CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02882_p7_t0 (3159)

Formula C₂₄H₂₁N₄

MW 365.46

InChIKey CUWRVIIPSSUUDJ-XDLTYTQANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 4.2059

PSA 65.78

MR 116.584

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 303.69222

PM7_Total_Energy_ev -3966.84895

PM7_Electronic_Energy_ev -33527.6151

PM7_Dipole_Debye 9.41399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.876

PM7_LUMO_Energy_ev -4.556

PM7_COSMO_Area_square_ang 391.65

PM7_COSMO_Volue_cubic_ang 452.65

PM7_Electron_Affinity_ev 4.556

PM7_Ionization_Energy_ev 11.876

PM7_Energy_Gap_ev 7.32

PM7_Global_Hardness_ev 3.66

PM7_Global_Softness_ev 0.273224043715847

PM7_Chemical_Potential_ev -8.216

PM7_Electronigativity_ev 8.216

PM7_Back_Donation_Energy_ev -0.915

PM7_Electrophilicity_ev 9.221674316939891

OPENEYE_Name [4-[(~{E})-3,3-diphenylprop-2-enylideneamino]cinnolin-3-yl]methylammonium

SMILES c1ccc(cc1)C(=CC=Nc2c3ccccc3nnc2C[NH3+])c4ccccc4

Canonical_SMILES [NH3+]Cc1nnc2c(c1/N=C/C=C(c1ccccc1)c1ccccc1)cccc2

InChI 1/C24H20N4/c25-17-23-24(21-13-7-8-14-22(21)27-28-23)26-16-15-20(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-16H,17,25H2/p+1/fC24H21N4/h25H/q+1

InChI_3D 1S/C24H20N4/c25-17-23-24(21-13-7-8-14-22(21)27-28-23)26-16-15-20(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-16H,17,25H2/p+1/b26-16+

AuxInfo 1/1/N:1,2,4,5,6,7,3,8,10,11,12,13,9,14,21,22,24,16,17,23,15,18,20,19,28,27,25,26/E:(1,2)(3,4,5,6)(9,10,11,12)(18,19)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s15;d19;;s21;s16s17d21;s20;s18;s20d25;s19w22;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s22;s24;s24;s28;s28;s28;/rC:-2.3851,-2.3681,0;.8709,-7.2591,0;;-2.3881,-3.3681,0;-1.5204,-1.8657,0;1.7385,-6.7617,0;.0035,-6.7615,0;0,1.0057,0;.8679,-.4978,0;-1.5176,-3.8708,0;-.6499,-2.3684,0;1.7386,-5.7565,0;.0036,-5.7563,0;.8679,1.5135,0;1.7371,0,0;-.6441,-3.3735,0;.8712,-5.2487,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;1.7374,-3.7488,0;1.7375,-2.7488,0;.8713,-4.2487,0;4.3408,-.4979,0;2.6012,1.5124,0;3.4735,1.0079,0;2.6036,-2.2489,0;5.2067,-.998,0;-2.8181,-2.1181,0;.8709,-7.7591,0;-.4327,-.2506,0;-2.8215,-3.6175,0;-1.5211,-1.3657,0;2.1711,-7.0124,0;-.4292,-7.0121,0;-.4337,1.2544,0;.8677,-.9978,0;-1.5192,-4.3708,0;-.2176,-2.1172,0;2.1724,-5.5078,0;-.4301,-5.5075,0;.8679,2.0135,0;2.1704,-3.9988,0;1.3045,-2.4987,0;4.0907,-.9309,0;4.5908,-.0649,0;5.4568,-.565,0;4.9567,-1.431,0;5.6397,-1.2481,0;

Duplicates DB02882_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02882_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02882_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02882_p7_t0.sdf

Formula	C₂₄H₂₁N₄
MW	365.46
InChIKey	CUWRVIIPSSUUDJ-XDLTYTQANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	4.2059
PSA	65.78
MR	116.584
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	303.69222
PM7_Total_Energy_ev	-3966.84895
PM7_Electronic_Energy_ev	-33527.6151
PM7_Dipole_Debye	9.41399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.876
PM7_LUMO_Energy_ev	-4.556
PM7_COSMO_Area_square_ang	391.65
PM7_COSMO_Volue_cubic_ang	452.65
PM7_Electron_Affinity_ev	4.556
PM7_Ionization_Energy_ev	11.876
PM7_Energy_Gap_ev	7.32
PM7_Global_Hardness_ev	3.66
PM7_Global_Softness_ev	0.273224043715847
PM7_Chemical_Potential_ev	-8.216
PM7_Electronigativity_ev	8.216
PM7_Back_Donation_Energy_ev	-0.915
PM7_Electrophilicity_ev	9.221674316939891
OPENEYE_Name	[4-[(~{E})-3,3-diphenylprop-2-enylideneamino]cinnolin-3-yl]methylammonium
SMILES	c1ccc(cc1)C(=CC=Nc2c3ccccc3nnc2C[NH3+])c4ccccc4
Canonical_SMILES	[NH3+]Cc1nnc2c(c1/N=C/C=C(c1ccccc1)c1ccccc1)cccc2
InChI	1/C24H20N4/c25-17-23-24(21-13-7-8-14-22(21)27-28-23)26-16-15-20(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-16H,17,25H2/p+1/fC24H21N4/h25H/q+1
InChI_3D	1S/C24H20N4/c25-17-23-24(21-13-7-8-14-22(21)27-28-23)26-16-15-20(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-16H,17,25H2/p+1/b26-16+
AuxInfo	1/1/N:1,2,4,5,6,7,3,8,10,11,12,13,9,14,21,22,24,16,17,23,15,18,20,19,28,27,25,26/E:(1,2)(3,4,5,6)(9,10,11,12)(18,19)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s15;d19;;s21;s16s17d21;s20;s18;s20d25;s19w22;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s22;s24;s24;s28;s28;s28;/rC:-2.3851,-2.3681,0;.8709,-7.2591,0;;-2.3881,-3.3681,0;-1.5204,-1.8657,0;1.7385,-6.7617,0;.0035,-6.7615,0;0,1.0057,0;.8679,-.4978,0;-1.5176,-3.8708,0;-.6499,-2.3684,0;1.7386,-5.7565,0;.0036,-5.7563,0;.8679,1.5135,0;1.7371,0,0;-.6441,-3.3735,0;.8712,-5.2487,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;1.7374,-3.7488,0;1.7375,-2.7488,0;.8713,-4.2487,0;4.3408,-.4979,0;2.6012,1.5124,0;3.4735,1.0079,0;2.6036,-2.2489,0;5.2067,-.998,0;-2.8181,-2.1181,0;.8709,-7.7591,0;-.4327,-.2506,0;-2.8215,-3.6175,0;-1.5211,-1.3657,0;2.1711,-7.0124,0;-.4292,-7.0121,0;-.4337,1.2544,0;.8677,-.9978,0;-1.5192,-4.3708,0;-.2176,-2.1172,0;2.1724,-5.5078,0;-.4301,-5.5075,0;.8679,2.0135,0;2.1704,-3.9988,0;1.3045,-2.4987,0;4.0907,-.9309,0;4.5908,-.0649,0;5.4568,-.565,0;4.9567,-1.431,0;5.6397,-1.2481,0;
Duplicates	DB02882_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02882_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02882_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02882_p7_t0.sdf