CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12420 (10185)

Formula C₂₈H₃₄N₂O₄

MW 462.59

InChIKey SALVHVNECODMJP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 6.581

PSA 98.48

MR 142.086

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.59552

PM7_Total_Energy_ev -5451.20568

PM7_Electronic_Energy_ev -53454.16559

PM7_Dipole_Debye 3.82431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.791

PM7_LUMO_Energy_ev -0.616

PM7_COSMO_Area_square_ang 461.49

PM7_COSMO_Volue_cubic_ang 598.52

PM7_Electron_Affinity_ev 0.616

PM7_Ionization_Energy_ev 7.791

PM7_Energy_Gap_ev 7.175

PM7_Global_Hardness_ev 3.5875

PM7_Global_Softness_ev 0.2787456445993031

PM7_Chemical_Potential_ev -4.2035

PM7_Electronigativity_ev 4.2035

PM7_Back_Donation_Energy_ev -0.896875

PM7_Electrophilicity_ev 2.4626358536585364

OPENEYE_Name 1,3,10-trihydroxy-5-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]-11~{H}-benzo[b][1,4]benzodiazepin-6-one

SMILES c1cc2c(c(c1)O)Nc3c(cc(cc3O)O)N(C2=O)CC=C(C)CCC=C(C)CCC=C(C)C

Canonical_SMILES C/C(=CCn1c(=O)c2cccc(c2[nH]c2c1cc(O)cc2O)O)/CC/C=C(/CCC=C(C)C)C

InChI 1/C28H34N2O4/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-30-23-16-21(31)17-25(33)27(23)29-26-22(28(30)34)12-7-13-24(26)32/h7-8,10,12-14,16-17,29,31-33H,5-6,9,11,15H2,1-4H3

InChI_3D 1S/C28H34N2O4/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-30-23-16-21(31)17-25(33)27(23)29-26-22(28(30)34)12-7-13-24(26)32/h7-8,10,12-14,16-17,29,31-33H,5-6,9,11,15H2,1-4H3/b19-10+,20-14+

AuxInfo 1/0/N:20,21,22,23,24,25,1,14,27,15,28,2,3,16,26,4,5,17,18,19,11,6,7,10,12,8,9,13,29,30,33,32,34,31/E:(1,2)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d6;s7;d3s8;s4d5;s5d9;s6;;;;d14;w15;w16;s17;s17;s18;s19;s14;s15;s16;s18s24;s19s25;s8s9;s7s13s26;d13;s10;s11;s12;s1;s2;s3;s4;s5;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s32;s33;s34;/rC:;.7377,.6898,0;.2313,-.9837,0;4.9146,.7195,0;5.451,-.9405,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;1.2003,-1.2778,0;5.6612,.0428,0;4.4941,-1.2472,0;2.3292,1.193,0;6.4492,8.2955,0;6.8214,6.4523,0;4.5246,3.673,0;6.3737,9.2926,0;7.8185,6.5278,0;5.5218,3.7484,0;5.4724,9.7259,0;7.1995,9.8566,0;8.3825,5.702,0;6.0857,2.9226,0;7.3505,7.8623,0;6.3882,5.551,0;4.0914,2.7717,0;8.2518,7.4291,0;5.955,4.6497,0;2.8446,-1.0154,0;3.3333,1.1944,0;1.8935,2.0931,0;1.4306,-2.2509,0;6.6129,.3497,0;4.2837,-2.2248,0;-.4785,.1449,0;.6239,1.1767,0;-.1333,-1.3258,0;5.0185,1.2086,0;5.8217,-1.276,0;6.0363,8.0135,0;6.5394,6.8652,0;4.2427,4.0859,0;5.2558,9.2752,0;5.689,10.1765,0;5.0218,9.9425,0;6.9175,10.2695,0;7.4815,9.4437,0;7.6124,10.1386,0;7.9696,5.42,0;8.7954,5.9839,0;8.6645,5.2891,0;5.6728,2.6406,0;6.4986,3.2046,0;6.3677,2.5097,0;7.1339,7.4116,0;7.5671,8.3129,0;5.9375,5.7676,0;6.8388,5.3344,0;4.5421,2.5551,0;3.6408,2.9883,0;8.4684,7.8797,0;8.7024,7.2125,0;6.4056,4.4331,0;5.5043,4.8663,0;2.8468,-1.5154,0;1.9095,-2.3945,0;6.9838,.0143,0;4.6544,-2.5603,0;

Duplicates DB12420

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12420.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12420.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12420.sdf

Formula	C₂₈H₃₄N₂O₄
MW	462.59
InChIKey	SALVHVNECODMJP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	6.581
PSA	98.48
MR	142.086
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.59552
PM7_Total_Energy_ev	-5451.20568
PM7_Electronic_Energy_ev	-53454.16559
PM7_Dipole_Debye	3.82431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.791
PM7_LUMO_Energy_ev	-0.616
PM7_COSMO_Area_square_ang	461.49
PM7_COSMO_Volue_cubic_ang	598.52
PM7_Electron_Affinity_ev	0.616
PM7_Ionization_Energy_ev	7.791
PM7_Energy_Gap_ev	7.175
PM7_Global_Hardness_ev	3.5875
PM7_Global_Softness_ev	0.2787456445993031
PM7_Chemical_Potential_ev	-4.2035
PM7_Electronigativity_ev	4.2035
PM7_Back_Donation_Energy_ev	-0.896875
PM7_Electrophilicity_ev	2.4626358536585364
OPENEYE_Name	1,3,10-trihydroxy-5-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]-11~{H}-benzo[b][1,4]benzodiazepin-6-one
SMILES	c1cc2c(c(c1)O)Nc3c(cc(cc3O)O)N(C2=O)CC=C(C)CCC=C(C)CCC=C(C)C
Canonical_SMILES	C/C(=CCn1c(=O)c2cccc(c2[nH]c2c1cc(O)cc2O)O)/CC/C=C(/CCC=C(C)C)C
InChI	1/C28H34N2O4/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-30-23-16-21(31)17-25(33)27(23)29-26-22(28(30)34)12-7-13-24(26)32/h7-8,10,12-14,16-17,29,31-33H,5-6,9,11,15H2,1-4H3
InChI_3D	1S/C28H34N2O4/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-30-23-16-21(31)17-25(33)27(23)29-26-22(28(30)34)12-7-13-24(26)32/h7-8,10,12-14,16-17,29,31-33H,5-6,9,11,15H2,1-4H3/b19-10+,20-14+
AuxInfo	1/0/N:20,21,22,23,24,25,1,14,27,15,28,2,3,16,26,4,5,17,18,19,11,6,7,10,12,8,9,13,29,30,33,32,34,31/E:(1,2)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d6;s7;d3s8;s4d5;s5d9;s6;;;;d14;w15;w16;s17;s17;s18;s19;s14;s15;s16;s18s24;s19s25;s8s9;s7s13s26;d13;s10;s11;s12;s1;s2;s3;s4;s5;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s32;s33;s34;/rC:;.7377,.6898,0;.2313,-.9837,0;4.9146,.7195,0;5.451,-.9405,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;1.2003,-1.2778,0;5.6612,.0428,0;4.4941,-1.2472,0;2.3292,1.193,0;6.4492,8.2955,0;6.8214,6.4523,0;4.5246,3.673,0;6.3737,9.2926,0;7.8185,6.5278,0;5.5218,3.7484,0;5.4724,9.7259,0;7.1995,9.8566,0;8.3825,5.702,0;6.0857,2.9226,0;7.3505,7.8623,0;6.3882,5.551,0;4.0914,2.7717,0;8.2518,7.4291,0;5.955,4.6497,0;2.8446,-1.0154,0;3.3333,1.1944,0;1.8935,2.0931,0;1.4306,-2.2509,0;6.6129,.3497,0;4.2837,-2.2248,0;-.4785,.1449,0;.6239,1.1767,0;-.1333,-1.3258,0;5.0185,1.2086,0;5.8217,-1.276,0;6.0363,8.0135,0;6.5394,6.8652,0;4.2427,4.0859,0;5.2558,9.2752,0;5.689,10.1765,0;5.0218,9.9425,0;6.9175,10.2695,0;7.4815,9.4437,0;7.6124,10.1386,0;7.9696,5.42,0;8.7954,5.9839,0;8.6645,5.2891,0;5.6728,2.6406,0;6.4986,3.2046,0;6.3677,2.5097,0;7.1339,7.4116,0;7.5671,8.3129,0;5.9375,5.7676,0;6.8388,5.3344,0;4.5421,2.5551,0;3.6408,2.9883,0;8.4684,7.8797,0;8.7024,7.2125,0;6.4056,4.4331,0;5.5043,4.8663,0;2.8468,-1.5154,0;1.9095,-2.3945,0;6.9838,.0143,0;4.6544,-2.5603,0;
Duplicates	DB12420
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12420.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12420.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12420.sdf