CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111629_s0_p7 (12687)

Formula C₂₃H₂₆N₃O₂

MW 376.48

InChIKey RSQBDFOKCMYLMX-FZHZDDPFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 6.0308

PSA 90.37

MR 116.109

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.39655

PM7_Total_Energy_ev -4318.87738

PM7_Electronic_Energy_ev -35041.88152

PM7_Dipole_Debye 34.3131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.531

PM7_LUMO_Energy_ev -4.942

PM7_COSMO_Area_square_ang 418.71

PM7_COSMO_Volue_cubic_ang 468.43

PM7_Electron_Affinity_ev 4.942

PM7_Ionization_Energy_ev 10.531

PM7_Energy_Gap_ev 5.589

PM7_Global_Hardness_ev 2.7945

PM7_Global_Softness_ev 0.3578457684737878

PM7_Chemical_Potential_ev -7.7365

PM7_Electronigativity_ev 7.7365

PM7_Back_Donation_Energy_ev -0.698625

PM7_Electrophilicity_ev 10.709148729647522

OPENEYE_Name [amino-[6-[[3-(1-ethylpropoxy)phenyl]carbamoyl]-2-naphthyl]methylene]ammonium

SMILES c1cc(cc(c1)OC(CC)CC)NC(=O)c2ccc3cc(ccc3c2)C(=[NH2+])N

Canonical_SMILES CCC(Oc1cccc(c1)NC(=O)c1ccc2c(c1)ccc(c2)C(=[NH2])N)CC

InChI 1/C23H25N3O2/c1-3-20(4-2)28-21-7-5-6-19(14-21)26-23(27)18-11-9-15-12-17(22(24)25)10-8-16(15)13-18/h5-14,20H,3-4H2,1-2H3,(H3,24,25)(H,26,27)/p+1/fC23H26N3O2/h26H,24-25H2/q+1

InChI_3D 1S/C23H26N3O2/c1-3-20(4-2)28-21-7-5-6-19(14-21)26-23(27)18-11-9-15-12-17(22(24)25)10-8-16(15)13-18/h5-14,20H,3-4,24-25H2,1-2H3,(H,26,27)

AuxInfo 1/1/N:19,20,21,22,1,6,7,2,3,4,5,8,9,10,11,12,13,14,15,23,16,17,18,24,25,26,27,28/E:(1,2)(3,4)(24,25)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;s1;;;;s3s8;s2s9d11;s4d8;s5d9;s6d10;d7s10;s13;s14;;;s19;s20;s21s22;d17;s17;s15s18;d18;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s24;/rC:6.7193,4.8876,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;5.8556,4.3836,0;7.5907,4.3865,0;.8679,-.4978,0;2.6012,1.5124,0;6.7258,2.8824,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;5.8544,3.3835,0;7.5984,3.3814,0;-.8653,-.5012,0;4.9888,1.8833,0;10.9836,1.2801,0;10.3443,4.3771,0;10.4821,2.1453,0;9.4791,3.8756,0;9.9806,3.0105,0;-.8639,-1.5012,0;-1.732,-.0025,0;4.9885,2.8833,0;5.855,1.3835,0;9.1154,2.509,0;6.7178,5.3876,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;5.4222,4.6328,0;8.0226,4.6385,0;.8677,-.9978,0;2.5999,2.0124,0;6.7252,2.3824,0;11.4162,1.5309,0;10.551,1.0294,0;11.2343,.8476,0;10.595,3.9445,0;10.0935,4.8097,0;10.7769,4.6279,0;10.0495,1.8946,0;10.9147,2.396,0;9.0465,3.6249,0;9.2284,4.3082,0;10.4132,3.2612,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;4.5555,3.1332,0;-.4305,-1.7506,0;

Duplicates CHEMBL111629_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111629_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111629_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111629_s0_p7.sdf

Formula	C₂₃H₂₆N₃O₂
MW	376.48
InChIKey	RSQBDFOKCMYLMX-FZHZDDPFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	6.0308
PSA	90.37
MR	116.109
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.39655
PM7_Total_Energy_ev	-4318.87738
PM7_Electronic_Energy_ev	-35041.88152
PM7_Dipole_Debye	34.3131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.531
PM7_LUMO_Energy_ev	-4.942
PM7_COSMO_Area_square_ang	418.71
PM7_COSMO_Volue_cubic_ang	468.43
PM7_Electron_Affinity_ev	4.942
PM7_Ionization_Energy_ev	10.531
PM7_Energy_Gap_ev	5.589
PM7_Global_Hardness_ev	2.7945
PM7_Global_Softness_ev	0.3578457684737878
PM7_Chemical_Potential_ev	-7.7365
PM7_Electronigativity_ev	7.7365
PM7_Back_Donation_Energy_ev	-0.698625
PM7_Electrophilicity_ev	10.709148729647522
OPENEYE_Name	[amino-[6-[[3-(1-ethylpropoxy)phenyl]carbamoyl]-2-naphthyl]methylene]ammonium
SMILES	c1cc(cc(c1)OC(CC)CC)NC(=O)c2ccc3cc(ccc3c2)C(=[NH2+])N
Canonical_SMILES	CCC(Oc1cccc(c1)NC(=O)c1ccc2c(c1)ccc(c2)C(=[NH2])N)CC
InChI	1/C23H25N3O2/c1-3-20(4-2)28-21-7-5-6-19(14-21)26-23(27)18-11-9-15-12-17(22(24)25)10-8-16(15)13-18/h5-14,20H,3-4H2,1-2H3,(H3,24,25)(H,26,27)/p+1/fC23H26N3O2/h26H,24-25H2/q+1
InChI_3D	1S/C23H26N3O2/c1-3-20(4-2)28-21-7-5-6-19(14-21)26-23(27)18-11-9-15-12-17(22(24)25)10-8-16(15)13-18/h5-14,20H,3-4,24-25H2,1-2H3,(H,26,27)
AuxInfo	1/1/N:19,20,21,22,1,6,7,2,3,4,5,8,9,10,11,12,13,14,15,23,16,17,18,24,25,26,27,28/E:(1,2)(3,4)(24,25)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;s1;;;;s3s8;s2s9d11;s4d8;s5d9;s6d10;d7s10;s13;s14;;;s19;s20;s21s22;d17;s17;s15s18;d18;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s24;/rC:6.7193,4.8876,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;5.8556,4.3836,0;7.5907,4.3865,0;.8679,-.4978,0;2.6012,1.5124,0;6.7258,2.8824,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;5.8544,3.3835,0;7.5984,3.3814,0;-.8653,-.5012,0;4.9888,1.8833,0;10.9836,1.2801,0;10.3443,4.3771,0;10.4821,2.1453,0;9.4791,3.8756,0;9.9806,3.0105,0;-.8639,-1.5012,0;-1.732,-.0025,0;4.9885,2.8833,0;5.855,1.3835,0;9.1154,2.509,0;6.7178,5.3876,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;5.4222,4.6328,0;8.0226,4.6385,0;.8677,-.9978,0;2.5999,2.0124,0;6.7252,2.3824,0;11.4162,1.5309,0;10.551,1.0294,0;11.2343,.8476,0;10.595,3.9445,0;10.0935,4.8097,0;10.7769,4.6279,0;10.0495,1.8946,0;10.9147,2.396,0;9.0465,3.6249,0;9.2284,4.3082,0;10.4132,3.2612,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;4.5555,3.1332,0;-.4305,-1.7506,0;
Duplicates	CHEMBL111629_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111629_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111629_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111629_s0_p7.sdf