CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04982 (5306)

Formula C₁₉H₁₉N₃O₃

MW 337.38

InChIKey JACAAXNEHGBPOQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 2.4977

PSA 77.15

MR 102.464

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.1536

PM7_Total_Energy_ev -4033.19955

PM7_Electronic_Energy_ev -31924.32311

PM7_Dipole_Debye 6.58087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.47

PM7_LUMO_Energy_ev -0.531

PM7_COSMO_Area_square_ang 340.11

PM7_COSMO_Volue_cubic_ang 394.22

PM7_Electron_Affinity_ev 0.531

PM7_Ionization_Energy_ev 8.47

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -4.5005

PM7_Electronigativity_ev 4.5005

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 2.551265933996725

OPENEYE_Name 1-[(8~{R})-5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone

SMILES c1cc(ccc1C2=NN(C(Cc3c2cc4c(c3)OCO4)C)C(=O)C)N

Canonical_SMILES Nc1ccc(cc1)C1=NN(C(=O)C)[C@@H](Cc2c1cc1OCOc1c2)C

InChI 1/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3

InChI_3D 1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3/t11-/m1/s1

AuxInfo 1/0/N:19,18,1,2,3,4,15,6,5,16,17,14,7,9,10,8,12,11,13,22,20,21,23,25,24/E:(3,4)(5,6)/rA:44cCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;s7s8;;s9;;s15;s14;s17;d13;s14s17s20;s10;d14;s11s16;s12s16;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s22;s22;/rC:1.0673,3.5233,0;2.7596,3.1407,0;1.2889,4.5037,0;2.9812,4.1212,0;3.0824,1.0133,0;3.0721,-.9979,0;1.8037,2.8467,0;2.2095,.5106,0;2.2086,-.4935,0;2.247,4.8077,0;3.9513,.5033,0;3.9447,-.5014,0;1.4179,1.1398,0;-1,-.0022,0;1.4196,-1.126,0;5.4942,-.0094,0;.4362,-.9081,0;-1.5019,.8627,0;.443,-2.6581,0;.4333,.9124,0;;2.4675,5.7831,0;-1.4981,-.8693,0;4.909,.8073,0;4.8983,-.8184,0;.59,3.3742,0;3.1263,2.8009,0;.9207,4.842,0;3.4591,4.2682,0;3.0845,1.5133,0;3.0693,-1.4979,0;1.8117,-1.4363,0;1.2049,-1.5776,0;5.868,.3227,0;5.8636,-.3464,0;-.0511,-1.0201,0;-1.9344,.6117,0;-1.0695,1.1137,0;-1.7529,1.2952,0;.943,-2.6561,0;-.057,-2.66,0;.445,-3.1581,0;2.1002,6.1224,0;2.945,5.9314,0;

Duplicates DB04982

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04982.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04982.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04982.sdf

Formula	C₁₉H₁₉N₃O₃
MW	337.38
InChIKey	JACAAXNEHGBPOQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	2.4977
PSA	77.15
MR	102.464
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.1536
PM7_Total_Energy_ev	-4033.19955
PM7_Electronic_Energy_ev	-31924.32311
PM7_Dipole_Debye	6.58087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.47
PM7_LUMO_Energy_ev	-0.531
PM7_COSMO_Area_square_ang	340.11
PM7_COSMO_Volue_cubic_ang	394.22
PM7_Electron_Affinity_ev	0.531
PM7_Ionization_Energy_ev	8.47
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-4.5005
PM7_Electronigativity_ev	4.5005
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	2.551265933996725
OPENEYE_Name	1-[(8~{R})-5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone
SMILES	c1cc(ccc1C2=NN(C(Cc3c2cc4c(c3)OCO4)C)C(=O)C)N
Canonical_SMILES	Nc1ccc(cc1)C1=NN(C(=O)C)[C@@H](Cc2c1cc1OCOc1c2)C
InChI	1/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3
InChI_3D	1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3/t11-/m1/s1
AuxInfo	1/0/N:19,18,1,2,3,4,15,6,5,16,17,14,7,9,10,8,12,11,13,22,20,21,23,25,24/E:(3,4)(5,6)/rA:44cCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;s7s8;;s9;;s15;s14;s17;d13;s14s17s20;s10;d14;s11s16;s12s16;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s22;s22;/rC:1.0673,3.5233,0;2.7596,3.1407,0;1.2889,4.5037,0;2.9812,4.1212,0;3.0824,1.0133,0;3.0721,-.9979,0;1.8037,2.8467,0;2.2095,.5106,0;2.2086,-.4935,0;2.247,4.8077,0;3.9513,.5033,0;3.9447,-.5014,0;1.4179,1.1398,0;-1,-.0022,0;1.4196,-1.126,0;5.4942,-.0094,0;.4362,-.9081,0;-1.5019,.8627,0;.443,-2.6581,0;.4333,.9124,0;;2.4675,5.7831,0;-1.4981,-.8693,0;4.909,.8073,0;4.8983,-.8184,0;.59,3.3742,0;3.1263,2.8009,0;.9207,4.842,0;3.4591,4.2682,0;3.0845,1.5133,0;3.0693,-1.4979,0;1.8117,-1.4363,0;1.2049,-1.5776,0;5.868,.3227,0;5.8636,-.3464,0;-.0511,-1.0201,0;-1.9344,.6117,0;-1.0695,1.1137,0;-1.7529,1.2952,0;.943,-2.6561,0;-.057,-2.66,0;.445,-3.1581,0;2.1002,6.1224,0;2.945,5.9314,0;
Duplicates	DB04982
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04982.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04982.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04982.sdf