CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102919_s0_p0_t1 (3028)

Formula C₂₉H₃₈N₈O₄

MW 562.67

InChIKey DSBAJYNIVIRLCB-QGMYNBIRNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 79

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 12

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -0.06

logP 1.3833

PSA 204.73

MR 161.557

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 218.13105

PM7_Total_Energy_ev -6732.30543

PM7_Electronic_Energy_ev -74187.98384

PM7_Dipole_Debye 14.65592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.622

PM7_LUMO_Energy_ev -5.618

PM7_COSMO_Area_square_ang 509.88

PM7_COSMO_Volue_cubic_ang 679.29

PM7_Electron_Affinity_ev 5.618

PM7_Ionization_Energy_ev 13.622

PM7_Energy_Gap_ev 8.004

PM7_Global_Hardness_ev 4.002

PM7_Global_Softness_ev 0.24987506246876562

PM7_Chemical_Potential_ev -9.62

PM7_Electronigativity_ev 9.62

PM7_Back_Donation_Energy_ev -1.0005

PM7_Electrophilicity_ev 11.562268865567216

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

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)c3nc4ccccc4c(=O)[nH]3)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)c1nc2ccccc2c(=O)[nH]1)CCC[NH]=C(N)N)Cc1ccccc1

InChI 1/C29H36N8O4/c1-32-22(17-18-9-3-2-4-10-18)28(41)37-16-8-14-23(37)27(40)35-21(13-7-15-33-29(30)31)24(38)25-34-20-12-6-5-11-19(20)26(39)36-25/h2-6,9-12,21-23,32H,7-8,13-17H2,1H3,(H,35,40)(H4,30,31,33)(H,34,36,39)/p+2/fC29H38N8O4/h32-33,35-36H,30-31H2/q+2

InChI_3D 1S/C29H37N8O4/c1-32-22(17-18-9-3-2-4-10-18)28(41)37-16-8-14-23(37)27(40)35-21(13-7-15-33-29(30)31)24(38)25-34-20-12-6-5-11-19(20)26(39)36-25/h2-6,9-12,21-23,32-33H,7-8,13-17,30-31H2,1H3,(H,35,40)(H,34,36,39)/p+1/t21-,22+,23-/m0/s1

AuxInfo 1/1/N:23,1,3,4,2,5,25,19,7,8,6,9,26,20,27,21,24,11,10,12,28,29,22,15,14,13,16,17,18,33,34,37,36,30,35,31,32,39,38,40,41/E:(3,4)(9,10)(30,31)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s14;;;;;s19;s19;s16s20;;s11;;s25;s25;s15s26;s17s24;s12d14;s13s14;s17s21s22;s18;s18;s16s28;d18s27;s23s29;d13;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s31;s33;s33;s34;s34;s35;s36;s37;s37;/rC:8.1127,6.6389,0;;7.6127,7.5049,0;7.6177,5.7699,0;0,1.0056,0;.8679,-.4977,0;6.6075,7.502,0;6.6125,5.767,0;.8679,1.5135,0;1.7371,0,0;6.1023,6.633,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;4.9888,1.8834,0;3.4882,3.7489,0;4.1052,5.6272,0;9.4887,2.0188,0;1.0063,4.408,0;1.5083,3.5414,0;1.6764,5.1503,0;2.4882,3.7486,0;4.0965,8.6272,0;5.1023,6.6301,0;6.9885,2.884,0;5.9885,2.8837,0;7.9885,2.8843,0;4.9885,2.8834,0;4.1023,6.6272,0;2.6012,1.5123,0;3.4748,.0023,0;2.5922,4.7478,0;8.989,1.1526,0;10.4887,2.0191,0;3.9885,2.8831,0;8.9885,2.8846,0;4.0994,7.6272,0;2.6037,-1.4989,0;5.855,1.3836,0;3.9879,4.6151,0;4.9727,5.1297,0;8.6127,6.6403,0;-.4326,-.2506,0;7.862,7.9383,0;7.8696,5.338,0;-.4337,1.2543,0;.8677,-.9977,0;6.3575,7.935,0;6.3651,5.3325,0;.8679,2.0135,0;.602,4.1139,0;.6719,4.7797,0;1.6627,3.0658,0;1.0516,3.3378,0;1.2716,5.4439,0;1.9251,5.584,0;2.5403,3.2513,0;4.5965,8.6286,0;3.5965,8.6257,0;4.095,9.1272,0;5.1008,7.1301,0;5.1038,6.1301,0;6.9883,3.384,0;6.9886,2.384,0;5.9883,3.3837,0;5.9886,2.3837,0;7.9883,3.3843,0;7.9886,2.3843,0;4.9883,3.3834,0;3.6023,6.6257,0;3.9078,-.2477,0;8.489,1.1524,0;9.2391,.7196,0;10.7389,1.5861,0;10.7386,2.4522,0;3.7386,2.45,0;9.2383,3.3177,0;3.5994,7.6257,0;4.5994,7.6287,0;

Duplicates CHEMBL102919_s0_p0_t1;CHEMBL102919_s0_p7_t1;CHEMBL165326_p0_t1;CHEMBL165326_p7_t1;CHEMBL367647_s0_p0_t1;CHEMBL367647_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102919_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102919_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102919_s0_p0_t1.sdf

Formula	C₂₉H₃₈N₈O₄
MW	562.67
InChIKey	DSBAJYNIVIRLCB-QGMYNBIRNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	79
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	12
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-0.06
logP	1.3833
PSA	204.73
MR	161.557
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	218.13105
PM7_Total_Energy_ev	-6732.30543
PM7_Electronic_Energy_ev	-74187.98384
PM7_Dipole_Debye	14.65592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.622
PM7_LUMO_Energy_ev	-5.618
PM7_COSMO_Area_square_ang	509.88
PM7_COSMO_Volue_cubic_ang	679.29
PM7_Electron_Affinity_ev	5.618
PM7_Ionization_Energy_ev	13.622
PM7_Energy_Gap_ev	8.004
PM7_Global_Hardness_ev	4.002
PM7_Global_Softness_ev	0.24987506246876562
PM7_Chemical_Potential_ev	-9.62
PM7_Electronigativity_ev	9.62
PM7_Back_Donation_Energy_ev	-1.0005
PM7_Electrophilicity_ev	11.562268865567216
OPENEYE_Name	[(1~{R})-1-benzyl-2-[(2~{S})-2-[[(1~{S})-4-(diaminomethyleneammonio)-1-(4-oxo-3~{H}-quinazoline-2-carbonyl)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]-methyl-ammonium
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)c3nc4ccccc4c(=O)[nH]3)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)c1nc2ccccc2c(=O)[nH]1)CCC[NH]=C(N)N)Cc1ccccc1
InChI	1/C29H36N8O4/c1-32-22(17-18-9-3-2-4-10-18)28(41)37-16-8-14-23(37)27(40)35-21(13-7-15-33-29(30)31)24(38)25-34-20-12-6-5-11-19(20)26(39)36-25/h2-6,9-12,21-23,32H,7-8,13-17H2,1H3,(H,35,40)(H4,30,31,33)(H,34,36,39)/p+2/fC29H38N8O4/h32-33,35-36H,30-31H2/q+2
InChI_3D	1S/C29H37N8O4/c1-32-22(17-18-9-3-2-4-10-18)28(41)37-16-8-14-23(37)27(40)35-21(13-7-15-33-29(30)31)24(38)25-34-20-12-6-5-11-19(20)26(39)36-25/h2-6,9-12,21-23,32-33H,7-8,13-17,30-31H2,1H3,(H,35,40)(H,34,36,39)/p+1/t21-,22+,23-/m0/s1
AuxInfo	1/1/N:23,1,3,4,2,5,25,19,7,8,6,9,26,20,27,21,24,11,10,12,28,29,22,15,14,13,16,17,18,33,34,37,36,30,35,31,32,39,38,40,41/E:(3,4)(9,10)(30,31)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s14;;;;;s19;s19;s16s20;;s11;;s25;s25;s15s26;s17s24;s12d14;s13s14;s17s21s22;s18;s18;s16s28;d18s27;s23s29;d13;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s31;s33;s33;s34;s34;s35;s36;s37;s37;/rC:8.1127,6.6389,0;;7.6127,7.5049,0;7.6177,5.7699,0;0,1.0056,0;.8679,-.4977,0;6.6075,7.502,0;6.6125,5.767,0;.8679,1.5135,0;1.7371,0,0;6.1023,6.633,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;4.9888,1.8834,0;3.4882,3.7489,0;4.1052,5.6272,0;9.4887,2.0188,0;1.0063,4.408,0;1.5083,3.5414,0;1.6764,5.1503,0;2.4882,3.7486,0;4.0965,8.6272,0;5.1023,6.6301,0;6.9885,2.884,0;5.9885,2.8837,0;7.9885,2.8843,0;4.9885,2.8834,0;4.1023,6.6272,0;2.6012,1.5123,0;3.4748,.0023,0;2.5922,4.7478,0;8.989,1.1526,0;10.4887,2.0191,0;3.9885,2.8831,0;8.9885,2.8846,0;4.0994,7.6272,0;2.6037,-1.4989,0;5.855,1.3836,0;3.9879,4.6151,0;4.9727,5.1297,0;8.6127,6.6403,0;-.4326,-.2506,0;7.862,7.9383,0;7.8696,5.338,0;-.4337,1.2543,0;.8677,-.9977,0;6.3575,7.935,0;6.3651,5.3325,0;.8679,2.0135,0;.602,4.1139,0;.6719,4.7797,0;1.6627,3.0658,0;1.0516,3.3378,0;1.2716,5.4439,0;1.9251,5.584,0;2.5403,3.2513,0;4.5965,8.6286,0;3.5965,8.6257,0;4.095,9.1272,0;5.1008,7.1301,0;5.1038,6.1301,0;6.9883,3.384,0;6.9886,2.384,0;5.9883,3.3837,0;5.9886,2.3837,0;7.9883,3.3843,0;7.9886,2.3843,0;4.9883,3.3834,0;3.6023,6.6257,0;3.9078,-.2477,0;8.489,1.1524,0;9.2391,.7196,0;10.7389,1.5861,0;10.7386,2.4522,0;3.7386,2.45,0;9.2383,3.3177,0;3.5994,7.6257,0;4.5994,7.6287,0;
Duplicates	CHEMBL102919_s0_p0_t1;CHEMBL102919_s0_p7_t1;CHEMBL165326_p0_t1;CHEMBL165326_p7_t1;CHEMBL367647_s0_p0_t1;CHEMBL367647_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102919_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102919_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102919_s0_p0_t1.sdf