CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109930_s0_p0 (10707)

Formula C₂₂H₃₀N₄O₃

MW 398.5

InChIKey DOCHXGULTZHKAZ-JPJCLGCMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 2.499

PSA 102.82

MR 120.273

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.20377

PM7_Total_Energy_ev -4738.36451

PM7_Electronic_Energy_ev -44368.95387

PM7_Dipole_Debye 9.11165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.853

PM7_LUMO_Energy_ev 0.264

PM7_COSMO_Area_square_ang 380.5

PM7_COSMO_Volue_cubic_ang 501.05

PM7_Electron_Affinity_ev -0.264

PM7_Ionization_Energy_ev 8.853

PM7_Energy_Gap_ev 9.117

PM7_Global_Hardness_ev 4.5585

PM7_Global_Softness_ev 0.21937040693210486

PM7_Chemical_Potential_ev -4.2945

PM7_Electronigativity_ev 4.2945

PM7_Back_Donation_Energy_ev -1.139625

PM7_Electrophilicity_ev 2.02289461994077

OPENEYE_Name 2-[(9~{R})-7-[[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butanoylamino]methyl]-8,9-dihydro-5~{H}-benzo[7]annulen-9-yl]acetic acid

SMILES c1ccc2c(c1)CC=C(CC2CC(=O)O)CNC(=O)CCCNC3=NCCCN3

Canonical_SMILES O=C(NCC1=CCc2c([C@H](C1)CC(=O)O)cccc2)CCCNC1=NCCCN1

InChI 1/C22H30N4O3/c27-20(7-3-10-23-22-24-11-4-12-25-22)26-15-16-8-9-17-5-1-2-6-19(17)18(13-16)14-21(28)29/h1-2,5-6,8,18H,3-4,7,9-15H2,(H,26,27)(H,28,29)(H2,23,24,25)/f/h23-24,26,28H

InChI_3D 1S/C22H30N4O3/c27-20(7-3-10-23-22-24-11-4-12-25-22)26-15-16-8-9-17-5-1-2-6-19(17)18(13-16)14-21(28)29/h1-2,5-6,8,18H,3-4,7,9-15H2,(H,26,27)(H,28,29)(H2,23,24,25)/t18-/m1/s1

AuxInfo 1/1/N:1,2,21,14,3,4,19,7,12,22,15,16,13,20,18,8,5,17,6,10,11,9,25,23,24,26,27,28,29/E:(11,12)(24,25)(28,29)/F:1,2,21,14,3,4,19,7,12,22,16,15,13,20,18,8,5,17,6,10,11,9,25,24,23,26,27,29,28/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;s5s7;s8;;s14;s14;s6s13;s8;s10;s11s17;s19;s21;d9s15;s9s16;s9s22;s10s18;d10;d11;s11;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s26;s29;/rC:2.2712,11.9607,0;1.2657,11.9657,0;2.7669,11.0866,0;.7557,11.0967,0;2.2624,10.2232,0;1.2569,10.2282,0;2.6703,8.4391,0;1.755,8.0051,0;1.7348,1.0051,0;2.6138,5.5026,0;-1.866,8.2532,0;2.8943,9.4267,0;.8401,8.4454,0;;.8674,-.4976,0;0,1.0051,0;.6163,9.4365,0;1.7521,7.0051,0;2.6109,4.5026,0;-.9634,8.6835,0;2.608,3.5026,0;2.6052,2.5026,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;1.7492,6.0051,0;3.4813,6.0001,0;-2.69,8.8197,0;-1.9447,7.2563,0;2.5239,12.3921,0;1.0183,12.4003,0;3.2669,11.0834,0;.2557,11.0986,0;3.0605,8.1264,0;3.2065,9.8172,0;3.3448,9.2098,0;.7285,7.9581,0;.3401,8.4462,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;.3068,9.8292,0;2.2521,7.0036,0;1.2521,7.0065,0;3.1109,4.5011,0;2.1109,4.504,0;-1.1785,9.1348,0;-.7482,8.2321,0;3.108,3.5011,0;2.108,3.504,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;3.0346,1.2513,0;1.3155,5.7563,0;-2.3961,7.0411,0;

Duplicates CHEMBL109930_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109930_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109930_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109930_s0_p0.sdf

Formula	C₂₂H₃₀N₄O₃
MW	398.5
InChIKey	DOCHXGULTZHKAZ-JPJCLGCMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	2.499
PSA	102.82
MR	120.273
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.20377
PM7_Total_Energy_ev	-4738.36451
PM7_Electronic_Energy_ev	-44368.95387
PM7_Dipole_Debye	9.11165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.853
PM7_LUMO_Energy_ev	0.264
PM7_COSMO_Area_square_ang	380.5
PM7_COSMO_Volue_cubic_ang	501.05
PM7_Electron_Affinity_ev	-0.264
PM7_Ionization_Energy_ev	8.853
PM7_Energy_Gap_ev	9.117
PM7_Global_Hardness_ev	4.5585
PM7_Global_Softness_ev	0.21937040693210486
PM7_Chemical_Potential_ev	-4.2945
PM7_Electronigativity_ev	4.2945
PM7_Back_Donation_Energy_ev	-1.139625
PM7_Electrophilicity_ev	2.02289461994077
OPENEYE_Name	2-[(9~{R})-7-[[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butanoylamino]methyl]-8,9-dihydro-5~{H}-benzo[7]annulen-9-yl]acetic acid
SMILES	c1ccc2c(c1)CC=C(CC2CC(=O)O)CNC(=O)CCCNC3=NCCCN3
Canonical_SMILES	O=C(NCC1=CCc2c([C@H](C1)CC(=O)O)cccc2)CCCNC1=NCCCN1
InChI	1/C22H30N4O3/c27-20(7-3-10-23-22-24-11-4-12-25-22)26-15-16-8-9-17-5-1-2-6-19(17)18(13-16)14-21(28)29/h1-2,5-6,8,18H,3-4,7,9-15H2,(H,26,27)(H,28,29)(H2,23,24,25)/f/h23-24,26,28H
InChI_3D	1S/C22H30N4O3/c27-20(7-3-10-23-22-24-11-4-12-25-22)26-15-16-8-9-17-5-1-2-6-19(17)18(13-16)14-21(28)29/h1-2,5-6,8,18H,3-4,7,9-15H2,(H,26,27)(H,28,29)(H2,23,24,25)/t18-/m1/s1
AuxInfo	1/1/N:1,2,21,14,3,4,19,7,12,22,15,16,13,20,18,8,5,17,6,10,11,9,25,23,24,26,27,28,29/E:(11,12)(24,25)(28,29)/F:1,2,21,14,3,4,19,7,12,22,16,15,13,20,18,8,5,17,6,10,11,9,25,24,23,26,27,29,28/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;s5s7;s8;;s14;s14;s6s13;s8;s10;s11s17;s19;s21;d9s15;s9s16;s9s22;s10s18;d10;d11;s11;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s26;s29;/rC:2.2712,11.9607,0;1.2657,11.9657,0;2.7669,11.0866,0;.7557,11.0967,0;2.2624,10.2232,0;1.2569,10.2282,0;2.6703,8.4391,0;1.755,8.0051,0;1.7348,1.0051,0;2.6138,5.5026,0;-1.866,8.2532,0;2.8943,9.4267,0;.8401,8.4454,0;;.8674,-.4976,0;0,1.0051,0;.6163,9.4365,0;1.7521,7.0051,0;2.6109,4.5026,0;-.9634,8.6835,0;2.608,3.5026,0;2.6052,2.5026,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;1.7492,6.0051,0;3.4813,6.0001,0;-2.69,8.8197,0;-1.9447,7.2563,0;2.5239,12.3921,0;1.0183,12.4003,0;3.2669,11.0834,0;.2557,11.0986,0;3.0605,8.1264,0;3.2065,9.8172,0;3.3448,9.2098,0;.7285,7.9581,0;.3401,8.4462,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;.3068,9.8292,0;2.2521,7.0036,0;1.2521,7.0065,0;3.1109,4.5011,0;2.1109,4.504,0;-1.1785,9.1348,0;-.7482,8.2321,0;3.108,3.5011,0;2.108,3.504,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;3.0346,1.2513,0;1.3155,5.7563,0;-2.3961,7.0411,0;
Duplicates	CHEMBL109930_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109930_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109930_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109930_s0_p0.sdf