CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03865 (4159)

Formula C₂₁H₁₇ClN₃O

MW 362.84

InChIKey FEKRWNWZMOSVBX-WERZPFRHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 6.1592

PSA 88.06

MR 108.43

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 183.03166

PM7_Total_Energy_ev -3923.03186

PM7_Electronic_Energy_ev -29917.01067

PM7_Dipole_Debye 17.59346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.28

PM7_LUMO_Energy_ev -4.358

PM7_COSMO_Area_square_ang 369.47

PM7_COSMO_Volue_cubic_ang 414.57

PM7_Electron_Affinity_ev 4.358

PM7_Ionization_Energy_ev 11.28

PM7_Energy_Gap_ev 6.922

PM7_Global_Hardness_ev 3.461

PM7_Global_Softness_ev 0.2889338341519792

PM7_Chemical_Potential_ev -7.819

PM7_Electronigativity_ev 7.819

PM7_Back_Donation_Energy_ev -0.86525

PM7_Electrophilicity_ev 8.832239381681594

OPENEYE_Name [amino-[6-chloro-2-(2-hydroxy-3-phenyl-phenyl)-1~{H}-indol-5-yl]methylene]ammonium

SMILES c1ccc(cc1)c2cccc(c2O)c3cc4cc(c(cc4[nH]3)Cl)C(=[NH2+])N

Canonical_SMILES Oc1c(cccc1c1ccccc1)c1[nH]c2c(c1)cc(c(c2)Cl)C(=[NH2])N

InChI 1/C21H16ClN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,(H3,23,24)/p+1/fC21H17ClN3O/h23-24H2/q+1

InChI_3D 1S/C21H17ClN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,23-24H2

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,16,19,17,20,18,21,26,23,24,22,25/E:(2,3)(5,6)(23,24)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;d9s10;d5s6;s7s13;d8;s9;d11s12;d14s15;s11d16;d10s15;s16;s17s20;s21;d21;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s23;s23;s24;s24;s25;/rC:7.3117,-2.9587,0;6.3117,-2.9675,0;7.809,-2.0911,0;5.7858,1.3745,0;5.8039,-2.1,0;7.3013,-1.2236,0;6.2909,.5114,0;4.7858,1.3744,0;.868,-.4978,0;2.6938,-.3125,0;.868,1.5138,0;1.736,-.0012,0;6.2961,-1.2236,0;5.791,-.3606,0;4.2858,.5024,0;;1.736,1.0058,0;4.7859,-.3696,0;0,1.0058,0;3.2858,.5023,0;-.8653,-.5013,0;2.6938,1.3169,0;-1.732,-.0025,0;-.8639,-1.5013,0;4.2885,-1.2371,0;-.8675,1.5032,0;7.5642,-3.3902,0;6.0649,-3.4024,0;8.309,-2.0889,0;6.0345,1.8083,0;5.3039,-2.1045,0;7.5499,-.7898,0;6.7909,.5137,0;4.5351,1.807,0;.8677,-.9978,0;2.8483,-.788,0;.868,2.0138,0;2.8483,1.7924,0;-1.7328,.4975,0;-2.1647,-.2531,0;-1.2965,-1.7519,0;-.4305,-1.7506,0;3.7885,-1.2386,0;

Duplicates DB03865

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03865.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03865.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03865.sdf

Formula	C₂₁H₁₇ClN₃O
MW	362.84
InChIKey	FEKRWNWZMOSVBX-WERZPFRHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	6.1592
PSA	88.06
MR	108.43
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	183.03166
PM7_Total_Energy_ev	-3923.03186
PM7_Electronic_Energy_ev	-29917.01067
PM7_Dipole_Debye	17.59346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.28
PM7_LUMO_Energy_ev	-4.358
PM7_COSMO_Area_square_ang	369.47
PM7_COSMO_Volue_cubic_ang	414.57
PM7_Electron_Affinity_ev	4.358
PM7_Ionization_Energy_ev	11.28
PM7_Energy_Gap_ev	6.922
PM7_Global_Hardness_ev	3.461
PM7_Global_Softness_ev	0.2889338341519792
PM7_Chemical_Potential_ev	-7.819
PM7_Electronigativity_ev	7.819
PM7_Back_Donation_Energy_ev	-0.86525
PM7_Electrophilicity_ev	8.832239381681594
OPENEYE_Name	[amino-[6-chloro-2-(2-hydroxy-3-phenyl-phenyl)-1~{H}-indol-5-yl]methylene]ammonium
SMILES	c1ccc(cc1)c2cccc(c2O)c3cc4cc(c(cc4[nH]3)Cl)C(=[NH2+])N
Canonical_SMILES	Oc1c(cccc1c1ccccc1)c1[nH]c2c(c1)cc(c(c2)Cl)C(=[NH2])N
InChI	1/C21H16ClN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,(H3,23,24)/p+1/fC21H17ClN3O/h23-24H2/q+1
InChI_3D	1S/C21H17ClN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,23-24H2
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,16,19,17,20,18,21,26,23,24,22,25/E:(2,3)(5,6)(23,24)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;d9s10;d5s6;s7s13;d8;s9;d11s12;d14s15;s11d16;d10s15;s16;s17s20;s21;d21;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s23;s23;s24;s24;s25;/rC:7.3117,-2.9587,0;6.3117,-2.9675,0;7.809,-2.0911,0;5.7858,1.3745,0;5.8039,-2.1,0;7.3013,-1.2236,0;6.2909,.5114,0;4.7858,1.3744,0;.868,-.4978,0;2.6938,-.3125,0;.868,1.5138,0;1.736,-.0012,0;6.2961,-1.2236,0;5.791,-.3606,0;4.2858,.5024,0;;1.736,1.0058,0;4.7859,-.3696,0;0,1.0058,0;3.2858,.5023,0;-.8653,-.5013,0;2.6938,1.3169,0;-1.732,-.0025,0;-.8639,-1.5013,0;4.2885,-1.2371,0;-.8675,1.5032,0;7.5642,-3.3902,0;6.0649,-3.4024,0;8.309,-2.0889,0;6.0345,1.8083,0;5.3039,-2.1045,0;7.5499,-.7898,0;6.7909,.5137,0;4.5351,1.807,0;.8677,-.9978,0;2.8483,-.788,0;.868,2.0138,0;2.8483,1.7924,0;-1.7328,.4975,0;-2.1647,-.2531,0;-1.2965,-1.7519,0;-.4305,-1.7506,0;3.7885,-1.2386,0;
Duplicates	DB03865
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03865.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03865.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03865.sdf