CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102072_s0_p0_t0 (2236)

Formula C₂₄H₃₂N₄

MW 376.54

InChIKey DNXDHQPPTXLGCE-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 5.3415

PSA 53.65

MR 125.049

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.55773

PM7_Total_Energy_ev -4123.99959

PM7_Electronic_Energy_ev -40849.55807

PM7_Dipole_Debye 5.57523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.807

PM7_LUMO_Energy_ev 0.257

PM7_COSMO_Area_square_ang 384.04

PM7_COSMO_Volue_cubic_ang 497.09

PM7_Electron_Affinity_ev -0.257

PM7_Ionization_Energy_ev 7.807

PM7_Energy_Gap_ev 8.064

PM7_Global_Hardness_ev 4.032

PM7_Global_Softness_ev 0.24801587301587302

PM7_Chemical_Potential_ev -3.775

PM7_Electronigativity_ev 3.775

PM7_Back_Donation_Energy_ev -1.008

PM7_Electrophilicity_ev 1.7671906001984128

OPENEYE_Name ~{N}'-[(6~{a}~{S},8~{S},13~{S},13~{a}~{S})-6~{a},8,13-trimethyl-8,13~{a}-dihydro-7~{H}-quinolino[4,3-b][1]benzazepin-6-yl]butane-1,4-diamine

SMILES c1ccc2c(c1)C3C(C(=N2)NCCCCN)(CC(c4ccccc4N3C)C)C

Canonical_SMILES NCCCCNC1=Nc2ccccc2[C@H]2[C@]1(C)C[C@H](C)c1c(N2C)cccc1

InChI 1/C24H32N4/c1-17-16-24(2)22(28(3)21-13-7-5-10-18(17)21)19-11-4-6-12-20(19)27-23(24)26-15-9-8-14-25/h4-7,10-13,17,22H,8-9,14-16,25H2,1-3H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H32N4/c1-17-16-24(2)22(28(3)21-13-7-5-10-18(17)21)19-11-4-6-12-20(19)27-23(24)26-15-9-8-14-25/h4-7,10-13,17,22H,8-9,14-16,25H2,1-3H3,(H,26,27)/t17-,22-,24-/m0/s1

AuxInfo 1/1/N:18,19,20,1,2,3,4,21,22,6,5,7,8,23,24,14,15,10,9,11,12,16,13,17,27,28,25,26/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s10s14;s9;s13s14s16;s15;s17;;;s21;s21;s22;s11d13;s12s16s20;s23;s13s24;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s27;s28;/rC:;5.6229,1.2274,0;-.5,-.866,0;4.7966,1.7907,0;1,0,0;5.5481,.2302,0;0,-1.7321,0;3.8956,1.3568,0;1.5,-.866,0;4.6472,-.2037,0;1,-1.7321,0;3.8209,.3596,0;2.5,-2.5981,0;3.9888,-1.8811,0;4.7219,-1.2009,0;2.5,-.866,0;3,-1.7321,0;5.5969,-2.7165,0;2,-1.7321,0;1.675,1.3477,0;1.5,-6.0622,0;2,-5.1962,0;1,-6.9282,0;2.5,-4.3301,0;1.5,-2.5981,0;2.8653,.0648,0;.5,-7.7942,0;3,-3.4641,0;-.25,.433,0;6.0733,1.4443,0;-1,-.866,0;4.834,2.2893,0;1.25,.433,0;5.9612,-.0515,0;-.25,-2.1651,0;3.4825,1.6385,0;4.4019,-2.1628,0;3.8062,-2.3465,0;5.1997,-1.0535,0;2.9986,-.8287,0;6.0299,-2.4665,0;5.1639,-2.9665,0;5.8469,-3.1495,0;2,-1.2321,0;2,-2.2321,0;1.5,-1.7321,0;1.3085,1.0076,0;2.0416,1.6878,0;1.335,1.7142,0;1.933,-6.3122,0;1.067,-5.8122,0;2.433,-5.4462,0;1.567,-4.9462,0;1.433,-7.1782,0;.567,-6.6782,0;2.933,-4.5801,0;2.067,-4.0801,0;.75,-8.2272,0;0,-7.7942,0;3.5,-3.4641,0;

Duplicates CHEMBL102072_s0_p0_t0;CHEMBL1795027_m1_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102072_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102072_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102072_s0_p0_t0.sdf

Formula	C₂₄H₃₂N₄
MW	376.54
InChIKey	DNXDHQPPTXLGCE-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	5.3415
PSA	53.65
MR	125.049
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.55773
PM7_Total_Energy_ev	-4123.99959
PM7_Electronic_Energy_ev	-40849.55807
PM7_Dipole_Debye	5.57523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.807
PM7_LUMO_Energy_ev	0.257
PM7_COSMO_Area_square_ang	384.04
PM7_COSMO_Volue_cubic_ang	497.09
PM7_Electron_Affinity_ev	-0.257
PM7_Ionization_Energy_ev	7.807
PM7_Energy_Gap_ev	8.064
PM7_Global_Hardness_ev	4.032
PM7_Global_Softness_ev	0.24801587301587302
PM7_Chemical_Potential_ev	-3.775
PM7_Electronigativity_ev	3.775
PM7_Back_Donation_Energy_ev	-1.008
PM7_Electrophilicity_ev	1.7671906001984128
OPENEYE_Name	~{N}'-[(6~{a}~{S},8~{S},13~{S},13~{a}~{S})-6~{a},8,13-trimethyl-8,13~{a}-dihydro-7~{H}-quinolino[4,3-b][1]benzazepin-6-yl]butane-1,4-diamine
SMILES	c1ccc2c(c1)C3C(C(=N2)NCCCCN)(CC(c4ccccc4N3C)C)C
Canonical_SMILES	NCCCCNC1=Nc2ccccc2[C@H]2[C@]1(C)C[C@H](C)c1c(N2C)cccc1
InChI	1/C24H32N4/c1-17-16-24(2)22(28(3)21-13-7-5-10-18(17)21)19-11-4-6-12-20(19)27-23(24)26-15-9-8-14-25/h4-7,10-13,17,22H,8-9,14-16,25H2,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H32N4/c1-17-16-24(2)22(28(3)21-13-7-5-10-18(17)21)19-11-4-6-12-20(19)27-23(24)26-15-9-8-14-25/h4-7,10-13,17,22H,8-9,14-16,25H2,1-3H3,(H,26,27)/t17-,22-,24-/m0/s1
AuxInfo	1/1/N:18,19,20,1,2,3,4,21,22,6,5,7,8,23,24,14,15,10,9,11,12,16,13,17,27,28,25,26/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s10s14;s9;s13s14s16;s15;s17;;;s21;s21;s22;s11d13;s12s16s20;s23;s13s24;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s27;s28;/rC:;5.6229,1.2274,0;-.5,-.866,0;4.7966,1.7907,0;1,0,0;5.5481,.2302,0;0,-1.7321,0;3.8956,1.3568,0;1.5,-.866,0;4.6472,-.2037,0;1,-1.7321,0;3.8209,.3596,0;2.5,-2.5981,0;3.9888,-1.8811,0;4.7219,-1.2009,0;2.5,-.866,0;3,-1.7321,0;5.5969,-2.7165,0;2,-1.7321,0;1.675,1.3477,0;1.5,-6.0622,0;2,-5.1962,0;1,-6.9282,0;2.5,-4.3301,0;1.5,-2.5981,0;2.8653,.0648,0;.5,-7.7942,0;3,-3.4641,0;-.25,.433,0;6.0733,1.4443,0;-1,-.866,0;4.834,2.2893,0;1.25,.433,0;5.9612,-.0515,0;-.25,-2.1651,0;3.4825,1.6385,0;4.4019,-2.1628,0;3.8062,-2.3465,0;5.1997,-1.0535,0;2.9986,-.8287,0;6.0299,-2.4665,0;5.1639,-2.9665,0;5.8469,-3.1495,0;2,-1.2321,0;2,-2.2321,0;1.5,-1.7321,0;1.3085,1.0076,0;2.0416,1.6878,0;1.335,1.7142,0;1.933,-6.3122,0;1.067,-5.8122,0;2.433,-5.4462,0;1.567,-4.9462,0;1.433,-7.1782,0;.567,-6.6782,0;2.933,-4.5801,0;2.067,-4.0801,0;.75,-8.2272,0;0,-7.7942,0;3.5,-3.4641,0;
Duplicates	CHEMBL102072_s0_p0_t0;CHEMBL1795027_m1_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102072_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102072_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102072_s0_p0_t0.sdf