CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111196_p0 (12172)

Formula C₃₁H₃₇N₇O₂

MW 539.68

InChIKey PJXGWCNQGCILPB-BJNWTTHINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.87

logP 5.2184

PSA 129.89

MR 156.223

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.86761

PM7_Total_Energy_ev -6200.09822

PM7_Electronic_Energy_ev -68290.38426

PM7_Dipole_Debye 3.13095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.388

PM7_LUMO_Energy_ev -0.292

PM7_COSMO_Area_square_ang 503.42

PM7_COSMO_Volue_cubic_ang 690.89

PM7_Electron_Affinity_ev 0.292

PM7_Ionization_Energy_ev 9.388

PM7_Energy_Gap_ev 9.096

PM7_Global_Hardness_ev 4.548

PM7_Global_Softness_ev 0.2198768689533861

PM7_Chemical_Potential_ev -4.84

PM7_Electronigativity_ev 4.84

PM7_Back_Donation_Energy_ev -1.137

PM7_Electrophilicity_ev 2.575373790677221

OPENEYE_Name 4-amino-4-methyl-~{N}-[(1~{R})-1-[methyl-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]-3-phenyl-propyl]pentanamide

SMILES c1ccc(cc1)CCC(C(=O)N(C)Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)NC(=O)CCC(C)(C)N

Canonical_SMILES O=C(N[C@@H](C(=O)N(Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)C)CCc1ccccc1)CCC(N)(C)C

InChI 1/C31H37N7O2/c1-31(2,32)20-19-28(39)33-27(18-15-22-9-5-4-6-10-22)30(40)38(3)21-23-13-16-24(17-14-23)25-11-7-8-12-26(25)29-34-36-37-35-29/h4-14,16-17,27H,15,18-21,32H2,1-3H3,(H,33,39)(H,34,35,36,37)/f/h33,36H

InChI_3D 1S/C31H37N7O2/c1-31(2,32)20-19-28(39)33-27(18-15-22-9-5-4-6-10-22)30(40)38(3)21-23-13-16-24(17-14-23)25-11-7-8-12-26(25)29-34-36-37-35-29/h4-14,16-17,27H,15,18-21,32H2,1-3H3,(H,33,39)(H,34,35,36,37)/t27-/m1/s1

AuxInfo 1/1/N:22,23,24,1,4,5,2,3,10,11,6,7,12,13,25,8,9,28,27,29,26,17,18,14,15,16,30,20,19,21,31,36,37,32,33,34,35,38,39,40/E:(1,2)(5,6)(9,10)(13,14)(16,17)(34,35)(36,37)/F:22,23,24,1,4,5,2,3,10,11,6,7,12,13,25,8,9,28,27,29,26,17,18,14,15,16,30,20,19,21,31,36,37,33,32,35,34,38,39,40/E:(1,2)(5,6)(9,10)(13,14)(16,17)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;s8d9;d6s14;d7s15;d10s11;s12d13;s16;;;;;;s17;s18;s20;s25;s27;s21s28;s22s23s29;s19;d19;d32;s33s34;s31;s20s30;s21s24s26;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s35;s36;s36;s37;/rC:-4.4871,-10.8831,0;-3.5769,1.1605,0;-2.8359,1.8321,0;-5.1566,-10.1402,0;-3.5078,-10.6804,0;-3.3714,.1818,0;-1.8798,1.5219,0;-2.8025,-2.5062,0;-1.1045,-2.1498,0;-4.8435,-9.1849,0;-3.1948,-9.7252,0;-2.5959,-3.49,0;-.898,-3.1335,0;-2.0557,-1.8411,0;-2.4152,-.1284,0;-1.6646,.5401,0;-3.8611,-8.9726,0;-1.6426,-3.8086,0;;-4.6219,-6.4776,0;-1.9766,-6.4332,0;-7.7842,-6.4937,0;-8.423,-5.232,0;-.2815,-6.0774,0;-3.5497,-8.0223,0;-1.4372,-4.7873,0;-5.5722,-6.1662,0;-3.2382,-7.0721,0;-6.5225,-5.8548,0;-2.9268,-6.1218,0;-7.4728,-5.5434,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-7.1614,-4.5931,0;-3.8771,-5.8104,0;-1.2317,-5.7659,0;-4.4165,-7.4563,0;-1.7711,-7.4119,0;-4.6428,-11.3582,0;-4.0525,1.3148,0;-2.9408,2.321,0;-5.6457,-10.2436,0;-3.1747,-11.0533,0;-3.7433,-.1524,0;-1.5094,1.8577,0;-3.2774,-2.3498,0;-.7325,-1.8156,0;-5.1783,-8.8135,0;-2.7052,-9.6239,0;-2.9693,-3.8225,0;-.4224,-3.2878,0;-7.309,-6.6494,0;-8.2593,-6.338,0;-7.9399,-6.9688,0;-8.5787,-5.7072,0;-8.2673,-4.7569,0;-8.8982,-5.0763,0;-.4372,-6.5525,0;-.1258,-5.6022,0;.1937,-6.2331,0;-4.0248,-7.8666,0;-3.0745,-8.1781,0;-1.9265,-4.89,0;-.9479,-4.6846,0;-5.7279,-6.6414,0;-5.4165,-5.6911,0;-3.7134,-6.9164,0;-2.7631,-7.2278,0;-6.6782,-6.33,0;-6.3668,-5.3797,0;-2.7711,-5.6467,0;2.0955,.1538,0;-7.495,-4.2207,0;-6.672,-4.4904,0;-3.9798,-5.3211,0;

Duplicates CHEMBL111196_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111196_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111196_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111196_p0.sdf

Formula	C₃₁H₃₇N₇O₂
MW	539.68
InChIKey	PJXGWCNQGCILPB-BJNWTTHINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.87
logP	5.2184
PSA	129.89
MR	156.223
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.86761
PM7_Total_Energy_ev	-6200.09822
PM7_Electronic_Energy_ev	-68290.38426
PM7_Dipole_Debye	3.13095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.388
PM7_LUMO_Energy_ev	-0.292
PM7_COSMO_Area_square_ang	503.42
PM7_COSMO_Volue_cubic_ang	690.89
PM7_Electron_Affinity_ev	0.292
PM7_Ionization_Energy_ev	9.388
PM7_Energy_Gap_ev	9.096
PM7_Global_Hardness_ev	4.548
PM7_Global_Softness_ev	0.2198768689533861
PM7_Chemical_Potential_ev	-4.84
PM7_Electronigativity_ev	4.84
PM7_Back_Donation_Energy_ev	-1.137
PM7_Electrophilicity_ev	2.575373790677221
OPENEYE_Name	4-amino-4-methyl-~{N}-[(1~{R})-1-[methyl-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]-3-phenyl-propyl]pentanamide
SMILES	c1ccc(cc1)CCC(C(=O)N(C)Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)NC(=O)CCC(C)(C)N
Canonical_SMILES	O=C(N[C@@H](C(=O)N(Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)C)CCc1ccccc1)CCC(N)(C)C
InChI	1/C31H37N7O2/c1-31(2,32)20-19-28(39)33-27(18-15-22-9-5-4-6-10-22)30(40)38(3)21-23-13-16-24(17-14-23)25-11-7-8-12-26(25)29-34-36-37-35-29/h4-14,16-17,27H,15,18-21,32H2,1-3H3,(H,33,39)(H,34,35,36,37)/f/h33,36H
InChI_3D	1S/C31H37N7O2/c1-31(2,32)20-19-28(39)33-27(18-15-22-9-5-4-6-10-22)30(40)38(3)21-23-13-16-24(17-14-23)25-11-7-8-12-26(25)29-34-36-37-35-29/h4-14,16-17,27H,15,18-21,32H2,1-3H3,(H,33,39)(H,34,35,36,37)/t27-/m1/s1
AuxInfo	1/1/N:22,23,24,1,4,5,2,3,10,11,6,7,12,13,25,8,9,28,27,29,26,17,18,14,15,16,30,20,19,21,31,36,37,32,33,34,35,38,39,40/E:(1,2)(5,6)(9,10)(13,14)(16,17)(34,35)(36,37)/F:22,23,24,1,4,5,2,3,10,11,6,7,12,13,25,8,9,28,27,29,26,17,18,14,15,16,30,20,19,21,31,36,37,33,32,35,34,38,39,40/E:(1,2)(5,6)(9,10)(13,14)(16,17)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;s8d9;d6s14;d7s15;d10s11;s12d13;s16;;;;;;s17;s18;s20;s25;s27;s21s28;s22s23s29;s19;d19;d32;s33s34;s31;s20s30;s21s24s26;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s35;s36;s36;s37;/rC:-4.4871,-10.8831,0;-3.5769,1.1605,0;-2.8359,1.8321,0;-5.1566,-10.1402,0;-3.5078,-10.6804,0;-3.3714,.1818,0;-1.8798,1.5219,0;-2.8025,-2.5062,0;-1.1045,-2.1498,0;-4.8435,-9.1849,0;-3.1948,-9.7252,0;-2.5959,-3.49,0;-.898,-3.1335,0;-2.0557,-1.8411,0;-2.4152,-.1284,0;-1.6646,.5401,0;-3.8611,-8.9726,0;-1.6426,-3.8086,0;;-4.6219,-6.4776,0;-1.9766,-6.4332,0;-7.7842,-6.4937,0;-8.423,-5.232,0;-.2815,-6.0774,0;-3.5497,-8.0223,0;-1.4372,-4.7873,0;-5.5722,-6.1662,0;-3.2382,-7.0721,0;-6.5225,-5.8548,0;-2.9268,-6.1218,0;-7.4728,-5.5434,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-7.1614,-4.5931,0;-3.8771,-5.8104,0;-1.2317,-5.7659,0;-4.4165,-7.4563,0;-1.7711,-7.4119,0;-4.6428,-11.3582,0;-4.0525,1.3148,0;-2.9408,2.321,0;-5.6457,-10.2436,0;-3.1747,-11.0533,0;-3.7433,-.1524,0;-1.5094,1.8577,0;-3.2774,-2.3498,0;-.7325,-1.8156,0;-5.1783,-8.8135,0;-2.7052,-9.6239,0;-2.9693,-3.8225,0;-.4224,-3.2878,0;-7.309,-6.6494,0;-8.2593,-6.338,0;-7.9399,-6.9688,0;-8.5787,-5.7072,0;-8.2673,-4.7569,0;-8.8982,-5.0763,0;-.4372,-6.5525,0;-.1258,-5.6022,0;.1937,-6.2331,0;-4.0248,-7.8666,0;-3.0745,-8.1781,0;-1.9265,-4.89,0;-.9479,-4.6846,0;-5.7279,-6.6414,0;-5.4165,-5.6911,0;-3.7134,-6.9164,0;-2.7631,-7.2278,0;-6.6782,-6.33,0;-6.3668,-5.3797,0;-2.7711,-5.6467,0;2.0955,.1538,0;-7.495,-4.2207,0;-6.672,-4.4904,0;-3.9798,-5.3211,0;
Duplicates	CHEMBL111196_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111196_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111196_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111196_p0.sdf