CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100151_s0_p7 (165)

Formula C₂₂H₂₄N₆O₄

MW 436.47

InChIKey OSFFDUZCJDKYFG-DNIFXNDONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

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 -0.69

logP 1.6453

PSA 147.51

MR 129.064

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.08615

PM7_Total_Energy_ev -5323.99443

PM7_Electronic_Energy_ev -48635.26277

PM7_Dipole_Debye 16.03397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev -0.89

PM7_COSMO_Area_square_ang 405.63

PM7_COSMO_Volue_cubic_ang 501.59

PM7_Electron_Affinity_ev 0.89

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 7.99

PM7_Global_Hardness_ev 3.995

PM7_Global_Softness_ev 0.2503128911138924

PM7_Chemical_Potential_ev -4.885

PM7_Electronigativity_ev 4.885

PM7_Back_Donation_Energy_ev -0.99875

PM7_Electrophilicity_ev 2.9866364205256573

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

SMILES c1cc(cc(c1)NC2=[NH+]CCN2)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=[NH]CCN1

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/h24-27H

InChI_3D 1S/C22H25N6O4/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/h1-6,10,12,15,18,24-26H,7-9,11,13H2,(H,27,32)(H,30,31)/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:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOOO-HHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;2.9634,-8.4691,0;

Duplicates CHEMBL100151_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100151_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100151_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100151_s0_p7.sdf

Formula	C₂₂H₂₄N₆O₄
MW	436.47
InChIKey	OSFFDUZCJDKYFG-DNIFXNDONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
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	-0.69
logP	1.6453
PSA	147.51
MR	129.064
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.08615
PM7_Total_Energy_ev	-5323.99443
PM7_Electronic_Energy_ev	-48635.26277
PM7_Dipole_Debye	16.03397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	-0.89
PM7_COSMO_Area_square_ang	405.63
PM7_COSMO_Volue_cubic_ang	501.59
PM7_Electron_Affinity_ev	0.89
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	7.99
PM7_Global_Hardness_ev	3.995
PM7_Global_Softness_ev	0.2503128911138924
PM7_Chemical_Potential_ev	-4.885
PM7_Electronigativity_ev	4.885
PM7_Back_Donation_Energy_ev	-0.99875
PM7_Electrophilicity_ev	2.9866364205256573
OPENEYE_Name	(3~{S})-3-[[(3~{R})-1-[3-(4,5-dihydro-1~{H}-imidazol-3-ium-2-ylamino)phenyl]-5-oxo-pyrrolidine-3-carbonyl]amino]-3-(3-pyridyl)propanoate
SMILES	c1cc(cc(c1)NC2=[NH+]CCN2)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=[NH]CCN1
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/h24-27H
InChI_3D	1S/C22H25N6O4/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/h1-6,10,12,15,18,24-26H,7-9,11,13H2,(H,27,32)(H,30,31)/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:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOOO-HHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;2.9634,-8.4691,0;
Duplicates	CHEMBL100151_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100151_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100151_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100151_s0_p7.sdf