CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00475_p0_t0 (494)

Formula C₁₆H₁₄ClN₃O

MW 299.76

InChIKey ANTSCNMPPGJYLG-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 2.6274

PSA 56.98

MR 92.5392

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.05293

PM7_Total_Energy_ev -3272.34736

PM7_Electronic_Energy_ev -23620.09429

PM7_Dipole_Debye 4.28261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -0.706

PM7_COSMO_Area_square_ang 306.29

PM7_COSMO_Volue_cubic_ang 342.95

PM7_Electron_Affinity_ev 0.706

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 7.93

PM7_Global_Hardness_ev 3.965

PM7_Global_Softness_ev 0.25220680958385877

PM7_Chemical_Potential_ev -4.671

PM7_Electronigativity_ev 4.671

PM7_Back_Donation_Energy_ev -0.99125

PM7_Electrophilicity_ev 2.75135447667087

OPENEYE_Name 7-chloro-~{N}-methyl-4-oxido-5-phenyl-3~{H}-1,4-benzodiazepin-4-ium-2-amine

SMILES c1ccc(cc1)C2=[N+](CC(=Nc3c2cc(cc3)Cl)NC)[O-]

Canonical_SMILES CNC1=Nc2ccc(cc2C(=[N](C1)O)c1ccccc1)Cl

InChI 1/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H15ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3,(H,18,19)

AuxInfo 1/1/N:16,1,2,3,4,5,7,6,8,15,9,12,10,11,14,13,21,19,17,18,20/E:(3,4)(5,6)/F:m/E:m/CRV:20.5/rA:35nCCCCCCCCCCCCCCCCNN+NO-ClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;s14;;s11d14;d13s15;s14s16;s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s16;s19;/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;4.5083,3.1717,0;2.0794,2.1743,0;3.5069,.4226,0;3.5119,3.0868,0;4.2937,-.1946,0;-.7278,-.6857,0;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;4.4659,3.6699,0;4.5508,2.6735,0;5.0065,3.2142,0;3.2261,3.497,0;

Duplicates DB00475_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00475_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00475_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00475_p0_t0.sdf

Formula	C₁₆H₁₄ClN₃O
MW	299.76
InChIKey	ANTSCNMPPGJYLG-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	2.6274
PSA	56.98
MR	92.5392
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.05293
PM7_Total_Energy_ev	-3272.34736
PM7_Electronic_Energy_ev	-23620.09429
PM7_Dipole_Debye	4.28261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-0.706
PM7_COSMO_Area_square_ang	306.29
PM7_COSMO_Volue_cubic_ang	342.95
PM7_Electron_Affinity_ev	0.706
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	7.93
PM7_Global_Hardness_ev	3.965
PM7_Global_Softness_ev	0.25220680958385877
PM7_Chemical_Potential_ev	-4.671
PM7_Electronigativity_ev	4.671
PM7_Back_Donation_Energy_ev	-0.99125
PM7_Electrophilicity_ev	2.75135447667087
OPENEYE_Name	7-chloro-~{N}-methyl-4-oxido-5-phenyl-3~{H}-1,4-benzodiazepin-4-ium-2-amine
SMILES	c1ccc(cc1)C2=[N+](CC(=Nc3c2cc(cc3)Cl)NC)[O-]
Canonical_SMILES	CNC1=Nc2ccc(cc2C(=[N](C1)O)c1ccccc1)Cl
InChI	1/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H15ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3,(H,18,19)
AuxInfo	1/1/N:16,1,2,3,4,5,7,6,8,15,9,12,10,11,14,13,21,19,17,18,20/E:(3,4)(5,6)/F:m/E:m/CRV:20.5/rA:35nCCCCCCCCCCCCCCCCNN+NO-ClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;s14;;s11d14;d13s15;s14s16;s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s16;s19;/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;4.5083,3.1717,0;2.0794,2.1743,0;3.5069,.4226,0;3.5119,3.0868,0;4.2937,-.1946,0;-.7278,-.6857,0;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;4.4659,3.6699,0;4.5508,2.6735,0;5.0065,3.2142,0;3.2261,3.497,0;
Duplicates	DB00475_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00475_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00475_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00475_p0_t0.sdf