CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02882_p0_t1 (3158)

Formula C₂₄H₂₀N₄

MW 364.45

InChIKey BEOFXQFWHLTRQK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.12

logP 5.6517

PSA 61.99

MR 115.892

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.18102

PM7_Total_Energy_ev -3958.87498

PM7_Electronic_Energy_ev -33329.1703

PM7_Dipole_Debye 8.01197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.27

PM7_LUMO_Energy_ev -1.646

PM7_COSMO_Area_square_ang 387.75

PM7_COSMO_Volue_cubic_ang 457.41

PM7_Electron_Affinity_ev 1.646

PM7_Ionization_Energy_ev 9.27

PM7_Energy_Gap_ev 7.624

PM7_Global_Hardness_ev 3.812

PM7_Global_Softness_ev 0.2623294858342078

PM7_Chemical_Potential_ev -5.458

PM7_Electronigativity_ev 5.458

PM7_Back_Donation_Energy_ev -0.953

PM7_Electrophilicity_ev 3.907366736621196

OPENEYE_Name (~{E})-~{N}-(3-methanimidoylcinnolin-4-yl)-3,3-diphenyl-propan-1-imine

SMILES c1ccc(cc1)C(c2ccccc2)CC=Nc3c4ccccc4nnc3C=N

Canonical_SMILES N=Cc1nnc2c(c1/N=C/CC(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/h1-14,16-17,20,25H,15H2

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/h1-14,16-17,20,25H,15H2/b25-17+,26-16+

AuxInfo 1/0/N:1,2,4,5,6,7,3,8,10,11,12,13,9,14,23,22,21,16,17,24,15,18,20,19,27,28,25,26/E:(1,2)(3,4,5,6)(9,10,11,12)(18,19)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s15;d19;s20;;s22;s16s17s23;s18;s20d25;w21;s19w22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s22;s23;s23;s24;s27;/rC:-.2911,-4.7486,0;7.2297,-4.7494,0;;.2065,-3.8811,0;.2063,-5.6161,0;6.7321,-5.6169,0;6.7323,-3.8819,0;0,1.0057,0;.8679,-.4978,0;1.2117,-3.8812,0;1.2115,-5.6162,0;5.7269,-5.6168,0;5.7271,-3.8818,0;.8679,1.5135,0;1.7371,0,0;1.7193,-4.7488,0;5.2193,-4.7492,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;4.3408,-.4979,0;3.4696,-2.749,0;3.4694,-3.749,0;3.4693,-4.749,0;2.6012,1.5124,0;3.4735,1.0079,0;5.2069,.002,0;2.6036,-2.2489,0;-.7911,-4.7485,0;7.7297,-4.7495,0;-.4327,-.2506,0;-.0441,-3.4484,0;-.0444,-6.0487,0;6.9827,-6.0496,0;6.983,-3.4493,0;-.4337,1.2544,0;.8677,-.9978,0;1.4605,-3.4475,0;1.4602,-6.05,0;5.4781,-6.0505,0;5.4785,-3.448,0;.8679,2.0135,0;4.3407,-.9979,0;3.9026,-2.4991,0;3.9694,-3.7491,0;2.9694,-3.7489,0;3.4693,-5.249,0;5.6398,-.2481,0;

Duplicates DB02882_p0_t1;DB02882_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02882_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02882_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02882_p0_t1.sdf

Formula	C₂₄H₂₀N₄
MW	364.45
InChIKey	BEOFXQFWHLTRQK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.12
logP	5.6517
PSA	61.99
MR	115.892
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.18102
PM7_Total_Energy_ev	-3958.87498
PM7_Electronic_Energy_ev	-33329.1703
PM7_Dipole_Debye	8.01197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.27
PM7_LUMO_Energy_ev	-1.646
PM7_COSMO_Area_square_ang	387.75
PM7_COSMO_Volue_cubic_ang	457.41
PM7_Electron_Affinity_ev	1.646
PM7_Ionization_Energy_ev	9.27
PM7_Energy_Gap_ev	7.624
PM7_Global_Hardness_ev	3.812
PM7_Global_Softness_ev	0.2623294858342078
PM7_Chemical_Potential_ev	-5.458
PM7_Electronigativity_ev	5.458
PM7_Back_Donation_Energy_ev	-0.953
PM7_Electrophilicity_ev	3.907366736621196
OPENEYE_Name	(~{E})-~{N}-(3-methanimidoylcinnolin-4-yl)-3,3-diphenyl-propan-1-imine
SMILES	c1ccc(cc1)C(c2ccccc2)CC=Nc3c4ccccc4nnc3C=N
Canonical_SMILES	N=Cc1nnc2c(c1/N=C/CC(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/h1-14,16-17,20,25H,15H2
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/h1-14,16-17,20,25H,15H2/b25-17+,26-16+
AuxInfo	1/0/N:1,2,4,5,6,7,3,8,10,11,12,13,9,14,23,22,21,16,17,24,15,18,20,19,27,28,25,26/E:(1,2)(3,4,5,6)(9,10,11,12)(18,19)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s15;d19;s20;;s22;s16s17s23;s18;s20d25;w21;s19w22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s22;s23;s23;s24;s27;/rC:-.2911,-4.7486,0;7.2297,-4.7494,0;;.2065,-3.8811,0;.2063,-5.6161,0;6.7321,-5.6169,0;6.7323,-3.8819,0;0,1.0057,0;.8679,-.4978,0;1.2117,-3.8812,0;1.2115,-5.6162,0;5.7269,-5.6168,0;5.7271,-3.8818,0;.8679,1.5135,0;1.7371,0,0;1.7193,-4.7488,0;5.2193,-4.7492,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;4.3408,-.4979,0;3.4696,-2.749,0;3.4694,-3.749,0;3.4693,-4.749,0;2.6012,1.5124,0;3.4735,1.0079,0;5.2069,.002,0;2.6036,-2.2489,0;-.7911,-4.7485,0;7.7297,-4.7495,0;-.4327,-.2506,0;-.0441,-3.4484,0;-.0444,-6.0487,0;6.9827,-6.0496,0;6.983,-3.4493,0;-.4337,1.2544,0;.8677,-.9978,0;1.4605,-3.4475,0;1.4602,-6.05,0;5.4781,-6.0505,0;5.4785,-3.448,0;.8679,2.0135,0;4.3407,-.9979,0;3.9026,-2.4991,0;3.9694,-3.7491,0;2.9694,-3.7489,0;3.4693,-5.249,0;5.6398,-.2481,0;
Duplicates	DB02882_p0_t1;DB02882_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02882_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02882_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02882_p0_t1.sdf