CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110114 (10906)

Formula C₂₃H₂₅N₅O₄

MW 435.48

InChIKey ZKSIEMHDCDZHLO-MZNWULFMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.88

logP 2.9655

PSA 127.42

MR 126.294

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.29952

PM7_Total_Energy_ev -5275.00903

PM7_Electronic_Energy_ev -45075.50815

PM7_Dipole_Debye 4.194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev -0.63

PM7_COSMO_Area_square_ang 445.87

PM7_COSMO_Volue_cubic_ang 510.82

PM7_Electron_Affinity_ev 0.63

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 8.025

PM7_Global_Hardness_ev 4.0125

PM7_Global_Softness_ev 0.24922118380062305

PM7_Chemical_Potential_ev -4.6425

PM7_Electronigativity_ev 4.6425

PM7_Back_Donation_Energy_ev -1.003125

PM7_Electrophilicity_ev 2.685707943925234

OPENEYE_Name 2-[(2~{S})-7-(1~{H}-benzimidazol-2-ylmethylcarbamoyl)-4-isopropyl-3-oxo-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]acetic acid

SMILES c1ccc2c(c1)nc([nH]2)CNC(=O)c3ccc4c(c3)CN(C(=O)C(N4)CC(=O)O)C(C)C

Canonical_SMILES OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)C(C)C)C(=O)NCc1nc2c([nH]1)cccc2

InChI 1/C23H25N5O4/c1-13(2)28-12-15-9-14(7-8-16(15)25-19(23(28)32)10-21(29)30)22(31)24-11-20-26-17-5-3-4-6-18(17)27-20/h3-9,13,19,25H,10-12H2,1-2H3,(H,24,31)(H,26,27)(H,29,30)/f/h24,26,29H

InChI_3D 1S/C23H25N5O4/c1-13(2)28-12-15-9-14(7-8-16(15)25-19(23(28)32)10-21(29)30)22(31)24-11-20-26-17-5-3-4-6-18(17)27-20/h3-9,13,19,25H,10-12H2,1-2H3,(H,24,31)(H,26,27)(H,29,30)/t19-/m0/s1

AuxInfo 1/1/N:19,20,1,2,4,5,3,6,7,22,21,17,23,8,9,12,10,11,18,13,16,15,14,28,26,24,25,27,31,32,30,29/E:(1,2)(3,4)(5,6)(17,18)(26,27)(29,30)/F:19,20,2,1,5,4,3,6,7,22,21,17,23,8,9,12,11,10,18,13,16,15,14,28,26,25,24,27,32,31,30,29/E:(1,2)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;s7;d4;d5s10;s6d9;;;s8;;s9;s14;;;s13;s16s18;s19s20;s10d13;s11s13;s12s18;s14s17s23;s15s21;d14;d15;d16;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s25;s26;s28;s32;/rC:-4.0009,-5.6491,0;-4.6906,-4.917,0;-.2322,.9784,0;-3.0277,-5.4163,0;-4.407,-3.9521,0;.5003,1.6662,0;.9648,-.2906,0;;1.6906,.4013,0;-2.7364,-4.4596,0;-3.427,-3.7266,0;1.4584,1.3796,0;-1.9536,-3.0304,0;3.7246,1.4039,0;-.7278,-.6857,0;5.5513,3.4025,0;2.6022,-.0243,0;3.0873,2.1814,0;5.6707,-1.2746,0;5.501,.1294,0;-1.2257,-2.3447,0;4.6553,2.9585,0;4.8838,-.6575,0;-1.8258,-4.0294,0;-2.9431,-2.8434,0;2.0794,2.1743,0;3.5069,.4226,0;-.4979,-1.6589,0;4.6973,1.6359,0;-1.6856,-.3983,0;6.3839,2.8486,0;5.6148,4.4005,0;-4.144,-6.1281,0;-5.1768,-5.0333,0;-.711,1.1223,0;-2.685,-5.7804,0;-4.7499,-3.5881,0;.3855,2.1528,0;1.081,-.7769,0;2.9181,-.4119,0;2.2949,-.4187,0;2.9716,2.6678,0;5.9793,-.8812,0;5.3621,-1.668,0;6.0641,-1.5832,0;5.1076,.438,0;5.8944,-.1792,0;5.8096,.5228,0;-1.5686,-1.9808,0;-.8829,-2.7086,0;4.8773,2.5105,0;4.4333,3.4065,0;4.5753,-1.0509,0;-3.1566,-2.3914,0;1.8587,2.6229,0;-.019,-1.8027,0;6.0628,4.6225,0;

Duplicates CHEMBL110114

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110114.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110114.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110114.sdf

Formula	C₂₃H₂₅N₅O₄
MW	435.48
InChIKey	ZKSIEMHDCDZHLO-MZNWULFMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.88
logP	2.9655
PSA	127.42
MR	126.294
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.29952
PM7_Total_Energy_ev	-5275.00903
PM7_Electronic_Energy_ev	-45075.50815
PM7_Dipole_Debye	4.194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	-0.63
PM7_COSMO_Area_square_ang	445.87
PM7_COSMO_Volue_cubic_ang	510.82
PM7_Electron_Affinity_ev	0.63
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	8.025
PM7_Global_Hardness_ev	4.0125
PM7_Global_Softness_ev	0.24922118380062305
PM7_Chemical_Potential_ev	-4.6425
PM7_Electronigativity_ev	4.6425
PM7_Back_Donation_Energy_ev	-1.003125
PM7_Electrophilicity_ev	2.685707943925234
OPENEYE_Name	2-[(2~{S})-7-(1~{H}-benzimidazol-2-ylmethylcarbamoyl)-4-isopropyl-3-oxo-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]acetic acid
SMILES	c1ccc2c(c1)nc([nH]2)CNC(=O)c3ccc4c(c3)CN(C(=O)C(N4)CC(=O)O)C(C)C
Canonical_SMILES	OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)C(C)C)C(=O)NCc1nc2c([nH]1)cccc2
InChI	1/C23H25N5O4/c1-13(2)28-12-15-9-14(7-8-16(15)25-19(23(28)32)10-21(29)30)22(31)24-11-20-26-17-5-3-4-6-18(17)27-20/h3-9,13,19,25H,10-12H2,1-2H3,(H,24,31)(H,26,27)(H,29,30)/f/h24,26,29H
InChI_3D	1S/C23H25N5O4/c1-13(2)28-12-15-9-14(7-8-16(15)25-19(23(28)32)10-21(29)30)22(31)24-11-20-26-17-5-3-4-6-18(17)27-20/h3-9,13,19,25H,10-12H2,1-2H3,(H,24,31)(H,26,27)(H,29,30)/t19-/m0/s1
AuxInfo	1/1/N:19,20,1,2,4,5,3,6,7,22,21,17,23,8,9,12,10,11,18,13,16,15,14,28,26,24,25,27,31,32,30,29/E:(1,2)(3,4)(5,6)(17,18)(26,27)(29,30)/F:19,20,2,1,5,4,3,6,7,22,21,17,23,8,9,12,11,10,18,13,16,15,14,28,26,25,24,27,32,31,30,29/E:(1,2)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;s7;d4;d5s10;s6d9;;;s8;;s9;s14;;;s13;s16s18;s19s20;s10d13;s11s13;s12s18;s14s17s23;s15s21;d14;d15;d16;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s25;s26;s28;s32;/rC:-4.0009,-5.6491,0;-4.6906,-4.917,0;-.2322,.9784,0;-3.0277,-5.4163,0;-4.407,-3.9521,0;.5003,1.6662,0;.9648,-.2906,0;;1.6906,.4013,0;-2.7364,-4.4596,0;-3.427,-3.7266,0;1.4584,1.3796,0;-1.9536,-3.0304,0;3.7246,1.4039,0;-.7278,-.6857,0;5.5513,3.4025,0;2.6022,-.0243,0;3.0873,2.1814,0;5.6707,-1.2746,0;5.501,.1294,0;-1.2257,-2.3447,0;4.6553,2.9585,0;4.8838,-.6575,0;-1.8258,-4.0294,0;-2.9431,-2.8434,0;2.0794,2.1743,0;3.5069,.4226,0;-.4979,-1.6589,0;4.6973,1.6359,0;-1.6856,-.3983,0;6.3839,2.8486,0;5.6148,4.4005,0;-4.144,-6.1281,0;-5.1768,-5.0333,0;-.711,1.1223,0;-2.685,-5.7804,0;-4.7499,-3.5881,0;.3855,2.1528,0;1.081,-.7769,0;2.9181,-.4119,0;2.2949,-.4187,0;2.9716,2.6678,0;5.9793,-.8812,0;5.3621,-1.668,0;6.0641,-1.5832,0;5.1076,.438,0;5.8944,-.1792,0;5.8096,.5228,0;-1.5686,-1.9808,0;-.8829,-2.7086,0;4.8773,2.5105,0;4.4333,3.4065,0;4.5753,-1.0509,0;-3.1566,-2.3914,0;1.8587,2.6229,0;-.019,-1.8027,0;6.0628,4.6225,0;
Duplicates	CHEMBL110114
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110114.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110114.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110114.sdf