CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188914 (103194)

Formula C₁₈H₁₅N₃O₂

MW 305.34

InChIKey AQDZAHJUWYRHGM-BDGWVKIONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.9279

PSA 73.99

MR 94.8306

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.77274

PM7_Total_Energy_ev -3562.37226

PM7_Electronic_Energy_ev -26295.1383

PM7_Dipole_Debye 5.19058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 313.23

PM7_COSMO_Volue_cubic_ang 352.27

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 7.961

PM7_Global_Hardness_ev 3.9805

PM7_Global_Softness_ev 0.25122472051249845

PM7_Chemical_Potential_ev -4.6665

PM7_Electronigativity_ev 4.6665

PM7_Back_Donation_Energy_ev -0.995125

PM7_Electrophilicity_ev 2.73536267428715

OPENEYE_Name (3~{R})-3-(1~{H}-indol-3-ylmethyl)-3,4-dihydro-1~{H}-1,4-benzodiazepine-2,5-dione

SMILES c1ccc2c(c1)c(c[nH]2)CC3C(=O)Nc4ccccc4C(=O)N3

Canonical_SMILES O=C1Nc2ccccc2C(=O)N[C@@H]1Cc1c[nH]c2c1cccc2

InChI 1/C18H15N3O2/c22-17-13-6-2-4-8-15(13)20-18(23)16(21-17)9-11-10-19-14-7-3-1-5-12(11)14/h1-8,10,16,19H,9H2,(H,20,23)(H,21,22)/f/h20-21H

InChI_3D 1S/C18H15N3O2/c22-17-13-6-2-4-8-15(13)20-18(23)16(21-17)9-11-10-19-14-7-3-1-5-12(11)14/h1-8,10,16,19H,9H2,(H,20,23)(H,21,22)/t16-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,18,9,12,10,11,13,14,17,15,16,19,20,21,22,23/F:m/rA:38cCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;d9s10;d7s10;d8s11;s11;;s16;s12s17;s9s13;s14s16;s15s17;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s18;s19;s20;s21;/rC:4.1657,5.9793,0;;4.9989,6.5426,0;-.2322,.9784,0;4.2394,4.9814,0;.9648,-.2906,0;5.9059,6.1081,0;.5003,1.6662,0;6.4221,3.5385,0;5.1369,4.5405,0;1.6906,.4013,0;5.4155,3.5726,0;5.9712,5.1045,0;1.4584,1.3796,0;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;4.8006,2.784,0;6.7654,4.4852,0;2.0794,2.1743,0;3.5069,.4226,0;2.6132,-1.0242,0;3.5119,3.0868,0;3.7157,6.1974,0;-.3639,-.3429,0;4.962,7.0413,0;-.711,1.1223,0;3.825,4.7016,0;1.081,-.7769,0;6.3201,6.3881,0;.3855,2.1528,0;6.7021,3.1243,0;4.1769,1.1908,0;5.1949,2.4766,0;4.4063,3.0914,0;7.2458,4.6235,0;1.8587,2.6229,0;3.9003,.114,0;

Duplicates ChEBI188914;ChEBI192693

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188914.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188914.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188914.sdf

Formula	C₁₈H₁₅N₃O₂
MW	305.34
InChIKey	AQDZAHJUWYRHGM-BDGWVKIONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.9279
PSA	73.99
MR	94.8306
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.77274
PM7_Total_Energy_ev	-3562.37226
PM7_Electronic_Energy_ev	-26295.1383
PM7_Dipole_Debye	5.19058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	313.23
PM7_COSMO_Volue_cubic_ang	352.27
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	7.961
PM7_Global_Hardness_ev	3.9805
PM7_Global_Softness_ev	0.25122472051249845
PM7_Chemical_Potential_ev	-4.6665
PM7_Electronigativity_ev	4.6665
PM7_Back_Donation_Energy_ev	-0.995125
PM7_Electrophilicity_ev	2.73536267428715
OPENEYE_Name	(3~{R})-3-(1~{H}-indol-3-ylmethyl)-3,4-dihydro-1~{H}-1,4-benzodiazepine-2,5-dione
SMILES	c1ccc2c(c1)c(c[nH]2)CC3C(=O)Nc4ccccc4C(=O)N3
Canonical_SMILES	O=C1Nc2ccccc2C(=O)N[C@@H]1Cc1c[nH]c2c1cccc2
InChI	1/C18H15N3O2/c22-17-13-6-2-4-8-15(13)20-18(23)16(21-17)9-11-10-19-14-7-3-1-5-12(11)14/h1-8,10,16,19H,9H2,(H,20,23)(H,21,22)/f/h20-21H
InChI_3D	1S/C18H15N3O2/c22-17-13-6-2-4-8-15(13)20-18(23)16(21-17)9-11-10-19-14-7-3-1-5-12(11)14/h1-8,10,16,19H,9H2,(H,20,23)(H,21,22)/t16-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,18,9,12,10,11,13,14,17,15,16,19,20,21,22,23/F:m/rA:38cCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;d9s10;d7s10;d8s11;s11;;s16;s12s17;s9s13;s14s16;s15s17;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s18;s19;s20;s21;/rC:4.1657,5.9793,0;;4.9989,6.5426,0;-.2322,.9784,0;4.2394,4.9814,0;.9648,-.2906,0;5.9059,6.1081,0;.5003,1.6662,0;6.4221,3.5385,0;5.1369,4.5405,0;1.6906,.4013,0;5.4155,3.5726,0;5.9712,5.1045,0;1.4584,1.3796,0;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;4.8006,2.784,0;6.7654,4.4852,0;2.0794,2.1743,0;3.5069,.4226,0;2.6132,-1.0242,0;3.5119,3.0868,0;3.7157,6.1974,0;-.3639,-.3429,0;4.962,7.0413,0;-.711,1.1223,0;3.825,4.7016,0;1.081,-.7769,0;6.3201,6.3881,0;.3855,2.1528,0;6.7021,3.1243,0;4.1769,1.1908,0;5.1949,2.4766,0;4.4063,3.0914,0;7.2458,4.6235,0;1.8587,2.6229,0;3.9003,.114,0;
Duplicates	ChEBI188914;ChEBI192693
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188914.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188914.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188914.sdf