CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192050_m2_s0_p0 (2534407)

Formula C₃₁H₄₂N₄O₈

MW 598.69

InChIKey LMCRLDUHWXVGSG-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 87

Rotat_Bonds 20

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.78

logP 3.6479

PSA 183.51

MR 160.823

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -326.20895

PM7_Total_Energy_ev -7483.07181

PM7_Electronic_Energy_ev -85162.84125

PM7_Dipole_Debye 3.7714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.583

PM7_LUMO_Energy_ev -0.316

PM7_COSMO_Area_square_ang 511.67

PM7_COSMO_Volue_cubic_ang 753.32

PM7_Electron_Affinity_ev 0.316

PM7_Ionization_Energy_ev 9.583

PM7_Energy_Gap_ev 9.267

PM7_Global_Hardness_ev 4.6335

PM7_Global_Softness_ev 0.21581957483543757

PM7_Chemical_Potential_ev -4.9495

PM7_Electronigativity_ev 4.9495

PM7_Back_Donation_Energy_ev -1.158375

PM7_Electrophilicity_ev 2.6435254397323837

OPENEYE_Name [(1~{S})-1-[3-[[(2~{S})-2,6-diaminohexanoyl]amino]propanoyloxy]ethyl] 4-(2-hydroxy-2,2-diphenyl-acetyl)oxypiperidine-1-carboxylate

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CCN(CC3)C(=O)OC(C)OC(=O)CCNC(=O)C(CCCCN)N)O

Canonical_SMILES NCCCC[C@@H](C(=O)NCCC(=O)O[C@@H](OC(=O)N1CC[C@H](CC1)OC(=O)C(c1ccccc1)(c1ccccc1)O)C)N

InChI 1/C31H42N4O8/c1-22(41-27(36)15-19-34-28(37)26(33)14-8-9-18-32)42-30(39)35-20-16-25(17-21-35)43-29(38)31(40,23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-7,10-13,22,25-26,40H,8-9,14-21,32-33H2,1H3,(H,34,37)/f/h34H

InChI_3D 1S/C31H42N4O8/c1-22(41-27(36)15-19-34-28(37)26(33)14-8-9-18-32)42-30(39)35-20-16-25(17-21-35)43-29(38)31(40,23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-7,10-13,22,25-26,40H,8-9,14-21,32-33H2,1H3,(H,34,37)/t22-,26-/m0/s1

AuxInfo 1/1/N:22,1,2,3,4,5,6,24,25,7,8,9,10,26,23,17,18,28,27,19,20,30,11,12,21,29,14,13,15,16,31,33,34,35,32,37,36,38,39,40,42,43,41/E:(2,3)(4,5,6,7)(10,11,12,13)(16,17)(20,21)(23,24)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s17;s18;s17s18;;s14;;s24;s24;s23;s25;s13s26;s22;s11s12s15;s16s19s20;s28;s29;s13s27;d13;d14;d15;d16;s31;s15s21;s14s30;s16s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s33;s33;s34;s34;s35;s40;/rC:4.3057,-.6333,0;-1.4603,-5.462,0;3.3673,-.2877,0;4.4812,-1.6178,0;-.5219,-5.8077,0;-1.6358,-4.4775,0;2.5966,-.9331,0;3.7106,-2.2632,0;.2488,-5.1623,0;-.8652,-3.8322,0;2.7644,-1.9241,0;.081,-4.1713,0;-2.5981,9.5104,0;-1.7321,6.0104,0;.7807,-2.281,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.866,4.5104,0;-1.7321,7.0104,0;-2.5981,12.5104,0;-2.5981,13.5104,0;-2.5981,11.5104,0;-1.7321,8.0104,0;-2.5981,14.5104,0;-2.5981,10.5104,0;-.866,4.5104,0;1.4227,-3.0477,0;0,2.0104,0;-2.5981,15.5104,0;-3.5981,10.5104,0;-1.7321,9.0104,0;-3.4641,9.0104,0;-2.5981,5.5104,0;-.2043,-2.4537,0;.866,3.5104,0;2.0647,-3.8144,0;1.1236,-1.3417,0;-.866,5.5104,0;-.866,3.5104,0;4.689,-.3123,0;-1.8436,-5.7831,0;3.2816,.2049,0;4.9512,-1.7886,0;-.4362,-6.3003,0;-2.1058,-4.3068,0;2.1275,-.7602,0;3.7984,-2.7555,0;.7179,-5.3352,0;-.953,-3.3399,0;-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;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;-2.2321,7.0104,0;-1.2321,7.0104,0;-2.0981,12.5104,0;-3.0981,12.5104,0;-3.0981,13.5104,0;-2.0981,13.5104,0;-2.0981,11.5104,0;-3.0981,11.5104,0;-2.2321,8.0104,0;-1.2321,8.0104,0;-3.0981,14.5104,0;-2.0981,14.5104,0;-2.0981,10.5104,0;-.366,4.5104,0;-3.0311,15.7604,0;-2.1651,15.7604,0;-3.8481,10.0774,0;-3.8481,10.9434,0;-1.299,9.2604,0;1.8933,-4.284,0;

Duplicates CHEMBL5192050_m2_s0_p0;CHEMBL5222450_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192050_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192050_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192050_m2_s0_p0.sdf

Formula	C₃₁H₄₂N₄O₈
MW	598.69
InChIKey	LMCRLDUHWXVGSG-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	87
Rotat_Bonds	20
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.78
logP	3.6479
PSA	183.51
MR	160.823
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-326.20895
PM7_Total_Energy_ev	-7483.07181
PM7_Electronic_Energy_ev	-85162.84125
PM7_Dipole_Debye	3.7714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.583
PM7_LUMO_Energy_ev	-0.316
PM7_COSMO_Area_square_ang	511.67
PM7_COSMO_Volue_cubic_ang	753.32
PM7_Electron_Affinity_ev	0.316
PM7_Ionization_Energy_ev	9.583
PM7_Energy_Gap_ev	9.267
PM7_Global_Hardness_ev	4.6335
PM7_Global_Softness_ev	0.21581957483543757
PM7_Chemical_Potential_ev	-4.9495
PM7_Electronigativity_ev	4.9495
PM7_Back_Donation_Energy_ev	-1.158375
PM7_Electrophilicity_ev	2.6435254397323837
OPENEYE_Name	[(1~{S})-1-[3-[[(2~{S})-2,6-diaminohexanoyl]amino]propanoyloxy]ethyl] 4-(2-hydroxy-2,2-diphenyl-acetyl)oxypiperidine-1-carboxylate
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CCN(CC3)C(=O)OC(C)OC(=O)CCNC(=O)C(CCCCN)N)O
Canonical_SMILES	NCCCC[C@@H](C(=O)NCCC(=O)O[C@@H](OC(=O)N1CC[C@H](CC1)OC(=O)C(c1ccccc1)(c1ccccc1)O)C)N
InChI	1/C31H42N4O8/c1-22(41-27(36)15-19-34-28(37)26(33)14-8-9-18-32)42-30(39)35-20-16-25(17-21-35)43-29(38)31(40,23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-7,10-13,22,25-26,40H,8-9,14-21,32-33H2,1H3,(H,34,37)/f/h34H
InChI_3D	1S/C31H42N4O8/c1-22(41-27(36)15-19-34-28(37)26(33)14-8-9-18-32)42-30(39)35-20-16-25(17-21-35)43-29(38)31(40,23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-7,10-13,22,25-26,40H,8-9,14-21,32-33H2,1H3,(H,34,37)/t22-,26-/m0/s1
AuxInfo	1/1/N:22,1,2,3,4,5,6,24,25,7,8,9,10,26,23,17,18,28,27,19,20,30,11,12,21,29,14,13,15,16,31,33,34,35,32,37,36,38,39,40,42,43,41/E:(2,3)(4,5,6,7)(10,11,12,13)(16,17)(20,21)(23,24)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s17;s18;s17s18;;s14;;s24;s24;s23;s25;s13s26;s22;s11s12s15;s16s19s20;s28;s29;s13s27;d13;d14;d15;d16;s31;s15s21;s14s30;s16s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s33;s33;s34;s34;s35;s40;/rC:4.3057,-.6333,0;-1.4603,-5.462,0;3.3673,-.2877,0;4.4812,-1.6178,0;-.5219,-5.8077,0;-1.6358,-4.4775,0;2.5966,-.9331,0;3.7106,-2.2632,0;.2488,-5.1623,0;-.8652,-3.8322,0;2.7644,-1.9241,0;.081,-4.1713,0;-2.5981,9.5104,0;-1.7321,6.0104,0;.7807,-2.281,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.866,4.5104,0;-1.7321,7.0104,0;-2.5981,12.5104,0;-2.5981,13.5104,0;-2.5981,11.5104,0;-1.7321,8.0104,0;-2.5981,14.5104,0;-2.5981,10.5104,0;-.866,4.5104,0;1.4227,-3.0477,0;0,2.0104,0;-2.5981,15.5104,0;-3.5981,10.5104,0;-1.7321,9.0104,0;-3.4641,9.0104,0;-2.5981,5.5104,0;-.2043,-2.4537,0;.866,3.5104,0;2.0647,-3.8144,0;1.1236,-1.3417,0;-.866,5.5104,0;-.866,3.5104,0;4.689,-.3123,0;-1.8436,-5.7831,0;3.2816,.2049,0;4.9512,-1.7886,0;-.4362,-6.3003,0;-2.1058,-4.3068,0;2.1275,-.7602,0;3.7984,-2.7555,0;.7179,-5.3352,0;-.953,-3.3399,0;-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;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;-2.2321,7.0104,0;-1.2321,7.0104,0;-2.0981,12.5104,0;-3.0981,12.5104,0;-3.0981,13.5104,0;-2.0981,13.5104,0;-2.0981,11.5104,0;-3.0981,11.5104,0;-2.2321,8.0104,0;-1.2321,8.0104,0;-3.0981,14.5104,0;-2.0981,14.5104,0;-2.0981,10.5104,0;-.366,4.5104,0;-3.0311,15.7604,0;-2.1651,15.7604,0;-3.8481,10.0774,0;-3.8481,10.9434,0;-1.299,9.2604,0;1.8933,-4.284,0;
Duplicates	CHEMBL5192050_m2_s0_p0;CHEMBL5222450_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192050_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192050_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192050_m2_s0_p0.sdf