CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01977_s0_p7 (2225)

Formula C₁₈H₁₆N₃O

MW 290.34

InChIKey AECPTICWHONWNW-FRIQWEOVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 4.4634

PSA 81.14

MR 90.389

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.02233

PM7_Total_Energy_ev -3273.98233

PM7_Electronic_Energy_ev -22797.07634

PM7_Dipole_Debye 25.79864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.735

PM7_LUMO_Energy_ev -4.942

PM7_COSMO_Area_square_ang 323.09

PM7_COSMO_Volue_cubic_ang 348.93

PM7_Electron_Affinity_ev 4.942

PM7_Ionization_Energy_ev 10.735

PM7_Energy_Gap_ev 5.793

PM7_Global_Hardness_ev 2.8965

PM7_Global_Softness_ev 0.34524426031417227

PM7_Chemical_Potential_ev -7.8385

PM7_Electronigativity_ev 7.8385

PM7_Back_Donation_Energy_ev -0.724125

PM7_Electrophilicity_ev 10.606263119281891

OPENEYE_Name [amino-[6-(phenylcarbamoyl)-2-naphthyl]methylene]ammonium

SMILES c1ccc(cc1)NC(=O)c2ccc3cc(ccc3c2)C(=[NH2+])N

Canonical_SMILES O=C(c1ccc2c(c1)ccc(c2)C(=[NH2])N)Nc1ccccc1

InChI 1/C18H15N3O/c19-17(20)14-8-6-13-11-15(9-7-12(13)10-14)18(22)21-16-4-2-1-3-5-16/h1-11H,(H3,19,20)(H,21,22)/p+1/fC18H16N3O/h21H,19-20H2/q+1

InChI_3D 1S/C18H16N3O/c19-17(20)14-8-6-13-11-15(9-7-12(13)10-14)18(22)21-16-4-2-1-3-5-16/h1-11H,19-20H2,(H,21,22)

AuxInfo 1/1/N:1,2,3,8,9,4,5,6,7,10,11,12,13,14,15,16,17,18,19,20,21,22/E:(2,3)(4,5)(19,20)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;;;s5s10;s4s11d12;s6d10;s7d11;d8s9;s14;s15;d17;s17;s16s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s20;s21;s19;/rC:6.9458,4.014,0;6.949,3.014,0;6.0811,4.5163,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;6.0786,2.5112,0;5.2107,4.0135,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;5.205,3.0084,0;-.8653,-.5012,0;4.3394,1.5081,0;-.8639,-1.5012,0;-1.732,-.0025,0;4.3391,2.5081,0;5.2056,1.0084,0;7.3787,4.2642,0;7.3824,2.7648,0;6.0817,5.0163,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;6.0802,2.0112,0;4.7783,4.2647,0;.8677,-.9978,0;2.5999,2.0124,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;3.906,2.758,0;-.4305,-1.7506,0;

Duplicates DB01977_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01977_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01977_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01977_s0_p7.sdf

Formula	C₁₈H₁₆N₃O
MW	290.34
InChIKey	AECPTICWHONWNW-FRIQWEOVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	4.4634
PSA	81.14
MR	90.389
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.02233
PM7_Total_Energy_ev	-3273.98233
PM7_Electronic_Energy_ev	-22797.07634
PM7_Dipole_Debye	25.79864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.735
PM7_LUMO_Energy_ev	-4.942
PM7_COSMO_Area_square_ang	323.09
PM7_COSMO_Volue_cubic_ang	348.93
PM7_Electron_Affinity_ev	4.942
PM7_Ionization_Energy_ev	10.735
PM7_Energy_Gap_ev	5.793
PM7_Global_Hardness_ev	2.8965
PM7_Global_Softness_ev	0.34524426031417227
PM7_Chemical_Potential_ev	-7.8385
PM7_Electronigativity_ev	7.8385
PM7_Back_Donation_Energy_ev	-0.724125
PM7_Electrophilicity_ev	10.606263119281891
OPENEYE_Name	[amino-[6-(phenylcarbamoyl)-2-naphthyl]methylene]ammonium
SMILES	c1ccc(cc1)NC(=O)c2ccc3cc(ccc3c2)C(=[NH2+])N
Canonical_SMILES	O=C(c1ccc2c(c1)ccc(c2)C(=[NH2])N)Nc1ccccc1
InChI	1/C18H15N3O/c19-17(20)14-8-6-13-11-15(9-7-12(13)10-14)18(22)21-16-4-2-1-3-5-16/h1-11H,(H3,19,20)(H,21,22)/p+1/fC18H16N3O/h21H,19-20H2/q+1
InChI_3D	1S/C18H16N3O/c19-17(20)14-8-6-13-11-15(9-7-12(13)10-14)18(22)21-16-4-2-1-3-5-16/h1-11H,19-20H2,(H,21,22)
AuxInfo	1/1/N:1,2,3,8,9,4,5,6,7,10,11,12,13,14,15,16,17,18,19,20,21,22/E:(2,3)(4,5)(19,20)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;;;s5s10;s4s11d12;s6d10;s7d11;d8s9;s14;s15;d17;s17;s16s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s20;s21;s19;/rC:6.9458,4.014,0;6.949,3.014,0;6.0811,4.5163,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;6.0786,2.5112,0;5.2107,4.0135,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;5.205,3.0084,0;-.8653,-.5012,0;4.3394,1.5081,0;-.8639,-1.5012,0;-1.732,-.0025,0;4.3391,2.5081,0;5.2056,1.0084,0;7.3787,4.2642,0;7.3824,2.7648,0;6.0817,5.0163,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;6.0802,2.0112,0;4.7783,4.2647,0;.8677,-.9978,0;2.5999,2.0124,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;3.906,2.758,0;-.4305,-1.7506,0;
Duplicates	DB01977_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01977_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01977_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01977_s0_p7.sdf