CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12027 (9760)

Formula C₂₁H₂₀N₄

MW 328.42

InChIKey CEGSUKYESLWKJP-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 5.1071

PSA 52.74

MR 104.237

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.96738

PM7_Total_Energy_ev -3592.99859

PM7_Electronic_Energy_ev -27214.57482

PM7_Dipole_Debye 5.97571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.633

PM7_LUMO_Energy_ev -0.316

PM7_COSMO_Area_square_ang 370.31

PM7_COSMO_Volue_cubic_ang 406.8

PM7_Electron_Affinity_ev 0.316

PM7_Ionization_Energy_ev 7.633

PM7_Energy_Gap_ev 7.317

PM7_Global_Hardness_ev 3.6585

PM7_Global_Softness_ev 0.2733360666940003

PM7_Chemical_Potential_ev -3.9745

PM7_Electronigativity_ev 3.9745

PM7_Back_Donation_Energy_ev -0.914625

PM7_Electrophilicity_ev 2.158897123137898

OPENEYE_Name ~{N}1-[2-(1~{H}-indol-3-yl)ethyl]-~{N}4-(4-pyridyl)benzene-1,4-diamine

SMILES c1ccc2c(c1)c(c[nH]2)CCNc3ccc(cc3)Nc4ccncc4

Canonical_SMILES n1ccc(cc1)Nc1ccc(cc1)NCCc1c[nH]c2c1cccc2

InChI 1/C21H20N4/c1-2-4-21-20(3-1)16(15-24-21)9-14-23-17-5-7-18(8-6-17)25-19-10-12-22-13-11-19/h1-8,10-13,15,23-24H,9,14H2,(H,22,25)/f/h25H

InChI_3D 1S/C21H20N4/c1-2-4-21-20(3-1)16(15-24-21)9-14-23-17-5-7-18(8-6-17)25-19-10-12-22-13-11-19/h1-8,10-13,15,23-24H,9,14H2,(H,22,25)

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,20,9,10,11,12,21,13,15,18,17,19,14,16,22,25,23,24/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d9;s10;;d3;d13s14;d4s14;s5d6;s7d8;s9d10;s15;s20;s11d12;s13s16;s17s19;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s23;s24;s25;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.2945,-4.4526,0;2.5838,-5.6136,0;1.9672,-3.7056,0;3.2565,-4.8666,0;1.7229,-7.8594,0;.0728,-8.3955,0;2.0335,-8.8154,0;.3834,-9.3515,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;1.6062,-5.4028,0;2.9515,-3.9088,0;.7442,-7.6543,0;3.0028,-1.2636,0;3.3117,-2.2146,0;1.3653,-9.5663,0;2.6938,1.3169,0;.4352,-6.7032,0;3.6207,-3.1657,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;.8053,-4.3493,0;2.7376,-6.0893,0;1.8113,-3.2305,0;3.7452,-4.972,0;2.057,-7.4874,0;-.4161,-8.2908,0;2.5229,-8.918,0;.0477,-9.7221,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;-.0539,-6.5992,0;4.1098,-3.2697,0;

Duplicates DB12027

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12027.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12027.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12027.sdf

Formula	C₂₁H₂₀N₄
MW	328.42
InChIKey	CEGSUKYESLWKJP-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	5.1071
PSA	52.74
MR	104.237
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.96738
PM7_Total_Energy_ev	-3592.99859
PM7_Electronic_Energy_ev	-27214.57482
PM7_Dipole_Debye	5.97571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.633
PM7_LUMO_Energy_ev	-0.316
PM7_COSMO_Area_square_ang	370.31
PM7_COSMO_Volue_cubic_ang	406.8
PM7_Electron_Affinity_ev	0.316
PM7_Ionization_Energy_ev	7.633
PM7_Energy_Gap_ev	7.317
PM7_Global_Hardness_ev	3.6585
PM7_Global_Softness_ev	0.2733360666940003
PM7_Chemical_Potential_ev	-3.9745
PM7_Electronigativity_ev	3.9745
PM7_Back_Donation_Energy_ev	-0.914625
PM7_Electrophilicity_ev	2.158897123137898
OPENEYE_Name	~{N}1-[2-(1~{H}-indol-3-yl)ethyl]-~{N}4-(4-pyridyl)benzene-1,4-diamine
SMILES	c1ccc2c(c1)c(c[nH]2)CCNc3ccc(cc3)Nc4ccncc4
Canonical_SMILES	n1ccc(cc1)Nc1ccc(cc1)NCCc1c[nH]c2c1cccc2
InChI	1/C21H20N4/c1-2-4-21-20(3-1)16(15-24-21)9-14-23-17-5-7-18(8-6-17)25-19-10-12-22-13-11-19/h1-8,10-13,15,23-24H,9,14H2,(H,22,25)/f/h25H
InChI_3D	1S/C21H20N4/c1-2-4-21-20(3-1)16(15-24-21)9-14-23-17-5-7-18(8-6-17)25-19-10-12-22-13-11-19/h1-8,10-13,15,23-24H,9,14H2,(H,22,25)
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,20,9,10,11,12,21,13,15,18,17,19,14,16,22,25,23,24/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d9;s10;;d3;d13s14;d4s14;s5d6;s7d8;s9d10;s15;s20;s11d12;s13s16;s17s19;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s23;s24;s25;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.2945,-4.4526,0;2.5838,-5.6136,0;1.9672,-3.7056,0;3.2565,-4.8666,0;1.7229,-7.8594,0;.0728,-8.3955,0;2.0335,-8.8154,0;.3834,-9.3515,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;1.6062,-5.4028,0;2.9515,-3.9088,0;.7442,-7.6543,0;3.0028,-1.2636,0;3.3117,-2.2146,0;1.3653,-9.5663,0;2.6938,1.3169,0;.4352,-6.7032,0;3.6207,-3.1657,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;.8053,-4.3493,0;2.7376,-6.0893,0;1.8113,-3.2305,0;3.7452,-4.972,0;2.057,-7.4874,0;-.4161,-8.2908,0;2.5229,-8.918,0;.0477,-9.7221,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;-.0539,-6.5992,0;4.1098,-3.2697,0;
Duplicates	DB12027
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12027.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12027.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12027.sdf