CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12309 (10063)

Formula C₃₄H₃₁N₅O₆

MW 605.65

InChIKey CABBMMXFOOZVMS-RAJZNQOSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.56

logP 5.6219

PSA 139.36

MR 176.39

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.89069

PM7_Total_Energy_ev -7297.20339

PM7_Electronic_Energy_ev -75834.61409

PM7_Dipole_Debye 8.40168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev -0.662

PM7_COSMO_Area_square_ang 565.5

PM7_COSMO_Volue_cubic_ang 711.69

PM7_Electron_Affinity_ev 0.662

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 8.116

PM7_Global_Hardness_ev 4.058

PM7_Global_Softness_ev 0.2464268112370626

PM7_Chemical_Potential_ev -4.72

PM7_Electronigativity_ev 4.72

PM7_Back_Donation_Energy_ev -1.0145

PM7_Electrophilicity_ev 2.7449975357318874

OPENEYE_Name 3-[[(3~{S})-1-[2-(~{N}-isopropylanilino)-2-oxo-ethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid

SMILES c1ccc(cc1)N2c3ccccc3N(C(=O)C(C2=O)NC(=O)Nc4cccc(c4)C(=O)O)CC(=O)N(c5ccccc5)C(C)C

Canonical_SMILES O=C(N[C@@H]1C(=O)N(c2ccccc2)c2c(N(C1=O)CC(=O)N(c1ccccc1)C(C)C)cccc2)Nc1cccc(c1)C(=O)O

InChI 1/C34H31N5O6/c1-22(2)38(25-14-5-3-6-15-25)29(40)21-37-27-18-9-10-19-28(27)39(26-16-7-4-8-17-26)32(42)30(31(37)41)36-34(45)35-24-13-11-12-23(20-24)33(43)44/h3-20,22,30H,21H2,1-2H3,(H,43,44)(H2,35,36,45)/f/h35-36,43H

InChI_3D 1S/C34H31N5O6/c1-22(2)38(25-14-5-3-6-15-25)29(40)21-37-27-18-9-10-19-28(27)39(26-16-7-4-8-17-26)32(42)30(31(37)41)36-34(45)35-24-13-11-12-23(20-24)33(43)44/h3-20,22,30H,21H2,1-2H3,(H,43,44)(H2,35,36,45)/t30-/m0/s1

AuxInfo 1/1/N:31,32,2,1,7,8,3,4,6,5,9,10,17,15,16,11,12,14,13,18,33,34,19,24,23,20,22,21,28,30,26,25,27,29,37,38,36,39,35,43,41,40,42,45,44/E:(1,2)(5,6)(7,8)(14,15)(16,17)(43,44)/F:31,32,2,1,7,8,3,4,6,5,9,10,17,15,16,11,12,14,13,18,33,34,19,24,23,20,22,21,28,30,26,25,27,29,37,38,36,39,35,43,41,40,45,42,44/E:(1,2)(5,6)(7,8)(14,15)(16,17)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d5;d2;s2;;d9;s3;d4;s5;s6;s7;d8;s9;;s10d18;d11s12;d13;d14s21;d15s16;d17s18;;;s19;;;s25s26;;;s28;s31s32;s20s21s25;s22s26s33;s24s29;s29s30;s23s28s34;d25;d26;d27;d28;d29;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s37;s38;s45;/rC:2.2666,-4.801,0;-2.2796,3.4042,0;1.3097,-4.5105,0;3.0006,-4.1218,0;3.9567,-.5076,0;3.9596,.4979,0;-2.0574,4.3793,0;-1.5503,2.72,0;-5.1025,.3853,0;-5.8836,-.2391,0;1.0845,-3.5309,0;2.7754,-3.1421,0;3.0837,-1.0052,0;3.0895,1.006,0;-1.0961,4.6731,0;-.589,3.0138,0;-4.1674,.0164,0;-4.8041,-1.5975,0;-5.7392,-1.2286,0;1.8162,-2.8417,0;2.2192,-.5026,0;2.222,.5029,0;-.357,3.9918,0;-4.0135,-.9768,0;.436,-.9143,0;.4384,.9159,0;-6.523,-1.8496,0;2.0479,3.8213,0;-2.3004,-.7217,0;;2.516,5.2526,0;1.7667,6.452,0;1.8228,2.8469,0;1.5416,5.4777,0;1.4241,-1.1362,0;1.429,1.1418,0;-3.0833,-1.3438,0;-1.3701,-1.0887,0;1.3166,4.5033,0;-.1876,-1.696,0;-.1859,1.6971,0;-6.3772,-2.8389,0;3.0042,4.1135,0;-2.4477,.2674,0;-7.4527,-1.4813,0;2.3786,-5.2883,0;-2.7578,3.2581,0;.9442,-4.8517,0;3.4784,-4.2691,0;4.3887,-.7594,0;4.3936,.7462,0;-2.4235,4.7198,0;-1.6635,2.233,0;-5.1769,.8798,0;-6.3488,-.0556,0;.606,-3.3856,0;3.1424,-2.8026,0;3.0816,-1.5052,0;3.0903,1.506,0;-.985,5.1606,0;-.2243,2.6717,0;-3.7769,.3287,0;-4.732,-2.0923,0;-.391,.3116,0;2.6285,5.7398,0;3.0032,5.1401,0;2.4035,4.7655,0;1.2795,6.5645,0;2.2539,6.3395,0;1.8792,6.9392,0;2.31,2.7344,0;1.3357,2.9594,0;1.0545,5.5902,0;-3.0096,-1.8384,0;-1.2965,-1.5832,0;-7.8447,-1.7918,0;

Duplicates DB12309

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12309.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12309.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12309.sdf

Formula	C₃₄H₃₁N₅O₆
MW	605.65
InChIKey	CABBMMXFOOZVMS-RAJZNQOSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.56
logP	5.6219
PSA	139.36
MR	176.39
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.89069
PM7_Total_Energy_ev	-7297.20339
PM7_Electronic_Energy_ev	-75834.61409
PM7_Dipole_Debye	8.40168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	-0.662
PM7_COSMO_Area_square_ang	565.5
PM7_COSMO_Volue_cubic_ang	711.69
PM7_Electron_Affinity_ev	0.662
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	8.116
PM7_Global_Hardness_ev	4.058
PM7_Global_Softness_ev	0.2464268112370626
PM7_Chemical_Potential_ev	-4.72
PM7_Electronigativity_ev	4.72
PM7_Back_Donation_Energy_ev	-1.0145
PM7_Electrophilicity_ev	2.7449975357318874
OPENEYE_Name	3-[[(3~{S})-1-[2-(~{N}-isopropylanilino)-2-oxo-ethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
SMILES	c1ccc(cc1)N2c3ccccc3N(C(=O)C(C2=O)NC(=O)Nc4cccc(c4)C(=O)O)CC(=O)N(c5ccccc5)C(C)C
Canonical_SMILES	O=C(N[C@@H]1C(=O)N(c2ccccc2)c2c(N(C1=O)CC(=O)N(c1ccccc1)C(C)C)cccc2)Nc1cccc(c1)C(=O)O
InChI	1/C34H31N5O6/c1-22(2)38(25-14-5-3-6-15-25)29(40)21-37-27-18-9-10-19-28(27)39(26-16-7-4-8-17-26)32(42)30(31(37)41)36-34(45)35-24-13-11-12-23(20-24)33(43)44/h3-20,22,30H,21H2,1-2H3,(H,43,44)(H2,35,36,45)/f/h35-36,43H
InChI_3D	1S/C34H31N5O6/c1-22(2)38(25-14-5-3-6-15-25)29(40)21-37-27-18-9-10-19-28(27)39(26-16-7-4-8-17-26)32(42)30(31(37)41)36-34(45)35-24-13-11-12-23(20-24)33(43)44/h3-20,22,30H,21H2,1-2H3,(H,43,44)(H2,35,36,45)/t30-/m0/s1
AuxInfo	1/1/N:31,32,2,1,7,8,3,4,6,5,9,10,17,15,16,11,12,14,13,18,33,34,19,24,23,20,22,21,28,30,26,25,27,29,37,38,36,39,35,43,41,40,42,45,44/E:(1,2)(5,6)(7,8)(14,15)(16,17)(43,44)/F:31,32,2,1,7,8,3,4,6,5,9,10,17,15,16,11,12,14,13,18,33,34,19,24,23,20,22,21,28,30,26,25,27,29,37,38,36,39,35,43,41,40,45,42,44/E:(1,2)(5,6)(7,8)(14,15)(16,17)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d5;d2;s2;;d9;s3;d4;s5;s6;s7;d8;s9;;s10d18;d11s12;d13;d14s21;d15s16;d17s18;;;s19;;;s25s26;;;s28;s31s32;s20s21s25;s22s26s33;s24s29;s29s30;s23s28s34;d25;d26;d27;d28;d29;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s37;s38;s45;/rC:2.2666,-4.801,0;-2.2796,3.4042,0;1.3097,-4.5105,0;3.0006,-4.1218,0;3.9567,-.5076,0;3.9596,.4979,0;-2.0574,4.3793,0;-1.5503,2.72,0;-5.1025,.3853,0;-5.8836,-.2391,0;1.0845,-3.5309,0;2.7754,-3.1421,0;3.0837,-1.0052,0;3.0895,1.006,0;-1.0961,4.6731,0;-.589,3.0138,0;-4.1674,.0164,0;-4.8041,-1.5975,0;-5.7392,-1.2286,0;1.8162,-2.8417,0;2.2192,-.5026,0;2.222,.5029,0;-.357,3.9918,0;-4.0135,-.9768,0;.436,-.9143,0;.4384,.9159,0;-6.523,-1.8496,0;2.0479,3.8213,0;-2.3004,-.7217,0;;2.516,5.2526,0;1.7667,6.452,0;1.8228,2.8469,0;1.5416,5.4777,0;1.4241,-1.1362,0;1.429,1.1418,0;-3.0833,-1.3438,0;-1.3701,-1.0887,0;1.3166,4.5033,0;-.1876,-1.696,0;-.1859,1.6971,0;-6.3772,-2.8389,0;3.0042,4.1135,0;-2.4477,.2674,0;-7.4527,-1.4813,0;2.3786,-5.2883,0;-2.7578,3.2581,0;.9442,-4.8517,0;3.4784,-4.2691,0;4.3887,-.7594,0;4.3936,.7462,0;-2.4235,4.7198,0;-1.6635,2.233,0;-5.1769,.8798,0;-6.3488,-.0556,0;.606,-3.3856,0;3.1424,-2.8026,0;3.0816,-1.5052,0;3.0903,1.506,0;-.985,5.1606,0;-.2243,2.6717,0;-3.7769,.3287,0;-4.732,-2.0923,0;-.391,.3116,0;2.6285,5.7398,0;3.0032,5.1401,0;2.4035,4.7655,0;1.2795,6.5645,0;2.2539,6.3395,0;1.8792,6.9392,0;2.31,2.7344,0;1.3357,2.9594,0;1.0545,5.5902,0;-3.0096,-1.8384,0;-1.2965,-1.5832,0;-7.8447,-1.7918,0;
Duplicates	DB12309
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12309.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12309.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12309.sdf