CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100019_s0_p0_t0 (20)

Formula C₂₃H₃₀N₄

MW 362.52

InChIKey NYKAPLZWGRSGEZ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 5

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 3.56

logP 4.9514

PSA 53.65

MR 120.242

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.06217

PM7_Total_Energy_ev -3973.91509

PM7_Electronic_Energy_ev -37758.97858

PM7_Dipole_Debye 2.38505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.857

PM7_LUMO_Energy_ev 0.131

PM7_COSMO_Area_square_ang 376.18

PM7_COSMO_Volue_cubic_ang 466.63

PM7_Electron_Affinity_ev -0.131

PM7_Ionization_Energy_ev 7.857

PM7_Energy_Gap_ev 7.988

PM7_Global_Hardness_ev 3.994

PM7_Global_Softness_ev 0.25037556334501754

PM7_Chemical_Potential_ev -3.863

PM7_Electronigativity_ev 3.863

PM7_Back_Donation_Energy_ev -0.9985

PM7_Electrophilicity_ev 1.868148347521282

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

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

Canonical_SMILES NCCCNC1=Nc2ccccc2[C@H]2[C@@]1(C)C[C@H](C)c1c(N2C)cccc1

InChI 1/C23H30N4/c1-16-15-23(2)21(27(3)20-12-7-5-9-17(16)20)18-10-4-6-11-19(18)26-22(23)25-14-8-13-24/h4-7,9-12,16,21H,8,13-15,24H2,1-3H3,(H,25,26)/f/h25H

InChI_3D 1S/C23H30N4/c1-16-15-23(2)21(27(3)20-12-7-5-9-17(16)20)18-10-4-6-11-19(18)26-22(23)25-14-8-13-24/h4-7,9-12,16,21H,8,13-15,24H2,1-3H3,(H,25,26)/t16-,21-,23+/m0/s1

AuxInfo 1/1/N:18,19,20,1,2,3,4,21,6,5,7,8,22,23,14,15,10,9,11,12,16,13,17,26,27,24,25/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s10s14;s9;s13s14s16;s15;s17;;;s21;s21;s11d13;s12s16s20;s22;s13s23;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;s26;s26;s27;/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;2,-5.1962,0;1.5,-6.0622,0;2.5,-4.3301,0;1.5,-2.5981,0;2.8653,.0648,0;1,-6.9282,0;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;2.433,-5.4462,0;1.567,-4.9462,0;1.067,-5.8122,0;1.933,-6.3122,0;2.933,-4.5801,0;2.067,-4.0801,0;.5,-6.9282,0;1.25,-7.3612,0;3.5,-3.4641,0;

Duplicates CHEMBL100019_s0_p0_t0;CHEMBL1794831_m1_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100019_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100019_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100019_s0_p0_t0.sdf

Formula	C₂₃H₃₀N₄
MW	362.52
InChIKey	NYKAPLZWGRSGEZ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	5
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	3.56
logP	4.9514
PSA	53.65
MR	120.242
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.06217
PM7_Total_Energy_ev	-3973.91509
PM7_Electronic_Energy_ev	-37758.97858
PM7_Dipole_Debye	2.38505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.857
PM7_LUMO_Energy_ev	0.131
PM7_COSMO_Area_square_ang	376.18
PM7_COSMO_Volue_cubic_ang	466.63
PM7_Electron_Affinity_ev	-0.131
PM7_Ionization_Energy_ev	7.857
PM7_Energy_Gap_ev	7.988
PM7_Global_Hardness_ev	3.994
PM7_Global_Softness_ev	0.25037556334501754
PM7_Chemical_Potential_ev	-3.863
PM7_Electronigativity_ev	3.863
PM7_Back_Donation_Energy_ev	-0.9985
PM7_Electrophilicity_ev	1.868148347521282
OPENEYE_Name	~{N}'-[(6~{a}~{R},8~{S},13~{a}~{S})-6~{a},8,13-trimethyl-8,13~{a}-dihydro-7~{H}-quinolino[4,3-b][1]benzazepin-6-yl]propane-1,3-diamine
SMILES	c1ccc2c(c1)C3C(C(=N2)NCCCN)(CC(c4ccccc4N3C)C)C
Canonical_SMILES	NCCCNC1=Nc2ccccc2[C@H]2[C@@]1(C)C[C@H](C)c1c(N2C)cccc1
InChI	1/C23H30N4/c1-16-15-23(2)21(27(3)20-12-7-5-9-17(16)20)18-10-4-6-11-19(18)26-22(23)25-14-8-13-24/h4-7,9-12,16,21H,8,13-15,24H2,1-3H3,(H,25,26)/f/h25H
InChI_3D	1S/C23H30N4/c1-16-15-23(2)21(27(3)20-12-7-5-9-17(16)20)18-10-4-6-11-19(18)26-22(23)25-14-8-13-24/h4-7,9-12,16,21H,8,13-15,24H2,1-3H3,(H,25,26)/t16-,21-,23+/m0/s1
AuxInfo	1/1/N:18,19,20,1,2,3,4,21,6,5,7,8,22,23,14,15,10,9,11,12,16,13,17,26,27,24,25/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s10s14;s9;s13s14s16;s15;s17;;;s21;s21;s11d13;s12s16s20;s22;s13s23;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;s26;s26;s27;/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;2,-5.1962,0;1.5,-6.0622,0;2.5,-4.3301,0;1.5,-2.5981,0;2.8653,.0648,0;1,-6.9282,0;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;2.433,-5.4462,0;1.567,-4.9462,0;1.067,-5.8122,0;1.933,-6.3122,0;2.933,-4.5801,0;2.067,-4.0801,0;.5,-6.9282,0;1.25,-7.3612,0;3.5,-3.4641,0;
Duplicates	CHEMBL100019_s0_p0_t0;CHEMBL1794831_m1_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100019_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100019_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100019_s0_p0_t0.sdf