CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105584_p7 (5785)

Formula C₂₈H₃₇N₇O₄

MW 535.65

InChIKey DSRYOPYBUYZKDD-KIXQTIGHNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 76

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 11

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.81

logP 2.288

PSA 185.01

MR 153.202

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 250.05551

PM7_Total_Energy_ev -6408.39644

PM7_Electronic_Energy_ev -64143.1746

PM7_Dipole_Debye 18.08704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.128

PM7_LUMO_Energy_ev -5.576

PM7_COSMO_Area_square_ang 549.32

PM7_COSMO_Volue_cubic_ang 664.35

PM7_Electron_Affinity_ev 5.576

PM7_Ionization_Energy_ev 13.128

PM7_Energy_Gap_ev 7.552

PM7_Global_Hardness_ev 3.776

PM7_Global_Softness_ev 0.2648305084745763

PM7_Chemical_Potential_ev -9.352

PM7_Electronigativity_ev 9.352

PM7_Back_Donation_Energy_ev -0.944

PM7_Electrophilicity_ev 11.581025423728814

OPENEYE_Name [(1~{R})-2-[(2~{S})-2-[[(1~{S})-1-(1,3-benzoxazole-2-carbonyl)-4-(diaminomethyleneammonio)butyl]carbamoyl]pyrrolidin-1-yl]-1-benzyl-2-oxo-ethyl]-methyl-ammonium

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)c3nc4ccccc4o3)CCC[NH+]=C(N)N)[NH2+]C

Canonical_SMILES C[NH2+][C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)c1nc2c(o1)cccc2)CCC[NH]=C(N)N)Cc1ccccc1

InChI 1/C28H35N7O4/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h2-6,9-11,14,20-22,31H,7-8,12-13,15-17H2,1H3,(H,33,37)(H4,29,30,32)/p+2/fC28H37N7O4/h31-33H,29-30H2/q+2

InChI_3D 1S/C28H36N7O4/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h2-6,9-11,14,20-22,31-32H,7-8,12-13,15-17,29-30H2,1H3,(H,33,37)/p+1/t20-,21+,22-/m0/s1

AuxInfo 1/1/N:22,1,2,3,4,5,24,18,6,7,8,25,19,9,26,20,23,10,11,27,28,21,12,14,15,13,16,17,32,33,35,30,34,29,31,36,37,38,39/E:(3,4)(9,10)(29,30)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s13;;;;;s18;s18;s15s19;;s10;;s24;s24;s14s25;s16s23;s11d13;d17s26;s16s20s21;s17;s17;s15s27;s22s28;d14;d15;d16;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s32;s32;s33;s33;s34;s35;s30;s35;/rC:.7015,8.5315,0;1.7015,8.5318,0;.1967,7.6681,0;;0,1.0058,0;2.2019,7.66,0;.6971,6.7963,0;.868,-.4978,0;.868,1.5138,0;1.7022,6.7879,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.0358,.5024,0;4.6696,2.8684,0;3.1957,4.186,0;9.866,-.1313,0;6.4888,4.6808,0;6.4877,3.6793,0;5.5373,4.9883,0;5.5356,3.3685,0;.9633,4.0577,0;2.2001,5.9206,0;7.2679,.3686,0;6.4018,.8685,0;8.1339,-.1314,0;5.5357,1.3685,0;2.6979,5.0533,0;2.6938,-.3125,0;9,-.6313,0;4.9457,4.1815,0;9.8659,.8687,0;10.732,-.6312,0;4.6697,1.8684,0;1.8306,4.5555,0;5.5358,-.3636,0;3.8036,3.3684,0;2.6935,3.3212,0;2.6938,1.3169,0;.4526,8.9651,0;1.952,8.9646,0;-.3032,7.6701,0;-.4327,-.2506,0;-.4337,1.2545,0;2.7019,7.6602,0;.4448,6.3647,0;.8677,-.9978,0;.868,2.0138,0;6.986,4.6285,0;6.5923,5.1699,0;6.592,3.1903,0;6.985,3.7315,0;5.7408,5.4449,0;5.1049,5.2393,0;5.7393,2.9118,0;1.2122,3.624,0;.7144,4.4913,0;.5296,3.8088,0;2.6337,6.1695,0;1.7664,5.6717,0;7.0179,-.0645,0;7.5178,.8016,0;6.6518,1.3015,0;6.1518,.4355,0;7.8839,-.5644,0;8.3839,.3016,0;5.7857,1.8015,0;3.1315,5.3022,0;9.4329,1.1187,0;10.2989,1.1187,0;11.165,-.3812,0;10.732,-1.1312,0;4.2367,1.6184,0;1.5817,4.9891,0;9,-1.1313,0;2.0795,4.1218,0;

Duplicates CHEMBL105584_p7;CHEMBL175735_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105584_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105584_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105584_p7.sdf

Formula	C₂₈H₃₇N₇O₄
MW	535.65
InChIKey	DSRYOPYBUYZKDD-KIXQTIGHNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	76
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	11
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.81
logP	2.288
PSA	185.01
MR	153.202
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	250.05551
PM7_Total_Energy_ev	-6408.39644
PM7_Electronic_Energy_ev	-64143.1746
PM7_Dipole_Debye	18.08704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.128
PM7_LUMO_Energy_ev	-5.576
PM7_COSMO_Area_square_ang	549.32
PM7_COSMO_Volue_cubic_ang	664.35
PM7_Electron_Affinity_ev	5.576
PM7_Ionization_Energy_ev	13.128
PM7_Energy_Gap_ev	7.552
PM7_Global_Hardness_ev	3.776
PM7_Global_Softness_ev	0.2648305084745763
PM7_Chemical_Potential_ev	-9.352
PM7_Electronigativity_ev	9.352
PM7_Back_Donation_Energy_ev	-0.944
PM7_Electrophilicity_ev	11.581025423728814
OPENEYE_Name	[(1~{R})-2-[(2~{S})-2-[[(1~{S})-1-(1,3-benzoxazole-2-carbonyl)-4-(diaminomethyleneammonio)butyl]carbamoyl]pyrrolidin-1-yl]-1-benzyl-2-oxo-ethyl]-methyl-ammonium
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)c3nc4ccccc4o3)CCC[NH+]=C(N)N)[NH2+]C
Canonical_SMILES	C[NH2+][C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)c1nc2c(o1)cccc2)CCC[NH]=C(N)N)Cc1ccccc1
InChI	1/C28H35N7O4/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h2-6,9-11,14,20-22,31H,7-8,12-13,15-17H2,1H3,(H,33,37)(H4,29,30,32)/p+2/fC28H37N7O4/h31-33H,29-30H2/q+2
InChI_3D	1S/C28H36N7O4/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h2-6,9-11,14,20-22,31-32H,7-8,12-13,15-17,29-30H2,1H3,(H,33,37)/p+1/t20-,21+,22-/m0/s1
AuxInfo	1/1/N:22,1,2,3,4,5,24,18,6,7,8,25,19,9,26,20,23,10,11,27,28,21,12,14,15,13,16,17,32,33,35,30,34,29,31,36,37,38,39/E:(3,4)(9,10)(29,30)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s13;;;;;s18;s18;s15s19;;s10;;s24;s24;s14s25;s16s23;s11d13;d17s26;s16s20s21;s17;s17;s15s27;s22s28;d14;d15;d16;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s32;s32;s33;s33;s34;s35;s30;s35;/rC:.7015,8.5315,0;1.7015,8.5318,0;.1967,7.6681,0;;0,1.0058,0;2.2019,7.66,0;.6971,6.7963,0;.868,-.4978,0;.868,1.5138,0;1.7022,6.7879,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.0358,.5024,0;4.6696,2.8684,0;3.1957,4.186,0;9.866,-.1313,0;6.4888,4.6808,0;6.4877,3.6793,0;5.5373,4.9883,0;5.5356,3.3685,0;.9633,4.0577,0;2.2001,5.9206,0;7.2679,.3686,0;6.4018,.8685,0;8.1339,-.1314,0;5.5357,1.3685,0;2.6979,5.0533,0;2.6938,-.3125,0;9,-.6313,0;4.9457,4.1815,0;9.8659,.8687,0;10.732,-.6312,0;4.6697,1.8684,0;1.8306,4.5555,0;5.5358,-.3636,0;3.8036,3.3684,0;2.6935,3.3212,0;2.6938,1.3169,0;.4526,8.9651,0;1.952,8.9646,0;-.3032,7.6701,0;-.4327,-.2506,0;-.4337,1.2545,0;2.7019,7.6602,0;.4448,6.3647,0;.8677,-.9978,0;.868,2.0138,0;6.986,4.6285,0;6.5923,5.1699,0;6.592,3.1903,0;6.985,3.7315,0;5.7408,5.4449,0;5.1049,5.2393,0;5.7393,2.9118,0;1.2122,3.624,0;.7144,4.4913,0;.5296,3.8088,0;2.6337,6.1695,0;1.7664,5.6717,0;7.0179,-.0645,0;7.5178,.8016,0;6.6518,1.3015,0;6.1518,.4355,0;7.8839,-.5644,0;8.3839,.3016,0;5.7857,1.8015,0;3.1315,5.3022,0;9.4329,1.1187,0;10.2989,1.1187,0;11.165,-.3812,0;10.732,-1.1312,0;4.2367,1.6184,0;1.5817,4.9891,0;9,-1.1313,0;2.0795,4.1218,0;
Duplicates	CHEMBL105584_p7;CHEMBL175735_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105584_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105584_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105584_p7.sdf