CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06455 (5857)

Formula C₃₂H₃₁ClN₄O₅

MW 587.07

InChIKey DYLJVOXRWLXDIG-TTYTVIIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 79

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.53

logP 6.1583

PSA 115.57

MR 158.829

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.92831

PM7_Total_Energy_ev -6835.52274

PM7_Electronic_Energy_ev -72828.70523

PM7_Dipole_Debye 5.61313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.188

PM7_LUMO_Energy_ev -1.49

PM7_COSMO_Area_square_ang 521.68

PM7_COSMO_Volue_cubic_ang 665.77

PM7_Electron_Affinity_ev 1.49

PM7_Ionization_Energy_ev 9.188

PM7_Energy_Gap_ev 7.698

PM7_Global_Hardness_ev 3.849

PM7_Global_Softness_ev 0.2598077422707197

PM7_Chemical_Potential_ev -5.339

PM7_Electronigativity_ev 5.339

PM7_Back_Donation_Energy_ev -0.96225

PM7_Electrophilicity_ev 3.7028995843076125

OPENEYE_Name 2-[[1-(7-chloro-4-quinolyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid

SMILES c1cc(c(c(c1)OC)c2cc(nn2c3ccnc4c3ccc(c4)Cl)C(=O)NC5(C6CC7CC(C6)CC5C7)C(=O)O)OC

Canonical_SMILES COc1cccc(c1c1cc(nn1c1ccnc2c1ccc(c2)Cl)C(=O)N[C@]1(C(=O)O)[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3)OC

InChI 1/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40)/f/h35,39H

InChI_3D 1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40)/t17-,18+,19-,20+,32-

AuxInfo 1/1/N:31,32,1,3,4,5,2,6,9,21,22,23,24,25,7,8,26,27,28,29,16,10,12,18,13,17,14,15,11,19,20,30,42,33,36,34,35,37,38,39,40,41/E:(1,2)(4,5)(11,12,13,14)(17,18)(19,20)(27,28)(39,40)(41,42)/F:31,32,1,3,4,5,2,6,9,21,22,23,24,25,7,8,26,27,28,29,16,10,12,18,13,17,14,15,11,19,20,30,42,33,36,34,35,37,39,38,40,41/E:(1,2)(4,5)(11,12,13,14)(17,18)(19,20)(27,28)(41,42)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;d6;s2;;s7s10;s6d10;s3d11;d4s11;s5d7;d8s11;s8;s18;;;;;;;s21s22s23;s21s24s25;s22s24;s23s25;s20s28s29;;;s9d12;d18;s13s17s34;s19s30;d19;d20;s20;s14s31;s15s32;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s31;s31;s31;s32;s32;s32;s36;s39;/rC:6.2608,-1.9275,0;.8707,-.4993,0;5.5173,-1.2587,0;6.0494,-2.9103,0;;3.4805,-.0073,0;.8707,1.5185,0;3.0871,-3.8005,0;3.4848,1.0014,0;1.7371,0,0;4.3532,-2.5454,0;1.7414,1.0089,0;2.6039,-.5053,0;4.5646,-1.5627,0;5.0946,-3.2242,0;0,1.0089,0;3.4005,-2.8493,0;2.0872,-3.7937,0;1.4963,-4.6005,0;2.3972,-7.7742,0;-2.4248,-7.6227,0;-1.0682,-6.0731,0;-.6645,-7.8467,0;-.7809,-6.7247,0;-.4295,-8.3755,0;-1.4736,-7.0631,0;-1.1866,-7.6387,0;.0808,-6.1828,0;.4716,-7.9197,0;.8657,-6.9275,0;2.8718,-1.196,0;5.6258,-4.8728,0;2.6125,1.5125,0;1.7787,-2.842,0;2.5941,-2.2553,0;1.8996,-5.5156,0;.5022,-4.4922,0;3.2538,-7.2583,0;2.4157,-8.774,0;3.8241,-.8907,0;4.8843,-4.2018,0;-.8675,1.5063,0;6.7365,-1.7735,0;.8712,-.9993,0;5.6225,-.7699,0;6.4212,-3.2446,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;3.3787,-4.2066,0;3.9191,1.2491,0;-2.8082,-7.3017,0;-2.5986,-8.0915,0;-.9723,-5.5824,0;-1.5472,-5.9298,0;-1.1002,-8.0921,0;-.5533,-8.3342,0;-.8973,-6.2385,0;-1.2788,-6.6791,0;-.8156,-8.6933,0;-.1562,-8.7941,0;-1.8515,-6.7358,0;-1.3778,-8.1007,0;.2879,-5.7277,0;.8407,-8.257,0;3.0245,-1.6721,0;2.3957,-1.3487,0;2.7192,-.7199,0;5.9613,-4.502,0;5.2903,-5.2435,0;5.9966,-5.2082,0;2.3967,-5.5697,0;2.8533,-9.016,0;

Duplicates DB06455

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06455.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06455.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06455.sdf

Formula	C₃₂H₃₁ClN₄O₅
MW	587.07
InChIKey	DYLJVOXRWLXDIG-TTYTVIIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	79
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.53
logP	6.1583
PSA	115.57
MR	158.829
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.92831
PM7_Total_Energy_ev	-6835.52274
PM7_Electronic_Energy_ev	-72828.70523
PM7_Dipole_Debye	5.61313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.188
PM7_LUMO_Energy_ev	-1.49
PM7_COSMO_Area_square_ang	521.68
PM7_COSMO_Volue_cubic_ang	665.77
PM7_Electron_Affinity_ev	1.49
PM7_Ionization_Energy_ev	9.188
PM7_Energy_Gap_ev	7.698
PM7_Global_Hardness_ev	3.849
PM7_Global_Softness_ev	0.2598077422707197
PM7_Chemical_Potential_ev	-5.339
PM7_Electronigativity_ev	5.339
PM7_Back_Donation_Energy_ev	-0.96225
PM7_Electrophilicity_ev	3.7028995843076125
OPENEYE_Name	2-[[1-(7-chloro-4-quinolyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
SMILES	c1cc(c(c(c1)OC)c2cc(nn2c3ccnc4c3ccc(c4)Cl)C(=O)NC5(C6CC7CC(C6)CC5C7)C(=O)O)OC
Canonical_SMILES	COc1cccc(c1c1cc(nn1c1ccnc2c1ccc(c2)Cl)C(=O)N[C@]1(C(=O)O)[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3)OC
InChI	1/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40)/f/h35,39H
InChI_3D	1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40)/t17-,18+,19-,20+,32-
AuxInfo	1/1/N:31,32,1,3,4,5,2,6,9,21,22,23,24,25,7,8,26,27,28,29,16,10,12,18,13,17,14,15,11,19,20,30,42,33,36,34,35,37,38,39,40,41/E:(1,2)(4,5)(11,12,13,14)(17,18)(19,20)(27,28)(39,40)(41,42)/F:31,32,1,3,4,5,2,6,9,21,22,23,24,25,7,8,26,27,28,29,16,10,12,18,13,17,14,15,11,19,20,30,42,33,36,34,35,37,39,38,40,41/E:(1,2)(4,5)(11,12,13,14)(17,18)(19,20)(27,28)(41,42)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;d6;s2;;s7s10;s6d10;s3d11;d4s11;s5d7;d8s11;s8;s18;;;;;;;s21s22s23;s21s24s25;s22s24;s23s25;s20s28s29;;;s9d12;d18;s13s17s34;s19s30;d19;d20;s20;s14s31;s15s32;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s31;s31;s31;s32;s32;s32;s36;s39;/rC:6.2608,-1.9275,0;.8707,-.4993,0;5.5173,-1.2587,0;6.0494,-2.9103,0;;3.4805,-.0073,0;.8707,1.5185,0;3.0871,-3.8005,0;3.4848,1.0014,0;1.7371,0,0;4.3532,-2.5454,0;1.7414,1.0089,0;2.6039,-.5053,0;4.5646,-1.5627,0;5.0946,-3.2242,0;0,1.0089,0;3.4005,-2.8493,0;2.0872,-3.7937,0;1.4963,-4.6005,0;2.3972,-7.7742,0;-2.4248,-7.6227,0;-1.0682,-6.0731,0;-.6645,-7.8467,0;-.7809,-6.7247,0;-.4295,-8.3755,0;-1.4736,-7.0631,0;-1.1866,-7.6387,0;.0808,-6.1828,0;.4716,-7.9197,0;.8657,-6.9275,0;2.8718,-1.196,0;5.6258,-4.8728,0;2.6125,1.5125,0;1.7787,-2.842,0;2.5941,-2.2553,0;1.8996,-5.5156,0;.5022,-4.4922,0;3.2538,-7.2583,0;2.4157,-8.774,0;3.8241,-.8907,0;4.8843,-4.2018,0;-.8675,1.5063,0;6.7365,-1.7735,0;.8712,-.9993,0;5.6225,-.7699,0;6.4212,-3.2446,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;3.3787,-4.2066,0;3.9191,1.2491,0;-2.8082,-7.3017,0;-2.5986,-8.0915,0;-.9723,-5.5824,0;-1.5472,-5.9298,0;-1.1002,-8.0921,0;-.5533,-8.3342,0;-.8973,-6.2385,0;-1.2788,-6.6791,0;-.8156,-8.6933,0;-.1562,-8.7941,0;-1.8515,-6.7358,0;-1.3778,-8.1007,0;.2879,-5.7277,0;.8407,-8.257,0;3.0245,-1.6721,0;2.3957,-1.3487,0;2.7192,-.7199,0;5.9613,-4.502,0;5.2903,-5.2435,0;5.9966,-5.2082,0;2.3967,-5.5697,0;2.8533,-9.016,0;
Duplicates	DB06455
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06455.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06455.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06455.sdf