CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107983 (8543)

Formula C₃₀H₂₉N₅O₆

MW 555.59

InChIKey SPPYTCHURNFCLV-WBLKQFCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.1

logP 3.4798

PSA 137.09

MR 156.939

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.82918

PM7_Total_Energy_ev -6777.90019

PM7_Electronic_Energy_ev -69212.27026

PM7_Dipole_Debye 5.90145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.585

PM7_LUMO_Energy_ev -0.59

PM7_COSMO_Area_square_ang 494.37

PM7_COSMO_Volue_cubic_ang 647.79

PM7_Electron_Affinity_ev 0.59

PM7_Ionization_Energy_ev 8.585

PM7_Energy_Gap_ev 7.995

PM7_Global_Hardness_ev 3.9975

PM7_Global_Softness_ev 0.2501563477173233

PM7_Chemical_Potential_ev -4.5875

PM7_Electronigativity_ev 4.5875

PM7_Back_Donation_Energy_ev -0.999375

PM7_Electrophilicity_ev 2.6322897123202003

OPENEYE_Name 2-[(2~{S})-7-[1~{H}-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[2-(1,3-benzodioxol-5-yl)ethyl]-3-oxo-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]acetic acid

SMILES c1ccc2c(c1)nc([nH]2)CN(C(=O)c3ccc4c(c3)CN(C(=O)C(N4)CC(=O)O)CCc5ccc6c(c5)OCO6)C

Canonical_SMILES OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)CCc1ccc2c(c1)OCO2)C(=O)N(Cc1nc2c([nH]1)cccc2)C

InChI 1/C30H29N5O6/c1-34(16-27-32-22-4-2-3-5-23(22)33-27)29(38)19-7-8-21-20(13-19)15-35(30(39)24(31-21)14-28(36)37)11-10-18-6-9-25-26(12-18)41-17-40-25/h2-9,12-13,24,31H,10-11,14-17H2,1H3,(H,32,33)(H,36,37)/f/h32,36H

InChI_3D 1S/C30H29N5O6/c1-34(16-27-32-22-4-2-3-5-23(22)33-27)29(38)19-7-8-21-20(13-19)15-35(30(39)24(31-21)14-28(36)37)11-10-18-6-9-25-26(12-18)41-17-40-25/h2-9,12-13,24,31H,10-11,14-17H2,1H3,(H,32,33)(H,36,37)/t24-/m0/s1

AuxInfo 1/1/N:26,1,2,5,6,4,3,7,8,27,30,10,9,29,23,28,24,13,11,12,16,14,15,25,17,18,19,22,21,20,33,31,32,35,34,38,41,37,36,39,40/E:(2,3)(4,5)(22,23)(32,33)(36,37)/F:26,2,1,6,5,4,3,7,8,27,30,10,9,29,23,28,24,13,11,12,16,15,14,25,17,18,19,22,21,20,33,32,31,35,34,41,38,37,36,39,40/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;;;s3d9;s9;s4d10;d5;d6s14;s7d12;s8;s10d17;;;s11;;s12;;s20;;s13;s19;s22s25;s27;s14d19;s15s19;s16s25;s20s23s30;s21s26s28;d20;d21;d22;s17s24;s18s24;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;s33;s41;/rC:-6.423,-4.1719,0;-5.7333,-4.904,0;-.2322,.9784,0;6.8012,-1.0552,0;-6.1327,-3.2143,0;-4.7532,-4.6784,0;.5003,1.6662,0;7.5952,-1.6724,0;.9648,-.2906,0;5.7276,-2.4198,0;;1.6906,.4013,0;5.8674,-1.4289,0;-5.1604,-2.9805,0;-4.4698,-3.7134,0;1.4584,1.3796,0;7.4462,-2.667,0;6.5111,-3.0411,0;-3.6872,-2.2841,0;3.7246,1.4039,0;-1.2737,-1.2001,0;5.5513,3.4025,0;2.6022,-.0243,0;7.5544,-4.293,0;3.0873,2.1814,0;-2.4615,.0606,0;5.0806,-.8117,0;-2.9594,-1.5983,0;4.6553,2.9585,0;4.2937,-.1946,0;-4.6768,-2.0971,0;-3.5594,-3.2829,0;2.0794,2.1743,0;3.5069,.4226,0;-2.2315,-.9126,0;4.6973,1.6359,0;-1.0438,-2.1733,0;6.3839,2.8486,0;8.0907,-3.4407,0;6.578,-4.046,0;5.6148,4.4005,0;-6.9098,-4.2863,0;-5.8783,-5.3824,0;-.711,1.1223,0;6.871,-.5601,0;-6.4758,-2.8506,0;-4.4103,-5.0423,0;.3855,2.1528,0;8.0594,-1.4867,0;1.081,-.7769,0;5.2633,-2.6053,0;2.9181,-.4119,0;2.2949,-.4187,0;8.0031,-4.5136,0;7.3818,-4.7622,0;2.9716,2.6678,0;-1.9749,.1756,0;-2.9481,-.0544,0;-2.5764,.5472,0;4.772,-1.2052,0;5.3891,-.4183,0;-2.6165,-1.9623,0;-3.3022,-1.2344,0;4.8773,2.5105,0;4.4333,3.4065,0;3.9851,-.588,0;4.6023,.1988,0;-3.1208,-3.5231,0;1.8587,2.6229,0;6.0628,4.6225,0;

Duplicates CHEMBL107983

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107983.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107983.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107983.sdf

Formula	C₃₀H₂₉N₅O₆
MW	555.59
InChIKey	SPPYTCHURNFCLV-WBLKQFCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.1
logP	3.4798
PSA	137.09
MR	156.939
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.82918
PM7_Total_Energy_ev	-6777.90019
PM7_Electronic_Energy_ev	-69212.27026
PM7_Dipole_Debye	5.90145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.585
PM7_LUMO_Energy_ev	-0.59
PM7_COSMO_Area_square_ang	494.37
PM7_COSMO_Volue_cubic_ang	647.79
PM7_Electron_Affinity_ev	0.59
PM7_Ionization_Energy_ev	8.585
PM7_Energy_Gap_ev	7.995
PM7_Global_Hardness_ev	3.9975
PM7_Global_Softness_ev	0.2501563477173233
PM7_Chemical_Potential_ev	-4.5875
PM7_Electronigativity_ev	4.5875
PM7_Back_Donation_Energy_ev	-0.999375
PM7_Electrophilicity_ev	2.6322897123202003
OPENEYE_Name	2-[(2~{S})-7-[1~{H}-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[2-(1,3-benzodioxol-5-yl)ethyl]-3-oxo-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]acetic acid
SMILES	c1ccc2c(c1)nc([nH]2)CN(C(=O)c3ccc4c(c3)CN(C(=O)C(N4)CC(=O)O)CCc5ccc6c(c5)OCO6)C
Canonical_SMILES	OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)CCc1ccc2c(c1)OCO2)C(=O)N(Cc1nc2c([nH]1)cccc2)C
InChI	1/C30H29N5O6/c1-34(16-27-32-22-4-2-3-5-23(22)33-27)29(38)19-7-8-21-20(13-19)15-35(30(39)24(31-21)14-28(36)37)11-10-18-6-9-25-26(12-18)41-17-40-25/h2-9,12-13,24,31H,10-11,14-17H2,1H3,(H,32,33)(H,36,37)/f/h32,36H
InChI_3D	1S/C30H29N5O6/c1-34(16-27-32-22-4-2-3-5-23(22)33-27)29(38)19-7-8-21-20(13-19)15-35(30(39)24(31-21)14-28(36)37)11-10-18-6-9-25-26(12-18)41-17-40-25/h2-9,12-13,24,31H,10-11,14-17H2,1H3,(H,32,33)(H,36,37)/t24-/m0/s1
AuxInfo	1/1/N:26,1,2,5,6,4,3,7,8,27,30,10,9,29,23,28,24,13,11,12,16,14,15,25,17,18,19,22,21,20,33,31,32,35,34,38,41,37,36,39,40/E:(2,3)(4,5)(22,23)(32,33)(36,37)/F:26,2,1,6,5,4,3,7,8,27,30,10,9,29,23,28,24,13,11,12,16,15,14,25,17,18,19,22,21,20,33,32,31,35,34,41,38,37,36,39,40/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;;;s3d9;s9;s4d10;d5;d6s14;s7d12;s8;s10d17;;;s11;;s12;;s20;;s13;s19;s22s25;s27;s14d19;s15s19;s16s25;s20s23s30;s21s26s28;d20;d21;d22;s17s24;s18s24;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;s33;s41;/rC:-6.423,-4.1719,0;-5.7333,-4.904,0;-.2322,.9784,0;6.8012,-1.0552,0;-6.1327,-3.2143,0;-4.7532,-4.6784,0;.5003,1.6662,0;7.5952,-1.6724,0;.9648,-.2906,0;5.7276,-2.4198,0;;1.6906,.4013,0;5.8674,-1.4289,0;-5.1604,-2.9805,0;-4.4698,-3.7134,0;1.4584,1.3796,0;7.4462,-2.667,0;6.5111,-3.0411,0;-3.6872,-2.2841,0;3.7246,1.4039,0;-1.2737,-1.2001,0;5.5513,3.4025,0;2.6022,-.0243,0;7.5544,-4.293,0;3.0873,2.1814,0;-2.4615,.0606,0;5.0806,-.8117,0;-2.9594,-1.5983,0;4.6553,2.9585,0;4.2937,-.1946,0;-4.6768,-2.0971,0;-3.5594,-3.2829,0;2.0794,2.1743,0;3.5069,.4226,0;-2.2315,-.9126,0;4.6973,1.6359,0;-1.0438,-2.1733,0;6.3839,2.8486,0;8.0907,-3.4407,0;6.578,-4.046,0;5.6148,4.4005,0;-6.9098,-4.2863,0;-5.8783,-5.3824,0;-.711,1.1223,0;6.871,-.5601,0;-6.4758,-2.8506,0;-4.4103,-5.0423,0;.3855,2.1528,0;8.0594,-1.4867,0;1.081,-.7769,0;5.2633,-2.6053,0;2.9181,-.4119,0;2.2949,-.4187,0;8.0031,-4.5136,0;7.3818,-4.7622,0;2.9716,2.6678,0;-1.9749,.1756,0;-2.9481,-.0544,0;-2.5764,.5472,0;4.772,-1.2052,0;5.3891,-.4183,0;-2.6165,-1.9623,0;-3.3022,-1.2344,0;4.8773,2.5105,0;4.4333,3.4065,0;3.9851,-.588,0;4.6023,.1988,0;-3.1208,-3.5231,0;1.8587,2.6229,0;6.0628,4.6225,0;
Duplicates	CHEMBL107983
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107983.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107983.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107983.sdf