CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110301 (11131)

Formula C₃₂H₃₃N₅O₃

MW 535.64

InChIKey PZHALDXTORCWTC-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.73

logP 5.019

PSA 94.64

MR 159.476

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.51459

PM7_Total_Energy_ev -6192.75512

PM7_Electronic_Energy_ev -66463.81917

PM7_Dipole_Debye 6.11718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.696

PM7_LUMO_Energy_ev -0.754

PM7_COSMO_Area_square_ang 488.2

PM7_COSMO_Volue_cubic_ang 668.56

PM7_Electron_Affinity_ev 0.754

PM7_Ionization_Energy_ev 8.696

PM7_Energy_Gap_ev 7.942

PM7_Global_Hardness_ev 3.971

PM7_Global_Softness_ev 0.2518257365902795

PM7_Chemical_Potential_ev -4.725

PM7_Electronigativity_ev 4.725

PM7_Back_Donation_Energy_ev -0.99275

PM7_Electrophilicity_ev 2.8110834802316798

OPENEYE_Name (2~{S})-~{N}2-[(1~{S})-2-[benzyl(methyl)amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]-~{N}1-(3-pyridyl)pyrrolidine-1,2-dicarboxamide

SMILES c1ccc(cc1)CN(C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C4CCCN4C(=O)Nc5cccnc5)C

Canonical_SMILES CN(C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)Nc1cccnc1)Cc1ccc2c(c1)cccc2)Cc1ccccc1

InChI 1/C32H33N5O3/c1-36(22-23-9-3-2-4-10-23)31(39)28(20-24-15-16-25-11-5-6-12-26(25)19-24)35-30(38)29-14-8-18-37(29)32(40)34-27-13-7-17-33-21-27/h2-7,9-13,15-17,19,21,28-29H,8,14,18,20,22H2,1H3,(H,34,40)(H,35,38)/f/h34-35H

InChI_3D 1S/C32H33N5O3/c1-36(22-23-9-3-2-4-10-23)31(39)28(20-24-15-16-25-11-5-6-12-26(25)19-24)35-30(38)29-14-8-18-37(29)32(40)34-27-13-7-17-33-21-27/h2-7,9-13,15-17,19,21,28-29H,8,14,18,20,22H2,1H3,(H,34,40)(H,35,38)/t28-,29-/m0/s1

AuxInfo 1/1/N:29,1,4,5,2,3,6,25,10,11,7,8,13,26,12,9,15,27,14,30,16,31,19,20,17,18,21,32,28,22,23,24,33,35,36,37,34,38,39,40/E:(3,4)(9,10)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;;s4;d5;d9;d6;;s6;;d7s9;d8s14s17;d10s11;s12d14;s13d16;;;;;s25;s25;s22s26;;s20;s19;s23s30;d15s16;s24s27s28;s21s24;s22s32;s23s29s31;d22;d23;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s31;s31;s32;s35;s36;/rC:11.3454,3.7179,0;10.0446,-3.3853,0;9.0439,-3.4855,0;10.937,2.805,0;10.7638,4.5314,0;-.8675,.4975,0;10.4535,-2.4722,0;8.4522,-2.6725,0;10.2818,-.7448,0;9.9368,2.7047,0;9.7636,4.431,0;9.6965,.072,0;;8.2808,-.9477,0;-.8675,1.5027,0;.8675,1.5027,0;9.8717,-1.6569,0;8.8711,-1.7583,0;9.3451,3.5172,0;8.6959,-.0295,0;.8675,.4975,0;5.8046,1.4212,0;6.944,2.4059,0;2.5995,.495,0;4.5468,-1.2145,0;5.0501,-.3487,0;3.5699,-1.0011,0;4.384,.3992,0;6.7711,4.1293,0;8.1119,.7823,0;8.3501,3.4173,0;7.528,1.5941,0;0,2.0104,0;3.4648,-.0063,0;1.7328,-.0038,0;6.7162,1.0101,0;7.3551,3.3175,0;5.7047,2.4162,0;5.949,2.306,0;2.601,1.495,0;11.8429,3.7678,0;10.3371,-3.7909,0;8.8396,-3.9418,0;11.2296,2.3996,0;10.97,4.9869,0;-1.3001,.2469,0;10.9511,-2.4226,0;7.9547,-2.7222,0;10.7793,-.6951,0;9.7327,2.2483,0;9.4728,4.8378,0;9.9022,.5277,0;0,-.5,0;7.7834,-.9988,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.0028,-1.4196,0;4.39,-1.6893,0;5.3864,.0214,0;5.4535,-.6441,0;3.5158,-1.4982,0;3.0699,-1.0003,0;4.1357,.8333,0;7.177,4.4213,0;6.4791,4.5352,0;6.3652,3.8373,0;8.5178,1.0743,0;7.706,.4903,0;8.4,2.9198,0;8.3001,3.9148,0;7.9339,1.8861,0;1.7321,-.5038,0;6.7661,.5126,0;

Duplicates CHEMBL110301

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110301.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110301.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110301.sdf

Formula	C₃₂H₃₃N₅O₃
MW	535.64
InChIKey	PZHALDXTORCWTC-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.73
logP	5.019
PSA	94.64
MR	159.476
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.51459
PM7_Total_Energy_ev	-6192.75512
PM7_Electronic_Energy_ev	-66463.81917
PM7_Dipole_Debye	6.11718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.696
PM7_LUMO_Energy_ev	-0.754
PM7_COSMO_Area_square_ang	488.2
PM7_COSMO_Volue_cubic_ang	668.56
PM7_Electron_Affinity_ev	0.754
PM7_Ionization_Energy_ev	8.696
PM7_Energy_Gap_ev	7.942
PM7_Global_Hardness_ev	3.971
PM7_Global_Softness_ev	0.2518257365902795
PM7_Chemical_Potential_ev	-4.725
PM7_Electronigativity_ev	4.725
PM7_Back_Donation_Energy_ev	-0.99275
PM7_Electrophilicity_ev	2.8110834802316798
OPENEYE_Name	(2~{S})-~{N}2-[(1~{S})-2-[benzyl(methyl)amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]-~{N}1-(3-pyridyl)pyrrolidine-1,2-dicarboxamide
SMILES	c1ccc(cc1)CN(C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C4CCCN4C(=O)Nc5cccnc5)C
Canonical_SMILES	CN(C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)Nc1cccnc1)Cc1ccc2c(c1)cccc2)Cc1ccccc1
InChI	1/C32H33N5O3/c1-36(22-23-9-3-2-4-10-23)31(39)28(20-24-15-16-25-11-5-6-12-26(25)19-24)35-30(38)29-14-8-18-37(29)32(40)34-27-13-7-17-33-21-27/h2-7,9-13,15-17,19,21,28-29H,8,14,18,20,22H2,1H3,(H,34,40)(H,35,38)/f/h34-35H
InChI_3D	1S/C32H33N5O3/c1-36(22-23-9-3-2-4-10-23)31(39)28(20-24-15-16-25-11-5-6-12-26(25)19-24)35-30(38)29-14-8-18-37(29)32(40)34-27-13-7-17-33-21-27/h2-7,9-13,15-17,19,21,28-29H,8,14,18,20,22H2,1H3,(H,34,40)(H,35,38)/t28-,29-/m0/s1
AuxInfo	1/1/N:29,1,4,5,2,3,6,25,10,11,7,8,13,26,12,9,15,27,14,30,16,31,19,20,17,18,21,32,28,22,23,24,33,35,36,37,34,38,39,40/E:(3,4)(9,10)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;;s4;d5;d9;d6;;s6;;d7s9;d8s14s17;d10s11;s12d14;s13d16;;;;;s25;s25;s22s26;;s20;s19;s23s30;d15s16;s24s27s28;s21s24;s22s32;s23s29s31;d22;d23;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s31;s31;s32;s35;s36;/rC:11.3454,3.7179,0;10.0446,-3.3853,0;9.0439,-3.4855,0;10.937,2.805,0;10.7638,4.5314,0;-.8675,.4975,0;10.4535,-2.4722,0;8.4522,-2.6725,0;10.2818,-.7448,0;9.9368,2.7047,0;9.7636,4.431,0;9.6965,.072,0;;8.2808,-.9477,0;-.8675,1.5027,0;.8675,1.5027,0;9.8717,-1.6569,0;8.8711,-1.7583,0;9.3451,3.5172,0;8.6959,-.0295,0;.8675,.4975,0;5.8046,1.4212,0;6.944,2.4059,0;2.5995,.495,0;4.5468,-1.2145,0;5.0501,-.3487,0;3.5699,-1.0011,0;4.384,.3992,0;6.7711,4.1293,0;8.1119,.7823,0;8.3501,3.4173,0;7.528,1.5941,0;0,2.0104,0;3.4648,-.0063,0;1.7328,-.0038,0;6.7162,1.0101,0;7.3551,3.3175,0;5.7047,2.4162,0;5.949,2.306,0;2.601,1.495,0;11.8429,3.7678,0;10.3371,-3.7909,0;8.8396,-3.9418,0;11.2296,2.3996,0;10.97,4.9869,0;-1.3001,.2469,0;10.9511,-2.4226,0;7.9547,-2.7222,0;10.7793,-.6951,0;9.7327,2.2483,0;9.4728,4.8378,0;9.9022,.5277,0;0,-.5,0;7.7834,-.9988,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.0028,-1.4196,0;4.39,-1.6893,0;5.3864,.0214,0;5.4535,-.6441,0;3.5158,-1.4982,0;3.0699,-1.0003,0;4.1357,.8333,0;7.177,4.4213,0;6.4791,4.5352,0;6.3652,3.8373,0;8.5178,1.0743,0;7.706,.4903,0;8.4,2.9198,0;8.3001,3.9148,0;7.9339,1.8861,0;1.7321,-.5038,0;6.7661,.5126,0;
Duplicates	CHEMBL110301
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110301.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110301.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110301.sdf