CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31912_t0 (9893)

Formula C₁₆H₁₃N₃O₃

MW 295.3

InChIKey GWUSZQUVEVMBPI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 2.3238

PSA 82.33

MR 90.1825

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.92671

PM7_Total_Energy_ev -3581.38894

PM7_Electronic_Energy_ev -25285.12501

PM7_Dipole_Debye 2.5041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.764

PM7_LUMO_Energy_ev -1.631

PM7_COSMO_Area_square_ang 297.12

PM7_COSMO_Volue_cubic_ang 333.85

PM7_Electron_Affinity_ev 1.631

PM7_Ionization_Energy_ev 9.764

PM7_Energy_Gap_ev 8.133

PM7_Global_Hardness_ev 4.0665

PM7_Global_Softness_ev 0.24591171769334808

PM7_Chemical_Potential_ev -5.6975

PM7_Electronigativity_ev 5.6975

PM7_Back_Donation_Energy_ev -1.016625

PM7_Electrophilicity_ev 3.9913323804254275

OPENEYE_Name 1-methyl-7-nitro-5-phenyl-3~{H}-1,4-benzodiazepin-2-one

SMILES c1ccc(cc1)C2=NCC(=O)N(c3c2cc(cc3)[N+](=O)[O-])C

Canonical_SMILES CN1C(=O)CN=C(c2c1ccc(c2)[N](=O)O)c1ccccc1

InChI 1/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3

InChI_3D 1S/C16H14N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,21,22)

AuxInfo 1/0/N:16,1,2,3,4,5,7,6,8,15,9,12,10,11,14,13,17,18,19,21,20,22/E:(3,4)(5,6)(21,22)/CRV:19.5/rA:35nCCCCCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;s14;;d13s15;s11s14s16;s12;s19;d14;d19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s16;/rC:2.6436,-3.7845,0;1.7707,-3.2966,0;3.5056,-3.2774,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;-.7278,-.6857,0;-.4979,-1.6589,0;3.5119,3.0868,0;-1.6856,-.3983,0;2.6491,-4.2844,0;1.3408,-3.5519,0;3.941,-3.5233,0;1.3232,-2.0475,0;3.9255,-2.0188,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;4.032,1.7982,0;4.1769,1.1908,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;

Duplicates ChEBI31912_t0;ChEBI31912_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31912_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31912_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31912_t0.sdf

Formula	C₁₆H₁₃N₃O₃
MW	295.3
InChIKey	GWUSZQUVEVMBPI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	2.3238
PSA	82.33
MR	90.1825
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.92671
PM7_Total_Energy_ev	-3581.38894
PM7_Electronic_Energy_ev	-25285.12501
PM7_Dipole_Debye	2.5041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.764
PM7_LUMO_Energy_ev	-1.631
PM7_COSMO_Area_square_ang	297.12
PM7_COSMO_Volue_cubic_ang	333.85
PM7_Electron_Affinity_ev	1.631
PM7_Ionization_Energy_ev	9.764
PM7_Energy_Gap_ev	8.133
PM7_Global_Hardness_ev	4.0665
PM7_Global_Softness_ev	0.24591171769334808
PM7_Chemical_Potential_ev	-5.6975
PM7_Electronigativity_ev	5.6975
PM7_Back_Donation_Energy_ev	-1.016625
PM7_Electrophilicity_ev	3.9913323804254275
OPENEYE_Name	1-methyl-7-nitro-5-phenyl-3~{H}-1,4-benzodiazepin-2-one
SMILES	c1ccc(cc1)C2=NCC(=O)N(c3c2cc(cc3)[N+](=O)[O-])C
Canonical_SMILES	CN1C(=O)CN=C(c2c1ccc(c2)[N](=O)O)c1ccccc1
InChI	1/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChI_3D	1S/C16H14N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,21,22)
AuxInfo	1/0/N:16,1,2,3,4,5,7,6,8,15,9,12,10,11,14,13,17,18,19,21,20,22/E:(3,4)(5,6)(21,22)/CRV:19.5/rA:35nCCCCCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;s14;;d13s15;s11s14s16;s12;s19;d14;d19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s16;/rC:2.6436,-3.7845,0;1.7707,-3.2966,0;3.5056,-3.2774,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;-.7278,-.6857,0;-.4979,-1.6589,0;3.5119,3.0868,0;-1.6856,-.3983,0;2.6491,-4.2844,0;1.3408,-3.5519,0;3.941,-3.5233,0;1.3232,-2.0475,0;3.9255,-2.0188,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;4.032,1.7982,0;4.1769,1.1908,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;
Duplicates	ChEBI31912_t0;ChEBI31912_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31912_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31912_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31912_t0.sdf