CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109930_s0_p7 (10708)

Formula C₂₂H₃₀N₄O₃

MW 398.5

InChIKey DOCHXGULTZHKAZ-YKMMICOTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 62

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 0.95

logP 2.7132

PSA 114.31

MR 121.236

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.85684

PM7_Total_Energy_ev -4738.55567

PM7_Electronic_Energy_ev -43228.33802

PM7_Dipole_Debye 9.38737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.925

PM7_LUMO_Energy_ev 0.478

PM7_COSMO_Area_square_ang 394.6

PM7_COSMO_Volue_cubic_ang 479.03

PM7_Electron_Affinity_ev -0.478

PM7_Ionization_Energy_ev 8.925

PM7_Energy_Gap_ev 9.403

PM7_Global_Hardness_ev 4.7015

PM7_Global_Softness_ev 0.2126980750824205

PM7_Chemical_Potential_ev -4.2235

PM7_Electronigativity_ev 4.2235

PM7_Back_Donation_Energy_ev -1.175375

PM7_Electrophilicity_ev 1.8970490534935658

OPENEYE_Name 2-[(9~{R})-7-[[4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)butanoylamino]methyl]-8,9-dihydro-5~{H}-benzo[7]annulen-9-yl]acetate

SMILES c1ccc2c(c1)CC=C(CC2CC(=O)[O-])CNC(=O)CCCNC3=[NH+]CCCN3

Canonical_SMILES O=C(NCC1=CCc2c([C@H](C1)CC(=O)O)cccc2)CCCNC1=[NH]CCCN1

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/h23-26H

InChI_3D 1S/C22H31N4O3/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/h1-2,5-6,8,18,23-25H,3-4,7,9-15H2,(H,26,27)(H,28,29)/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:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCN+NNNOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;.8401,8.4455,0;;0,1.0051,0;.8674,-.4976,0;.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;.8674,1.5126,0;1.7348,0,0;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;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;.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;2.1675,-.2506,0;3.0346,1.2513,0;1.3155,5.7563,0;.8674,2.0126,0;

Duplicates CHEMBL109930_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109930_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109930_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109930_s0_p7.sdf

Formula	C₂₂H₃₀N₄O₃
MW	398.5
InChIKey	DOCHXGULTZHKAZ-YKMMICOTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	62
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	0.95
logP	2.7132
PSA	114.31
MR	121.236
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.85684
PM7_Total_Energy_ev	-4738.55567
PM7_Electronic_Energy_ev	-43228.33802
PM7_Dipole_Debye	9.38737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.925
PM7_LUMO_Energy_ev	0.478
PM7_COSMO_Area_square_ang	394.6
PM7_COSMO_Volue_cubic_ang	479.03
PM7_Electron_Affinity_ev	-0.478
PM7_Ionization_Energy_ev	8.925
PM7_Energy_Gap_ev	9.403
PM7_Global_Hardness_ev	4.7015
PM7_Global_Softness_ev	0.2126980750824205
PM7_Chemical_Potential_ev	-4.2235
PM7_Electronigativity_ev	4.2235
PM7_Back_Donation_Energy_ev	-1.175375
PM7_Electrophilicity_ev	1.8970490534935658
OPENEYE_Name	2-[(9~{R})-7-[[4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)butanoylamino]methyl]-8,9-dihydro-5~{H}-benzo[7]annulen-9-yl]acetate
SMILES	c1ccc2c(c1)CC=C(CC2CC(=O)[O-])CNC(=O)CCCNC3=[NH+]CCCN3
Canonical_SMILES	O=C(NCC1=CCc2c([C@H](C1)CC(=O)O)cccc2)CCCNC1=[NH]CCCN1
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/h23-26H
InChI_3D	1S/C22H31N4O3/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/h1-2,5-6,8,18,23-25H,3-4,7,9-15H2,(H,26,27)(H,28,29)/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:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCN+NNNOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;.8401,8.4455,0;;0,1.0051,0;.8674,-.4976,0;.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;.8674,1.5126,0;1.7348,0,0;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;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;.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;2.1675,-.2506,0;3.0346,1.2513,0;1.3155,5.7563,0;.8674,2.0126,0;
Duplicates	CHEMBL109930_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109930_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109930_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109930_s0_p7.sdf