CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100151_s0_p0 (164)

Formula C₂₂H₂₄N₆O₄

MW 436.47

InChIKey OSFFDUZCJDKYFG-IWQCRFQZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.4

logP 1.4311

PSA 136.02

MR 128.101

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.30959

PM7_Total_Energy_ev -5324.34624

PM7_Electronic_Energy_ev -47355.71745

PM7_Dipole_Debye 10.17602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 417.11

PM7_COSMO_Volue_cubic_ang 504.2

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 8.195

PM7_Global_Hardness_ev 4.0975

PM7_Global_Softness_ev 0.24405125076266015

PM7_Chemical_Potential_ev -4.6075

PM7_Electronigativity_ev 4.6075

PM7_Back_Donation_Energy_ev -1.024375

PM7_Electrophilicity_ev 2.5904888651616838

OPENEYE_Name (3~{S})-3-[[(3~{R})-1-[3-(4,5-dihydro-1~{H}-imidazol-2-ylamino)phenyl]-5-oxo-pyrrolidine-3-carbonyl]amino]-3-(3-pyridyl)propanoic acid

SMILES c1cc(cc(c1)NC2=NCCN2)N3C(=O)CC(C3)C(=O)NC(c4cccnc4)CC(=O)O

Canonical_SMILES OC(=O)C[C@@H](c1cccnc1)NC(=O)[C@@H]1CC(=O)N(C1)c1cccc(c1)NC1=NCCN1

InChI 1/C22H24N6O4/c29-19-9-15(21(32)27-18(11-20(30)31)14-3-2-6-23-12-14)13-28(19)17-5-1-4-16(10-17)26-22-24-7-8-25-22/h1-6,10,12,15,18H,7-9,11,13H2,(H,27,32)(H,30,31)(H2,24,25,26)/f/h24,26-27,30H

InChI_3D 1S/C22H24N6O4/c29-19-9-15(21(32)27-18(11-20(30)31)14-3-2-6-23-12-14)13-28(19)17-5-1-4-16(10-17)26-22-24-7-8-25-22/h1-6,10,12,15,18H,7-9,11,13H2,(H,27,32)(H,30,31)(H2,24,25,26)/t15-,18+/m1/s1

AuxInfo 1/1/N:1,2,3,5,4,7,17,18,16,6,21,8,19,9,20,11,10,22,12,15,14,13,23,24,25,27,28,26,29,31,32,30/E:(7,8)(24,25)(30,31)/F:1,2,3,5,4,7,18,17,16,6,21,8,19,9,20,11,10,22,12,15,14,13,23,25,24,27,28,26,29,32,31,30/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;;s3d8;s4d6;d5s6;;;;;s12;;s17;;s14s16s19;s15;s9s21;d7s8;d13s17;s13s18;s10s12s19;s11s13;s14s22;d12;d14;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s25;s27;s28;s32;/rC:4.8183,-7.0275,0;-.8675,.4975,0;;5.1216,-6.0746,0;3.8357,-7.2396,0;3.4697,-5.5436,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.4522,-5.3316,0;3.1564,-6.4987,0;5.71,-4.0674,0;1.8729,-7.6617,0;3.2456,-1.881,0;3.3843,1.3509,0;5.7124,-3.0675,0;1.8784,-9.2835,0;.9268,-8.9762,0;4.1694,-3.5671,0;4.7599,-2.7581,0;2.883,.4856,0;2.3818,-.3797,0;0,2.0104,0;2.4634,-8.4708,0;.9189,-7.976,0;4.7597,-4.38,0;2.1789,-6.7097,0;3.2471,-.881,0;6.5193,-4.6547,0;2.3789,-2.3797,0;4.3843,1.3495,0;2.8855,2.2177,0;5.1546,-7.3975,0;-1.3001,.2469,0;0,-.5,0;5.6103,-5.9691,0;3.6841,-7.716,0;3.135,-5.1721,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8167,-2.5785,0;6.2096,-3.1205,0;2.3123,-9.532,0;1.6763,-9.7409,0;.8247,-9.4657,0;.4292,-8.9269,0;3.7975,-3.9013,0;3.7983,-3.232,0;4.9636,-2.3015,0;3.3157,.235,0;2.4504,.7362,0;2.1311,-.8123,0;.5126,-7.6846,0;1.8432,-6.3392,0;3.6804,-.6316,0;3.1362,2.6503,0;

Duplicates CHEMBL100151_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100151_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100151_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100151_s0_p0.sdf

Formula	C₂₂H₂₄N₆O₄
MW	436.47
InChIKey	OSFFDUZCJDKYFG-IWQCRFQZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.4
logP	1.4311
PSA	136.02
MR	128.101
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.30959
PM7_Total_Energy_ev	-5324.34624
PM7_Electronic_Energy_ev	-47355.71745
PM7_Dipole_Debye	10.17602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	417.11
PM7_COSMO_Volue_cubic_ang	504.2
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	8.195
PM7_Global_Hardness_ev	4.0975
PM7_Global_Softness_ev	0.24405125076266015
PM7_Chemical_Potential_ev	-4.6075
PM7_Electronigativity_ev	4.6075
PM7_Back_Donation_Energy_ev	-1.024375
PM7_Electrophilicity_ev	2.5904888651616838
OPENEYE_Name	(3~{S})-3-[[(3~{R})-1-[3-(4,5-dihydro-1~{H}-imidazol-2-ylamino)phenyl]-5-oxo-pyrrolidine-3-carbonyl]amino]-3-(3-pyridyl)propanoic acid
SMILES	c1cc(cc(c1)NC2=NCCN2)N3C(=O)CC(C3)C(=O)NC(c4cccnc4)CC(=O)O
Canonical_SMILES	OC(=O)C[C@@H](c1cccnc1)NC(=O)[C@@H]1CC(=O)N(C1)c1cccc(c1)NC1=NCCN1
InChI	1/C22H24N6O4/c29-19-9-15(21(32)27-18(11-20(30)31)14-3-2-6-23-12-14)13-28(19)17-5-1-4-16(10-17)26-22-24-7-8-25-22/h1-6,10,12,15,18H,7-9,11,13H2,(H,27,32)(H,30,31)(H2,24,25,26)/f/h24,26-27,30H
InChI_3D	1S/C22H24N6O4/c29-19-9-15(21(32)27-18(11-20(30)31)14-3-2-6-23-12-14)13-28(19)17-5-1-4-16(10-17)26-22-24-7-8-25-22/h1-6,10,12,15,18H,7-9,11,13H2,(H,27,32)(H,30,31)(H2,24,25,26)/t15-,18+/m1/s1
AuxInfo	1/1/N:1,2,3,5,4,7,17,18,16,6,21,8,19,9,20,11,10,22,12,15,14,13,23,24,25,27,28,26,29,31,32,30/E:(7,8)(24,25)(30,31)/F:1,2,3,5,4,7,18,17,16,6,21,8,19,9,20,11,10,22,12,15,14,13,23,25,24,27,28,26,29,32,31,30/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;;s3d8;s4d6;d5s6;;;;;s12;;s17;;s14s16s19;s15;s9s21;d7s8;d13s17;s13s18;s10s12s19;s11s13;s14s22;d12;d14;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s25;s27;s28;s32;/rC:4.8183,-7.0275,0;-.8675,.4975,0;;5.1216,-6.0746,0;3.8357,-7.2396,0;3.4697,-5.5436,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.4522,-5.3316,0;3.1564,-6.4987,0;5.71,-4.0674,0;1.8729,-7.6617,0;3.2456,-1.881,0;3.3843,1.3509,0;5.7124,-3.0675,0;1.8784,-9.2835,0;.9268,-8.9762,0;4.1694,-3.5671,0;4.7599,-2.7581,0;2.883,.4856,0;2.3818,-.3797,0;0,2.0104,0;2.4634,-8.4708,0;.9189,-7.976,0;4.7597,-4.38,0;2.1789,-6.7097,0;3.2471,-.881,0;6.5193,-4.6547,0;2.3789,-2.3797,0;4.3843,1.3495,0;2.8855,2.2177,0;5.1546,-7.3975,0;-1.3001,.2469,0;0,-.5,0;5.6103,-5.9691,0;3.6841,-7.716,0;3.135,-5.1721,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8167,-2.5785,0;6.2096,-3.1205,0;2.3123,-9.532,0;1.6763,-9.7409,0;.8247,-9.4657,0;.4292,-8.9269,0;3.7975,-3.9013,0;3.7983,-3.232,0;4.9636,-2.3015,0;3.3157,.235,0;2.4504,.7362,0;2.1311,-.8123,0;.5126,-7.6846,0;1.8432,-6.3392,0;3.6804,-.6316,0;3.1362,2.6503,0;
Duplicates	CHEMBL100151_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100151_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100151_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100151_s0_p0.sdf