CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100901_p0 (949)

Formula C₂₄H₂₆N₄

MW 370.5

InChIKey TVCGWPPDVTTWRW-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 6.0714

PSA 76.96

MR 118.402

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.9999

PM7_Total_Energy_ev -4042.29601

PM7_Electronic_Energy_ev -34584.47919

PM7_Dipole_Debye 4.86397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.14

PM7_LUMO_Energy_ev -1.564

PM7_COSMO_Area_square_ang 407.78

PM7_COSMO_Volue_cubic_ang 472.9

PM7_Electron_Affinity_ev 1.564

PM7_Ionization_Energy_ev 8.14

PM7_Energy_Gap_ev 6.576

PM7_Global_Hardness_ev 3.288

PM7_Global_Softness_ev 0.30413625304136255

PM7_Chemical_Potential_ev -4.852

PM7_Electronigativity_ev 4.852

PM7_Back_Donation_Energy_ev -0.822

PM7_Electrophilicity_ev 3.5799732360097325

OPENEYE_Name 2-[2-[4-(acridin-9-ylamino)phenyl]ethyl]propane-1,3-diamine

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CCC(CN)CN

Canonical_SMILES NCC(CCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)CN

InChI 1/C24H26N4/c25-15-18(16-26)10-9-17-11-13-19(14-12-17)27-24-20-5-1-3-7-22(20)28-23-8-4-2-6-21(23)24/h1-8,11-14,18H,9-10,15-16,25-26H2,(H,27,28)/f/h27H

InChI_3D 1S/C24H26N4/c25-15-18(16-26)10-9-17-11-13-19(14-12-17)27-24-20-5-1-3-7-22(20)28-23-8-4-2-6-21(23)24/h1-8,11-14,18H,9-10,15-16,25-26H2,(H,27,28)

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,20,21,7,8,11,12,22,23,15,24,18,13,14,16,17,19,26,27,28,25/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(20,21)(22,23)(25,26)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;s20;;;s21s22s23;s16d17;s22;s23;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s26;s27;s27;s28;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;6.7128,4.6479,0;7.5775,5.1502,0;8.9445,4.7878,0;7.9398,6.5172,0;8.4421,5.6525,0;2.6038,-1.5046,0;9.4468,3.9232,0;7.4375,7.3819,0;2.5965,2.2567,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;6.4616,5.0802,0;6.9639,4.2156,0;7.3263,5.5826,0;7.8286,4.7179,0;8.5121,4.5367,0;9.3768,5.039,0;8.3722,6.7684,0;7.5075,6.2661,0;8.8745,5.9037,0;9.1979,3.4895,0;9.9468,3.9245,0;7.6864,7.8156,0;6.9375,7.3806,0;2.1628,2.5055,0;

Duplicates CHEMBL100901_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100901_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100901_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100901_p0.sdf

Formula	C₂₄H₂₆N₄
MW	370.5
InChIKey	TVCGWPPDVTTWRW-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	6.0714
PSA	76.96
MR	118.402
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.9999
PM7_Total_Energy_ev	-4042.29601
PM7_Electronic_Energy_ev	-34584.47919
PM7_Dipole_Debye	4.86397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.14
PM7_LUMO_Energy_ev	-1.564
PM7_COSMO_Area_square_ang	407.78
PM7_COSMO_Volue_cubic_ang	472.9
PM7_Electron_Affinity_ev	1.564
PM7_Ionization_Energy_ev	8.14
PM7_Energy_Gap_ev	6.576
PM7_Global_Hardness_ev	3.288
PM7_Global_Softness_ev	0.30413625304136255
PM7_Chemical_Potential_ev	-4.852
PM7_Electronigativity_ev	4.852
PM7_Back_Donation_Energy_ev	-0.822
PM7_Electrophilicity_ev	3.5799732360097325
OPENEYE_Name	2-[2-[4-(acridin-9-ylamino)phenyl]ethyl]propane-1,3-diamine
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CCC(CN)CN
Canonical_SMILES	NCC(CCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)CN
InChI	1/C24H26N4/c25-15-18(16-26)10-9-17-11-13-19(14-12-17)27-24-20-5-1-3-7-22(20)28-23-8-4-2-6-21(23)24/h1-8,11-14,18H,9-10,15-16,25-26H2,(H,27,28)/f/h27H
InChI_3D	1S/C24H26N4/c25-15-18(16-26)10-9-17-11-13-19(14-12-17)27-24-20-5-1-3-7-22(20)28-23-8-4-2-6-21(23)24/h1-8,11-14,18H,9-10,15-16,25-26H2,(H,27,28)
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,20,21,7,8,11,12,22,23,15,24,18,13,14,16,17,19,26,27,28,25/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(20,21)(22,23)(25,26)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;s20;;;s21s22s23;s16d17;s22;s23;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s26;s27;s27;s28;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;6.7128,4.6479,0;7.5775,5.1502,0;8.9445,4.7878,0;7.9398,6.5172,0;8.4421,5.6525,0;2.6038,-1.5046,0;9.4468,3.9232,0;7.4375,7.3819,0;2.5965,2.2567,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;6.4616,5.0802,0;6.9639,4.2156,0;7.3263,5.5826,0;7.8286,4.7179,0;8.5121,4.5367,0;9.3768,5.039,0;8.3722,6.7684,0;7.5075,6.2661,0;8.8745,5.9037,0;9.1979,3.4895,0;9.9468,3.9245,0;7.6864,7.8156,0;6.9375,7.3806,0;2.1628,2.5055,0;
Duplicates	CHEMBL100901_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100901_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100901_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100901_p0.sdf