CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186753_p0 (2528627)

Formula C₂₅H₃₁N₃O

MW 389.54

InChIKey GVDQRHZTBDTQBI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.61

logP 4.0929

PSA 28.07

MR 130.431

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.22111

PM7_Total_Energy_ev -4342.41012

PM7_Electronic_Energy_ev -38310.54636

PM7_Dipole_Debye 3.8187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.69

PM7_LUMO_Energy_ev -0.159

PM7_COSMO_Area_square_ang 426.21

PM7_COSMO_Volue_cubic_ang 487.78

PM7_Electron_Affinity_ev 0.159

PM7_Ionization_Energy_ev 7.69

PM7_Energy_Gap_ev 7.531

PM7_Global_Hardness_ev 3.7655

PM7_Global_Softness_ev 0.2655689815429558

PM7_Chemical_Potential_ev -3.9245

PM7_Electronigativity_ev 3.9245

PM7_Back_Donation_Energy_ev -0.941375

PM7_Electrophilicity_ev 2.045106924711194

OPENEYE_Name 11-[3-(1-piperidyl)propoxy]-5,6,7,9-tetrahydroquinazolino[2,3-a][2]benzazepine

SMILES c1ccc2c(c1)C3=Nc4ccc(cc4CN3CCC2)OCCCN5CCCCC5

Canonical_SMILES C1CCN(CC1)CCCOc1ccc2c(c1)CN1C(=N2)c2ccccc2CCC1

InChI 1/C25H31N3O/c1-4-13-27(14-5-1)15-7-17-29-22-11-12-24-21(18-22)19-28-16-6-9-20-8-2-3-10-23(20)25(28)26-24/h2-3,8,10-12,18H,1,4-7,9,13-17,19H2

InChI_3D 1S/C25H31N3O/c1-4-13-27(14-5-1)15-7-17-29-22-11-12-24-21(18-22)19-28-16-6-9-20-8-2-3-10-23(20)25(28)26-24/h2-3,8,10-12,18H,1,4-7,9,13-17,19H2

AuxInfo 1/0/N:17,2,1,18,19,16,23,4,14,3,6,5,21,22,24,20,25,7,15,9,10,12,8,11,13,26,28,27,29/E:(4,5)(13,14)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d10;s6d7;s8;s9;s10;s14;;s17;s17;s16;s18;s19;;s23;s23;s11d13;s13s15s20;s21s22s24;s12s25;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:6.0501,8.8652,0;6.3448,9.8208,0;5.0751,8.6427,0;5.6647,10.5538,0;2.5981,6.5104,0;1.732,6.0104,0;.866,7.5104,0;4.395,9.3757,0;4.6897,10.3313,0;1.732,8.0104,0;2.5981,7.5104,0;.866,6.5104,0;3.4641,9.0104,0;4.1264,11.1576,0;1.732,9.0104,0;3.1292,11.2323,0;;-.8675,.4975,0;.8675,.4975,0;2.449,10.4992,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;3.4641,8.0104,0;2.5981,9.5104,0;0,2.0104,0;0,6.0104,0;6.3902,8.4987,0;6.8323,9.932,0;4.9278,8.1649,0;5.812,11.0316,0;3.0311,6.2604,0;1.7321,5.5104,0;.433,7.7604,0;4.0519,11.652,0;4.5918,11.3402,0;1.2396,8.9236,0;1.561,9.4802,0;2.6962,11.4823,0;3.2766,11.7101,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;1.9836,10.3166,0;2.1674,10.9124,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;

Duplicates CHEMBL5186753_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186753_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186753_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186753_p0.sdf

Formula	C₂₅H₃₁N₃O
MW	389.54
InChIKey	GVDQRHZTBDTQBI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.61
logP	4.0929
PSA	28.07
MR	130.431
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.22111
PM7_Total_Energy_ev	-4342.41012
PM7_Electronic_Energy_ev	-38310.54636
PM7_Dipole_Debye	3.8187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.69
PM7_LUMO_Energy_ev	-0.159
PM7_COSMO_Area_square_ang	426.21
PM7_COSMO_Volue_cubic_ang	487.78
PM7_Electron_Affinity_ev	0.159
PM7_Ionization_Energy_ev	7.69
PM7_Energy_Gap_ev	7.531
PM7_Global_Hardness_ev	3.7655
PM7_Global_Softness_ev	0.2655689815429558
PM7_Chemical_Potential_ev	-3.9245
PM7_Electronigativity_ev	3.9245
PM7_Back_Donation_Energy_ev	-0.941375
PM7_Electrophilicity_ev	2.045106924711194
OPENEYE_Name	11-[3-(1-piperidyl)propoxy]-5,6,7,9-tetrahydroquinazolino[2,3-a][2]benzazepine
SMILES	c1ccc2c(c1)C3=Nc4ccc(cc4CN3CCC2)OCCCN5CCCCC5
Canonical_SMILES	C1CCN(CC1)CCCOc1ccc2c(c1)CN1C(=N2)c2ccccc2CCC1
InChI	1/C25H31N3O/c1-4-13-27(14-5-1)15-7-17-29-22-11-12-24-21(18-22)19-28-16-6-9-20-8-2-3-10-23(20)25(28)26-24/h2-3,8,10-12,18H,1,4-7,9,13-17,19H2
InChI_3D	1S/C25H31N3O/c1-4-13-27(14-5-1)15-7-17-29-22-11-12-24-21(18-22)19-28-16-6-9-20-8-2-3-10-23(20)25(28)26-24/h2-3,8,10-12,18H,1,4-7,9,13-17,19H2
AuxInfo	1/0/N:17,2,1,18,19,16,23,4,14,3,6,5,21,22,24,20,25,7,15,9,10,12,8,11,13,26,28,27,29/E:(4,5)(13,14)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d10;s6d7;s8;s9;s10;s14;;s17;s17;s16;s18;s19;;s23;s23;s11d13;s13s15s20;s21s22s24;s12s25;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:6.0501,8.8652,0;6.3448,9.8208,0;5.0751,8.6427,0;5.6647,10.5538,0;2.5981,6.5104,0;1.732,6.0104,0;.866,7.5104,0;4.395,9.3757,0;4.6897,10.3313,0;1.732,8.0104,0;2.5981,7.5104,0;.866,6.5104,0;3.4641,9.0104,0;4.1264,11.1576,0;1.732,9.0104,0;3.1292,11.2323,0;;-.8675,.4975,0;.8675,.4975,0;2.449,10.4992,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;3.4641,8.0104,0;2.5981,9.5104,0;0,2.0104,0;0,6.0104,0;6.3902,8.4987,0;6.8323,9.932,0;4.9278,8.1649,0;5.812,11.0316,0;3.0311,6.2604,0;1.7321,5.5104,0;.433,7.7604,0;4.0519,11.652,0;4.5918,11.3402,0;1.2396,8.9236,0;1.561,9.4802,0;2.6962,11.4823,0;3.2766,11.7101,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;1.9836,10.3166,0;2.1674,10.9124,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;
Duplicates	CHEMBL5186753_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186753_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186753_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186753_p0.sdf