CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100604 (633)

Formula C₃₀H₄₂N₄O₅

MW 538.69

InChIKey ZCGOYUREWVPOPX-HZWNYAAJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.73

logP 4.1987

PSA 122.81

MR 154.864

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.62162

PM7_Total_Energy_ev -6475.09711

PM7_Electronic_Energy_ev -68895.89306

PM7_Dipole_Debye 5.21599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.506

PM7_LUMO_Energy_ev -0.203

PM7_COSMO_Area_square_ang 532.95

PM7_COSMO_Volue_cubic_ang 694.56

PM7_Electron_Affinity_ev 0.203

PM7_Ionization_Energy_ev 8.506

PM7_Energy_Gap_ev 8.303

PM7_Global_Hardness_ev 4.1515

PM7_Global_Softness_ev 0.24087679152113695

PM7_Chemical_Potential_ev -4.3545

PM7_Electronigativity_ev 4.3545

PM7_Back_Donation_Energy_ev -1.037875

PM7_Electrophilicity_ev 2.2837131458508972

OPENEYE_Name (2~{S})-1-[2-[cyclohexylmethyl-[(2~{S})-2-[[2-(1~{H}-indol-3-yl)acetyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

SMILES c1ccc2c(c1)c(c[nH]2)CC(=O)NC(C(=O)N(CC(=O)N3CCCC3C(=O)O)CC4CCCCC4)CCCC

Canonical_SMILES CCCC[C@@H](C(=O)N(CC(=O)N1CCC[C@H]1C(=O)O)CC1CCCCC1)NC(=O)Cc1c[nH]c2c1cccc2

InChI 1/C30H42N4O5/c1-2-3-13-25(32-27(35)17-22-18-31-24-14-8-7-12-23(22)24)29(37)33(19-21-10-5-4-6-11-21)20-28(36)34-16-9-15-26(34)30(38)39/h7-8,12,14,18,21,25-26,31H,2-6,9-11,13,15-17,19-20H2,1H3,(H,32,35)(H,38,39)/f/h32,38H

InChI_3D 1S/C30H42N4O5/c1-2-3-13-25(32-27(35)17-22-18-31-24-14-8-7-12-23(22)24)29(37)33(19-21-10-5-4-6-11-21)20-28(36)34-16-9-15-26(34)30(38)39/h7-8,12,14,18,21,25-26,31H,2-6,9-11,13,15-17,19-20H2,1H3,(H,32,35)(H,38,39)/t25-,26-/m0/s1

AuxInfo 1/1/N:23,27,28,13,14,15,1,2,16,18,19,3,29,4,17,20,24,5,26,25,22,7,6,8,30,21,11,10,12,9,31,33,34,32,37,36,38,35,39/E:(5,6)(10,11)(38,39)/F:23,27,28,13,14,15,1,2,16,18,19,3,29,4,17,20,24,5,26,25,22,7,6,8,30,21,11,10,12,9,31,33,34,32,37,36,38,39,35/E:(5,6)(10,11)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;s13;s13;;s16;s14;s15;s16;s9s17;s18s19;;s7s11;s10;s22;s23;s27;s28;s12s29;s5s8;s10s20s21;s11s30;s12s25s26;d9;d10;d11;d12;s9;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s39;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;8.3363,-1.7065,0;5.577,-3.5816,0;3.3117,-2.2146,0;3.2605,-4.8599,0;4.3315,-9.5458,0;3.7151,-8.7583,0;5.3224,-9.4115,0;7.9586,-4.6024,0;8.1684,-3.6231,0;4.0935,-7.8271,0;5.7009,-8.4802,0;6.9637,-4.7027,0;7.303,-3.1189,0;5.0883,-7.6833,0;-.2106,-3.8847,0;3.0028,-1.2636,0;4.9078,-4.3247,0;4.5476,-6.0189,0;.0983,-4.8357,0;1.0494,-4.5268,0;2.0005,-4.2178,0;2.9515,-3.9088,0;2.6938,1.3169,0;6.5551,-3.7896,0;2.6426,-2.9578,0;4.2387,-5.0679,0;7.9326,-.7916,0;5.268,-2.6306,0;4.2899,-2.4226,0;2.5913,-5.603,0;9.3305,-1.8143,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.4845,-10.0218,0;3.8897,-9.7801,0;3.3805,-9.1299,0;3.2913,-8.4929,0;5.8112,-9.5169,0;5.303,-9.9111,0;8.4557,-4.6559,0;7.9569,-5.1024,0;8.3732,-3.167,0;8.6435,-3.7787,0;3.6044,-7.7231,0;4.11,-7.3273,0;6.0376,-8.1107,0;6.1238,-8.7469,0;7.0666,-5.192,0;6.4882,-4.8572,0;6.9323,-2.7833,0;5.5307,-7.4503,0;.2649,-3.7302,0;-.6862,-4.0392,0;-.3651,-3.4091,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.2794,-4.6593,0;4.5363,-3.9902,0;4.0721,-6.1734,0;5.0232,-5.8644,0;.2528,-5.3113,0;-.3772,-4.9902,0;1.2039,-5.0023,0;.8949,-4.0512,0;1.846,-3.7423,0;2.155,-4.6933,0;3.4271,-3.7543,0;2.8483,1.7924,0;2.1535,-2.8538,0;9.6257,-1.4108,0;

Duplicates CHEMBL100604

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100604.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100604.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100604.sdf

Formula	C₃₀H₄₂N₄O₅
MW	538.69
InChIKey	ZCGOYUREWVPOPX-HZWNYAAJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.73
logP	4.1987
PSA	122.81
MR	154.864
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.62162
PM7_Total_Energy_ev	-6475.09711
PM7_Electronic_Energy_ev	-68895.89306
PM7_Dipole_Debye	5.21599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.506
PM7_LUMO_Energy_ev	-0.203
PM7_COSMO_Area_square_ang	532.95
PM7_COSMO_Volue_cubic_ang	694.56
PM7_Electron_Affinity_ev	0.203
PM7_Ionization_Energy_ev	8.506
PM7_Energy_Gap_ev	8.303
PM7_Global_Hardness_ev	4.1515
PM7_Global_Softness_ev	0.24087679152113695
PM7_Chemical_Potential_ev	-4.3545
PM7_Electronigativity_ev	4.3545
PM7_Back_Donation_Energy_ev	-1.037875
PM7_Electrophilicity_ev	2.2837131458508972
OPENEYE_Name	(2~{S})-1-[2-[cyclohexylmethyl-[(2~{S})-2-[[2-(1~{H}-indol-3-yl)acetyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(=O)NC(C(=O)N(CC(=O)N3CCCC3C(=O)O)CC4CCCCC4)CCCC
Canonical_SMILES	CCCC[C@@H](C(=O)N(CC(=O)N1CCC[C@H]1C(=O)O)CC1CCCCC1)NC(=O)Cc1c[nH]c2c1cccc2
InChI	1/C30H42N4O5/c1-2-3-13-25(32-27(35)17-22-18-31-24-14-8-7-12-23(22)24)29(37)33(19-21-10-5-4-6-11-21)20-28(36)34-16-9-15-26(34)30(38)39/h7-8,12,14,18,21,25-26,31H,2-6,9-11,13,15-17,19-20H2,1H3,(H,32,35)(H,38,39)/f/h32,38H
InChI_3D	1S/C30H42N4O5/c1-2-3-13-25(32-27(35)17-22-18-31-24-14-8-7-12-23(22)24)29(37)33(19-21-10-5-4-6-11-21)20-28(36)34-16-9-15-26(34)30(38)39/h7-8,12,14,18,21,25-26,31H,2-6,9-11,13,15-17,19-20H2,1H3,(H,32,35)(H,38,39)/t25-,26-/m0/s1
AuxInfo	1/1/N:23,27,28,13,14,15,1,2,16,18,19,3,29,4,17,20,24,5,26,25,22,7,6,8,30,21,11,10,12,9,31,33,34,32,37,36,38,35,39/E:(5,6)(10,11)(38,39)/F:23,27,28,13,14,15,1,2,16,18,19,3,29,4,17,20,24,5,26,25,22,7,6,8,30,21,11,10,12,9,31,33,34,32,37,36,38,39,35/E:(5,6)(10,11)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;s13;s13;;s16;s14;s15;s16;s9s17;s18s19;;s7s11;s10;s22;s23;s27;s28;s12s29;s5s8;s10s20s21;s11s30;s12s25s26;d9;d10;d11;d12;s9;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s39;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;8.3363,-1.7065,0;5.577,-3.5816,0;3.3117,-2.2146,0;3.2605,-4.8599,0;4.3315,-9.5458,0;3.7151,-8.7583,0;5.3224,-9.4115,0;7.9586,-4.6024,0;8.1684,-3.6231,0;4.0935,-7.8271,0;5.7009,-8.4802,0;6.9637,-4.7027,0;7.303,-3.1189,0;5.0883,-7.6833,0;-.2106,-3.8847,0;3.0028,-1.2636,0;4.9078,-4.3247,0;4.5476,-6.0189,0;.0983,-4.8357,0;1.0494,-4.5268,0;2.0005,-4.2178,0;2.9515,-3.9088,0;2.6938,1.3169,0;6.5551,-3.7896,0;2.6426,-2.9578,0;4.2387,-5.0679,0;7.9326,-.7916,0;5.268,-2.6306,0;4.2899,-2.4226,0;2.5913,-5.603,0;9.3305,-1.8143,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.4845,-10.0218,0;3.8897,-9.7801,0;3.3805,-9.1299,0;3.2913,-8.4929,0;5.8112,-9.5169,0;5.303,-9.9111,0;8.4557,-4.6559,0;7.9569,-5.1024,0;8.3732,-3.167,0;8.6435,-3.7787,0;3.6044,-7.7231,0;4.11,-7.3273,0;6.0376,-8.1107,0;6.1238,-8.7469,0;7.0666,-5.192,0;6.4882,-4.8572,0;6.9323,-2.7833,0;5.5307,-7.4503,0;.2649,-3.7302,0;-.6862,-4.0392,0;-.3651,-3.4091,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.2794,-4.6593,0;4.5363,-3.9902,0;4.0721,-6.1734,0;5.0232,-5.8644,0;.2528,-5.3113,0;-.3772,-4.9902,0;1.2039,-5.0023,0;.8949,-4.0512,0;1.846,-3.7423,0;2.155,-4.6933,0;3.4271,-3.7543,0;2.8483,1.7924,0;2.1535,-2.8538,0;9.6257,-1.4108,0;
Duplicates	CHEMBL100604
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100604.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100604.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100604.sdf