.6536,-1.3319,0;2.6938,1.3169,0;10.4701,-1.8664,0;3.1833,-4.6221,0;5.3688,2.7814,0;7.5586,-4.393,0;4.4945,-2.619,0;5.9625,-2.2829,0;5.9113,-4.9282,0;4.8306,-4.087,0;7.6098,-1.7478,0;3.9594,-.9717,0;-.4327,-.2506,0;11.0393,-5.3172,0;-.4337,1.2545,0;12.2577,-4.4335,0;.8677,-.9978,0;9.6705,-4.7042,0;.868,2.0138,0;12.107,-2.9341,0;3.7858,.5023,0;9.1693,-1.4616,0;6.7229,-6.2417,0;7.674,-5.9327,0;7.3529,-6.5628,0;2.759,-2.1314,0;3.71,-1.8224,0;8.3552,-3.6085,0;8.0462,-2.6575,0;5.8201,-.2263,0;6.7712,.0827,0;6.4622,1.0337,0;5.5112,.7248,0;6.7591,-1.4984,0;7.0802,-.8684,0;6.1533,1.9848,0;5.2022,1.6758,0;3.0679,-3.0824,0;6.7741,-3.5965,0;5.4991,-.8563,0;2.8483,1.7924,0;10.764,-1.4619,0;3.3378,-5.0977,0;2.6942,-4.5182,0;5.7033,3.1529,0;4.8797,2.8854,0;8.0477,-4.497,0;4.8661,-2.9536,0;5.628,-2.6545,0;

Duplicates CHEMBL5188511_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188511_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188511_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188511_p0.sdf

Formula	C₃₀H₃₇N₇O₄
MW	559.67
InChIKey	DSLHYNVYCNVGHX-ZQAMJFCVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	11
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	1.2
logP	4.0963
PSA	187.99
MR	156.719
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.86589
PM7_Total_Energy_ev	-6670.36732
PM7_Electronic_Energy_ev	-74405.2323
PM7_Dipole_Debye	4.47098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.556
PM7_LUMO_Energy_ev	-0.336
PM7_COSMO_Area_square_ang	501.21
PM7_COSMO_Volue_cubic_ang	689.61
PM7_Electron_Affinity_ev	0.336
PM7_Ionization_Energy_ev	8.556
PM7_Energy_Gap_ev	8.22
PM7_Global_Hardness_ev	4.11
PM7_Global_Softness_ev	0.24330900243309003
PM7_Chemical_Potential_ev	-4.446
PM7_Electronigativity_ev	4.446
PM7_Back_Donation_Energy_ev	-1.0275
PM7_Electrophilicity_ev	2.404734306569343
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-acetamido-3-(1~{H}-indol-3-yl)propanoyl]amino]-6-amino-~{N}-[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]hexanamide
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)N)NC(=O)C(CCCCN)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C
Canonical_SMILES	NCCCC[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)/f/h35-37H,32H2
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)/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:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;10.9878,-4.8199,0;0,1.0058,0;11.8016,-4.2287,0;.868,-.4978,0;10.0749,-4.4101,0;.868,1.5138,0;11.7024,-3.2279,0;3.2858,.5023,0;9.4631,-1.8662,0;1.736,-.0012,0;9.9666,-3.416,0;2.6938,-.3125,0;9.1518,-2.824,0;1.736,1.0058,0;10.7813,-2.8242,0;6.8895,-5.1362,0;3.8524,-3.879,0;6.9407,-2.4909,0;4.7025,-1.6408,0;7.1984,-6.0872,0;3.2345,-1.9769,0;8.2007,-3.133,0;6.2957,-.0718,0;5.9867,.8792,0;6.6046,-1.0229,0;5.6777,1.8303,0;3.5435,-2.9279,0;7.2497,-3.442,0;5.6536,-1.3319,0;2.6938,1.3169,0;10.4701,-1.8664,0;3.1833,-4.6221,0;5.3688,2.7814,0;7.5586,-4.393,0;4.4945,-2.619,0;5.9625,-2.2829,0;5.9113,-4.9282,0;4.8306,-4.087,0;7.6098,-1.7478,0;3.9594,-.9717,0;-.4327,-.2506,0;11.0393,-5.3172,0;-.4337,1.2545,0;12.2577,-4.4335,0;.8677,-.9978,0;9.6705,-4.7042,0;.868,2.0138,0;12.107,-2.9341,0;3.7858,.5023,0;9.1693,-1.4616,0;6.7229,-6.2417,0;7.674,-5.9327,0;7.3529,-6.5628,0;2.759,-2.1314,0;3.71,-1.8224,0;8.3552,-3.6085,0;8.0462,-2.6575,0;5.8201,-.2263,0;6.7712,.0827,0;6.4622,1.0337,0;5.5112,.7248,0;6.7591,-1.4984,0;7.0802,-.8684,0;6.1533,1.9848,0;5.2022,1.6758,0;3.0679,-3.0824,0;6.7741,-3.5965,0;5.4991,-.8563,0;2.8483,1.7924,0;10.764,-1.4619,0;3.3378,-5.0977,0;2.6942,-4.5182,0;5.7033,3.1529,0;4.8797,2.8854,0;8.0477,-4.497,0;4.8661,-2.9536,0;5.628,-2.6545,0;
Duplicates	CHEMBL5188511_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188511_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188511_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188511_p0.sdf