CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08683 (8305)

Formula C₂₄H₁₅N₃O₃

MW 393.4

InChIKey OTPNDVKVEAIXTI-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 30

Number_Rings 8

Number_Bonds 52

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.3631

PSA 69.02

MR 117.024

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.38529

PM7_Total_Energy_ev -4592.94401

PM7_Electronic_Energy_ev -39921.36685

PM7_Dipole_Debye 7.45414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.186

PM7_LUMO_Energy_ev -1.367

PM7_COSMO_Area_square_ang 349.64

PM7_COSMO_Volue_cubic_ang 419.44

PM7_Electron_Affinity_ev 1.367

PM7_Ionization_Energy_ev 8.186

PM7_Energy_Gap_ev 6.819

PM7_Global_Hardness_ev 3.4095

PM7_Global_Softness_ev 0.2932981375568265

PM7_Chemical_Potential_ev -4.7765

PM7_Electronigativity_ev 4.7765

PM7_Back_Donation_Energy_ev -0.852375

PM7_Electrophilicity_ev 3.345791501686464

OPENEYE_Name (15~{S},18~{R})-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione

SMILES c1ccc2c(c1)c3c4c(c5c6ccccc6n7c5c3n2C8CCC7O8)C(=O)NC4=O

Canonical_SMILES O=c1[nH]c(=O)c2c1c1c3c4c2c2ccccc2n4[C@@H]2O[C@H](n3c3c1cccc3)CC2

InChI 1/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)/f/h25H

InChI_3D 1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)/t15-,16+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,21,22,9,10,15,16,23,24,11,12,13,14,17,18,19,20,27,25,26,28,29,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)(28,29)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d11;d12s13;d7s9;d8s10;s11;s12d17;s13;s14;;s21;s21;s22;s15s17s23;s16s18s24;s19s20;d19;d20;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s24;s27;/rC:.1116,1.001,0;7.539,.9829,0;;7.6436,-.0172,0;1.0347,1.4021,0;6.6195,1.395,0;.8115,-.6,0;6.8288,-.6052,0;1.8413,.8082,0;5.8108,.8021,0;2.8211,1.0098,0;4.8306,1.0098,0;3.3228,1.8811,0;4.33,1.8775,0;1.7297,-.1928,0;5.9155,-.198,0;3.3215,.1348,0;4.3299,.136,0;3.0086,2.8377,0;4.642,2.8377,0;3.3052,-2.6041,0;4.3147,-2.6041,0;2.9933,-1.6439,0;4.6267,-1.6439,0;2.6913,-.6615,0;4.9666,-.6549,0;3.8252,3.4311,0;2.057,3.1452,0;5.5931,3.1467,0;3.8099,-1.0505,0;-.2907,1.298,0;7.9439,1.2762,0;-.4583,-.2,0;8.1,-.2214,0;1.0908,1.8989,0;6.5668,1.8922,0;.7568,-1.097,0;6.8801,-1.1026,0;3.3575,-3.1014,0;2.8161,-2.708,0;4.8038,-2.7081,0;4.2624,-3.1014,0;2.5165,-1.7946,0;5.1009,-1.8024,0;3.8252,3.9311,0;

Duplicates DB08683

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08683.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08683.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08683.sdf

Formula	C₂₄H₁₅N₃O₃
MW	393.4
InChIKey	OTPNDVKVEAIXTI-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	30
Number_Rings	8
Number_Bonds	52
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.3631
PSA	69.02
MR	117.024
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.38529
PM7_Total_Energy_ev	-4592.94401
PM7_Electronic_Energy_ev	-39921.36685
PM7_Dipole_Debye	7.45414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.186
PM7_LUMO_Energy_ev	-1.367
PM7_COSMO_Area_square_ang	349.64
PM7_COSMO_Volue_cubic_ang	419.44
PM7_Electron_Affinity_ev	1.367
PM7_Ionization_Energy_ev	8.186
PM7_Energy_Gap_ev	6.819
PM7_Global_Hardness_ev	3.4095
PM7_Global_Softness_ev	0.2932981375568265
PM7_Chemical_Potential_ev	-4.7765
PM7_Electronigativity_ev	4.7765
PM7_Back_Donation_Energy_ev	-0.852375
PM7_Electrophilicity_ev	3.345791501686464
OPENEYE_Name	(15~{S},18~{R})-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione
SMILES	c1ccc2c(c1)c3c4c(c5c6ccccc6n7c5c3n2C8CCC7O8)C(=O)NC4=O
Canonical_SMILES	O=c1[nH]c(=O)c2c1c1c3c4c2c2ccccc2n4[C@@H]2O[C@H](n3c3c1cccc3)CC2
InChI	1/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)/f/h25H
InChI_3D	1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)/t15-,16+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,21,22,9,10,15,16,23,24,11,12,13,14,17,18,19,20,27,25,26,28,29,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)(28,29)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d11;d12s13;d7s9;d8s10;s11;s12d17;s13;s14;;s21;s21;s22;s15s17s23;s16s18s24;s19s20;d19;d20;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s24;s27;/rC:.1116,1.001,0;7.539,.9829,0;;7.6436,-.0172,0;1.0347,1.4021,0;6.6195,1.395,0;.8115,-.6,0;6.8288,-.6052,0;1.8413,.8082,0;5.8108,.8021,0;2.8211,1.0098,0;4.8306,1.0098,0;3.3228,1.8811,0;4.33,1.8775,0;1.7297,-.1928,0;5.9155,-.198,0;3.3215,.1348,0;4.3299,.136,0;3.0086,2.8377,0;4.642,2.8377,0;3.3052,-2.6041,0;4.3147,-2.6041,0;2.9933,-1.6439,0;4.6267,-1.6439,0;2.6913,-.6615,0;4.9666,-.6549,0;3.8252,3.4311,0;2.057,3.1452,0;5.5931,3.1467,0;3.8099,-1.0505,0;-.2907,1.298,0;7.9439,1.2762,0;-.4583,-.2,0;8.1,-.2214,0;1.0908,1.8989,0;6.5668,1.8922,0;.7568,-1.097,0;6.8801,-1.1026,0;3.3575,-3.1014,0;2.8161,-2.708,0;4.8038,-2.7081,0;4.2624,-3.1014,0;2.5165,-1.7946,0;5.1009,-1.8024,0;3.8252,3.9311,0;
Duplicates	DB08683
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08683.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08683.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08683.sdf