CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102072_s0_p0_t1 (2237)

Formula C₂₄H₃₄N₄

MW 378.56

InChIKey DNXDHQPPTXLGCE-IAFOMCPKNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 4

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 4.6409

PSA 66.76

MR 127.859

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 381.47164

PM7_Total_Energy_ev -4136.48207

PM7_Electronic_Energy_ev -41969.79061

PM7_Dipole_Debye 29.40293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.768

PM7_LUMO_Energy_ev -6.228

PM7_COSMO_Area_square_ang 387.22

PM7_COSMO_Volue_cubic_ang 501.55

PM7_Electron_Affinity_ev 6.228

PM7_Ionization_Energy_ev 12.768

PM7_Energy_Gap_ev 6.54

PM7_Global_Hardness_ev 3.27

PM7_Global_Softness_ev 0.3058103975535168

PM7_Chemical_Potential_ev -9.498

PM7_Electronigativity_ev 9.498

PM7_Back_Donation_Energy_ev -0.8175

PM7_Electrophilicity_ev 13.793884403669725

OPENEYE_Name (~{Z})-[(6~{a}~{S},8~{S},13~{S},13~{a}~{S})-6~{a},8,13-trimethyl-5,7,8,13~{a}-tetrahydroquinolino[4,3-b][1]benzazepin-6-ylidene]-(4-azaniumylbutyl)ammonium

SMILES c1ccc2c(c1)C(CC3(C(=[NH+]CCCC[NH3+])Nc4ccccc4C3N2C)C)C

Canonical_SMILES [NH3+]CCCC/[NH]=C/1Nc2ccccc2[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)/p+2/fC24H34N4/h25-27H/q+2

InChI_3D 1S/C24H33N4/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/h4-7,10-13,17,22,26-27H,8-9,14-16,25H2,1-3H3/p+1/b26-23-/t17-,22-,24-/m0/s1

AuxInfo 1/1/N:18,19,20,2,1,4,3,22,21,5,6,8,7,24,23,14,15,9,10,12,11,16,13,17,28,27,25,26/F:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s9s14;s10;s13s14s16;s15;s17;;;s21;s21;s22;s12s13;s11s16s20;w13s23;s24;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;s25;s27;s28;s28;s28;/rC:;1.6441,-5.5154,0;-.5,-.866,0;2.5451,-5.9493,0;1,0,0;1.5694,-4.5182,0;0,-1.7321,0;3.3713,-5.386,0;1.5,-.866,0;2.3956,-3.9549,0;1,-1.7321,0;3.2966,-4.3888,0;4.0481,-2.8282,0;3.2219,-1.3972,0;2.4888,-.717,0;2.3209,-2.9577,0;3.1472,-2.3944,0;3.3151,-.1537,0;2.2811,-1.8944,0;.6852,-3.396,0;6.6763,-3.1327,0;7.1102,-2.2317,0;5.7753,-2.6988,0;7.5441,-1.3308,0;4.1228,-3.8254,0;1.3653,-2.6629,0;4.8744,-2.2649,0;7.9779,-.4298,0;-.25,.433,0;1.231,-5.7971,0;-1,-.866,0;2.5825,-6.4479,0;1.25,.433,0;1.1189,-4.3013,0;-.25,-2.1651,0;3.8218,-5.6029,0;3.4719,-.9641,0;3.6997,-1.5445,0;2.3062,-.2515,0;2.7714,-3.1746,0;3.5967,-.5668,0;3.0334,.2595,0;3.7282,.128,0;2.5311,-1.4613,0;2.0311,-2.3274,0;1.8481,-1.6444,0;1.0517,-3.7361,0;.3186,-3.0559,0;.3451,-3.7625,0;6.4594,-3.5832,0;7.1268,-3.3496,0;7.5607,-2.4487,0;6.6597,-2.0148,0;5.9923,-2.2483,0;5.5584,-3.1493,0;7.9945,-1.5477,0;7.0936,-1.1138,0;4.5733,-4.0424,0;4.837,-1.7663,0;8.4284,-.6467,0;7.5275,-.2128,0;8.1949,.0207,0;

Duplicates CHEMBL102072_s0_p0_t1;CHEMBL102072_s0_p7_t0;CHEMBL102072_s0_p7_t1;CHEMBL1795027_m1_s0_p0_t1;CHEMBL1795027_m1_s0_p7_t0;CHEMBL1795027_m1_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102072_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102072_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102072_s0_p0_t1.sdf

Formula	C₂₄H₃₄N₄
MW	378.56
InChIKey	DNXDHQPPTXLGCE-IAFOMCPKNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	4
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	4.6409
PSA	66.76
MR	127.859
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	381.47164
PM7_Total_Energy_ev	-4136.48207
PM7_Electronic_Energy_ev	-41969.79061
PM7_Dipole_Debye	29.40293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.768
PM7_LUMO_Energy_ev	-6.228
PM7_COSMO_Area_square_ang	387.22
PM7_COSMO_Volue_cubic_ang	501.55
PM7_Electron_Affinity_ev	6.228
PM7_Ionization_Energy_ev	12.768
PM7_Energy_Gap_ev	6.54
PM7_Global_Hardness_ev	3.27
PM7_Global_Softness_ev	0.3058103975535168
PM7_Chemical_Potential_ev	-9.498
PM7_Electronigativity_ev	9.498
PM7_Back_Donation_Energy_ev	-0.8175
PM7_Electrophilicity_ev	13.793884403669725
OPENEYE_Name	(~{Z})-[(6~{a}~{S},8~{S},13~{S},13~{a}~{S})-6~{a},8,13-trimethyl-5,7,8,13~{a}-tetrahydroquinolino[4,3-b][1]benzazepin-6-ylidene]-(4-azaniumylbutyl)ammonium
SMILES	c1ccc2c(c1)C(CC3(C(=[NH+]CCCC[NH3+])Nc4ccccc4C3N2C)C)C
Canonical_SMILES	[NH3+]CCCC/[NH]=C/1Nc2ccccc2[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)/p+2/fC24H34N4/h25-27H/q+2
InChI_3D	1S/C24H33N4/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/h4-7,10-13,17,22,26-27H,8-9,14-16,25H2,1-3H3/p+1/b26-23-/t17-,22-,24-/m0/s1
AuxInfo	1/1/N:18,19,20,2,1,4,3,22,21,5,6,8,7,24,23,14,15,9,10,12,11,16,13,17,28,27,25,26/F:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s9s14;s10;s13s14s16;s15;s17;;;s21;s21;s22;s12s13;s11s16s20;w13s23;s24;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;s25;s27;s28;s28;s28;/rC:;1.6441,-5.5154,0;-.5,-.866,0;2.5451,-5.9493,0;1,0,0;1.5694,-4.5182,0;0,-1.7321,0;3.3713,-5.386,0;1.5,-.866,0;2.3956,-3.9549,0;1,-1.7321,0;3.2966,-4.3888,0;4.0481,-2.8282,0;3.2219,-1.3972,0;2.4888,-.717,0;2.3209,-2.9577,0;3.1472,-2.3944,0;3.3151,-.1537,0;2.2811,-1.8944,0;.6852,-3.396,0;6.6763,-3.1327,0;7.1102,-2.2317,0;5.7753,-2.6988,0;7.5441,-1.3308,0;4.1228,-3.8254,0;1.3653,-2.6629,0;4.8744,-2.2649,0;7.9779,-.4298,0;-.25,.433,0;1.231,-5.7971,0;-1,-.866,0;2.5825,-6.4479,0;1.25,.433,0;1.1189,-4.3013,0;-.25,-2.1651,0;3.8218,-5.6029,0;3.4719,-.9641,0;3.6997,-1.5445,0;2.3062,-.2515,0;2.7714,-3.1746,0;3.5967,-.5668,0;3.0334,.2595,0;3.7282,.128,0;2.5311,-1.4613,0;2.0311,-2.3274,0;1.8481,-1.6444,0;1.0517,-3.7361,0;.3186,-3.0559,0;.3451,-3.7625,0;6.4594,-3.5832,0;7.1268,-3.3496,0;7.5607,-2.4487,0;6.6597,-2.0148,0;5.9923,-2.2483,0;5.5584,-3.1493,0;7.9945,-1.5477,0;7.0936,-1.1138,0;4.5733,-4.0424,0;4.837,-1.7663,0;8.4284,-.6467,0;7.5275,-.2128,0;8.1949,.0207,0;
Duplicates	CHEMBL102072_s0_p0_t1;CHEMBL102072_s0_p7_t0;CHEMBL102072_s0_p7_t1;CHEMBL1795027_m1_s0_p0_t1;CHEMBL1795027_m1_s0_p7_t0;CHEMBL1795027_m1_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102072_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102072_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102072_s0_p0_t1.sdf