CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105822_p0_t0 (6065)

Formula C₂₅H₂₇N₃

MW 369.51

InChIKey VJJIQSGCAFPHBN-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.77

logP 6.3154

PSA 54.17

MR 119.178

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.4247

PM7_Total_Energy_ev -3993.41509

PM7_Electronic_Energy_ev -34762.04749

PM7_Dipole_Debye 4.86601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.291

PM7_LUMO_Energy_ev -0.594

PM7_COSMO_Area_square_ang 415.93

PM7_COSMO_Volue_cubic_ang 481.32

PM7_Electron_Affinity_ev 0.594

PM7_Ionization_Energy_ev 8.291

PM7_Energy_Gap_ev 7.697

PM7_Global_Hardness_ev 3.8485

PM7_Global_Softness_ev 0.2598414966870209

PM7_Chemical_Potential_ev -4.4425

PM7_Electronigativity_ev 4.4425

PM7_Back_Donation_Energy_ev -0.962125

PM7_Electrophilicity_ev 2.564090717162531

OPENEYE_Name 6-[4-(10~{H}-acridin-9-ylideneamino)phenyl]hexan-1-amine

SMILES c1ccc2c(c1)c(=Nc3ccc(cc3)CCCCCCN)c4ccccc4[nH]2

Canonical_SMILES NCCCCCCc1ccc(cc1)N=c1c2ccccc2[nH]c2c1cccc2

InChI 1/C25H27N3/c26-18-8-2-1-3-9-19-14-16-20(17-15-19)27-25-21-10-4-6-12-23(21)28-24-13-7-5-11-22(24)25/h4-7,10-17H,1-3,8-9,18,26H2,(H,27,28)/f/h28H

InChI_3D 1S/C25H27N3/c26-18-8-2-1-3-9-19-14-16-20(17-15-19)27-25-21-10-4-6-12-23(21)28-24-13-7-5-11-22(24)25/h4-7,10-17H,1-3,8-9,18,26H2,(H,27,28)

AuxInfo 1/1/N:22,23,21,1,2,3,4,24,20,5,6,11,12,7,8,9,10,25,15,16,13,14,17,18,19,28,26,27/E:(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)(21,22)(23,24)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;s8;s3;s4;d5;d6;s7d8;s9d10;d11s13;d12s14;s13s14;s15;s20;s21;s22;s23;s24;s16d19;s17s18;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;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;4.9845,2.6406,0;4.113,4.1409,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;4.1097,3.1357,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;6.7128,4.6479,0;7.5775,5.1502,0;8.4421,5.6525,0;9.3068,6.1548,0;10.1715,6.6571,0;11.0362,7.1595,0;2.5965,2.2567,0;2.6038,-1.5046,0;11.9009,7.6618,0;-.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;4.9873,2.1407,0;3.68,4.391,0;.8677,-2.0033,0;4.3417,-2.0068,0;6.4616,5.0802,0;6.9639,4.2156,0;7.3263,5.5826,0;7.8286,4.7179,0;8.191,6.0849,0;8.6933,5.2202,0;9.558,5.7225,0;9.0557,6.5872,0;10.4227,6.2248,0;9.9204,7.0895,0;11.2874,6.7271,0;10.7851,7.5918,0;2.6033,-2.0046,0;12.3346,7.4129,0;11.8996,8.1618,0;

Duplicates CHEMBL105822_p0_t0;CHEMBL1204321_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105822_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105822_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105822_p0_t0.sdf

Formula	C₂₅H₂₇N₃
MW	369.51
InChIKey	VJJIQSGCAFPHBN-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.77
logP	6.3154
PSA	54.17
MR	119.178
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.4247
PM7_Total_Energy_ev	-3993.41509
PM7_Electronic_Energy_ev	-34762.04749
PM7_Dipole_Debye	4.86601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.291
PM7_LUMO_Energy_ev	-0.594
PM7_COSMO_Area_square_ang	415.93
PM7_COSMO_Volue_cubic_ang	481.32
PM7_Electron_Affinity_ev	0.594
PM7_Ionization_Energy_ev	8.291
PM7_Energy_Gap_ev	7.697
PM7_Global_Hardness_ev	3.8485
PM7_Global_Softness_ev	0.2598414966870209
PM7_Chemical_Potential_ev	-4.4425
PM7_Electronigativity_ev	4.4425
PM7_Back_Donation_Energy_ev	-0.962125
PM7_Electrophilicity_ev	2.564090717162531
OPENEYE_Name	6-[4-(10~{H}-acridin-9-ylideneamino)phenyl]hexan-1-amine
SMILES	c1ccc2c(c1)c(=Nc3ccc(cc3)CCCCCCN)c4ccccc4[nH]2
Canonical_SMILES	NCCCCCCc1ccc(cc1)N=c1c2ccccc2[nH]c2c1cccc2
InChI	1/C25H27N3/c26-18-8-2-1-3-9-19-14-16-20(17-15-19)27-25-21-10-4-6-12-23(21)28-24-13-7-5-11-22(24)25/h4-7,10-17H,1-3,8-9,18,26H2,(H,27,28)/f/h28H
InChI_3D	1S/C25H27N3/c26-18-8-2-1-3-9-19-14-16-20(17-15-19)27-25-21-10-4-6-12-23(21)28-24-13-7-5-11-22(24)25/h4-7,10-17H,1-3,8-9,18,26H2,(H,27,28)
AuxInfo	1/1/N:22,23,21,1,2,3,4,24,20,5,6,11,12,7,8,9,10,25,15,16,13,14,17,18,19,28,26,27/E:(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)(21,22)(23,24)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;s8;s3;s4;d5;d6;s7d8;s9d10;d11s13;d12s14;s13s14;s15;s20;s21;s22;s23;s24;s16d19;s17s18;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;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;4.9845,2.6406,0;4.113,4.1409,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;4.1097,3.1357,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;6.7128,4.6479,0;7.5775,5.1502,0;8.4421,5.6525,0;9.3068,6.1548,0;10.1715,6.6571,0;11.0362,7.1595,0;2.5965,2.2567,0;2.6038,-1.5046,0;11.9009,7.6618,0;-.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;4.9873,2.1407,0;3.68,4.391,0;.8677,-2.0033,0;4.3417,-2.0068,0;6.4616,5.0802,0;6.9639,4.2156,0;7.3263,5.5826,0;7.8286,4.7179,0;8.191,6.0849,0;8.6933,5.2202,0;9.558,5.7225,0;9.0557,6.5872,0;10.4227,6.2248,0;9.9204,7.0895,0;11.2874,6.7271,0;10.7851,7.5918,0;2.6033,-2.0046,0;12.3346,7.4129,0;11.8996,8.1618,0;
Duplicates	CHEMBL105822_p0_t0;CHEMBL1204321_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105822_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105822_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105822_p0_t0.sdf