CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12541_p7 (10308)

Formula C₂₉H₃₅Cl₂FN₃O₃

MW 563.52

InChIKey IDKAKZRYYDCJDU-MYWWCDLCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.49

logP 6.3744

PSA 95.04

MR 155.543

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.78144

PM7_Total_Energy_ev -6473.85222

PM7_Electronic_Energy_ev -67699.64226

PM7_Dipole_Debye 7.24206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.167

PM7_LUMO_Energy_ev -3.648

PM7_COSMO_Area_square_ang 502

PM7_COSMO_Volue_cubic_ang 653.41

PM7_Electron_Affinity_ev 3.648

PM7_Ionization_Energy_ev 12.167

PM7_Energy_Gap_ev 8.519

PM7_Global_Hardness_ev 4.2595

PM7_Global_Softness_ev 0.23476933912431036

PM7_Chemical_Potential_ev -7.9075

PM7_Electronigativity_ev 7.9075

PM7_Back_Donation_Energy_ev -1.064875

PM7_Electrophilicity_ev 7.339893913604883

OPENEYE_Name (2'~{R},3~{R},3'~{S},5'~{S})-6-chloro-3'-(3-chloro-2-fluoro-phenyl)-5'-(2,2-dimethylpropyl)-~{N}-(4-hydroxycyclohexyl)-2-oxo-spiro[indoline-3,4'-pyrrolidin-1-ium]-2'-carboxamide

SMILES c1cc(c(c(c1)Cl)F)C2C([NH2+]C(C23c4ccc(cc4NC3=O)Cl)CC(C)(C)C)C(=O)NC5CCC(CC5)O

Canonical_SMILES O[C@@H]1CC[C@H](CC1)NC(=O)[C@@H]1[NH2+][C@H]([C@]2([C@H]1c1cccc(c1F)Cl)C(=O)Nc1c2ccc(c1)Cl)CC(C)(C)C

InChI 1/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/p+1/fC29H35Cl2FN3O3/h33-35H/q+1

InChI_3D 1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/p+1/t16-,17-,22-,23-,25+,29+/m0/s1

AuxInfo 1/1/N:25,26,27,1,2,4,5,15,16,17,18,3,6,28,11,21,22,8,7,12,9,23,19,10,20,14,13,29,24,37,38,36,32,30,31,35,34,33/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s3;s2;s6d7;d8;s5d6;d4s10;;;;;s15;s16;s8;s14s19;s15s16;s17s18;;s7s13s19s23;;;;s23;s25s26s27s28;s9s13;s20s23;s14s21;d13;d14;s22;s10;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s30;s31;s32;s35;s31;/rC:-.8675,.4975,0;;4.8608,-1.617,0;-.8675,1.5027,0;5.4474,-2.4269,0;4.0447,-3.4429,0;3.8661,-1.7201,0;.8675,.4975,0;3.4581,-2.6331,0;.8675,1.5027,0;5.0393,-3.3399,0;0,2.0104,0;2.2572,-1.5486,0;3.1562,2.2445,0;4.3324,5.2533,0;5.3999,3.8856,0;5.1248,5.8718,0;6.1923,4.5041,0;2.3818,-.3797,0;2.7898,.5333,0;4.474,4.2634,0;6.0588,5.5003,0;3.9907,-.5512,0;3.1239,-1.0499,0;6.5284,-1.3401,0;6.0197,-2.6596,0;5.2089,-.8314,0;4.7002,-2.1509,0;5.6143,-1.7455,0;2.4637,-2.5271,0;3.7842,.4273,0;4.1077,2.5521,0;1.3442,-1.1406,0;2.414,2.9147,0;6.4201,7.2126,0;1.735,2.0001,0;5.626,-4.1497,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;5.0648,-1.1606,0;-1.3012,1.7514,0;5.9447,-2.3754,0;3.8406,-3.8994,0;3.8571,5.0981,0;4.0975,5.6947,0;5.771,3.5505,0;5.134,3.4622,0;4.7528,6.2058,0;5.3883,6.2967,0;6.6685,4.6565,0;6.426,4.062,0;2.0873,-.7838,0;2.3145,.6885,0;3.9743,4.2806,0;6.5585,5.4816,0;4.4664,-.3973,0;6.3257,-.883,0;6.7311,-1.7971,0;6.9855,-1.1374,0;6.4768,-2.4569,0;5.5626,-2.8623,0;6.2224,-3.1167,0;4.7518,-1.0341,0;5.666,-.6286,0;5.0062,-.3743,0;4.9029,-2.608,0;4.2431,-2.3536,0;2.1286,-2.8982,0;4.2815,.4788,0;4.4788,2.217,0;6.8954,7.3678,0;3.7849,.9273,0;

Duplicates DB12541_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12541_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12541_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12541_p7.sdf

Formula	C₂₉H₃₅Cl₂FN₃O₃
MW	563.52
InChIKey	IDKAKZRYYDCJDU-MYWWCDLCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.49
logP	6.3744
PSA	95.04
MR	155.543
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.78144
PM7_Total_Energy_ev	-6473.85222
PM7_Electronic_Energy_ev	-67699.64226
PM7_Dipole_Debye	7.24206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.167
PM7_LUMO_Energy_ev	-3.648
PM7_COSMO_Area_square_ang	502
PM7_COSMO_Volue_cubic_ang	653.41
PM7_Electron_Affinity_ev	3.648
PM7_Ionization_Energy_ev	12.167
PM7_Energy_Gap_ev	8.519
PM7_Global_Hardness_ev	4.2595
PM7_Global_Softness_ev	0.23476933912431036
PM7_Chemical_Potential_ev	-7.9075
PM7_Electronigativity_ev	7.9075
PM7_Back_Donation_Energy_ev	-1.064875
PM7_Electrophilicity_ev	7.339893913604883
OPENEYE_Name	(2'~{R},3~{R},3'~{S},5'~{S})-6-chloro-3'-(3-chloro-2-fluoro-phenyl)-5'-(2,2-dimethylpropyl)-~{N}-(4-hydroxycyclohexyl)-2-oxo-spiro[indoline-3,4'-pyrrolidin-1-ium]-2'-carboxamide
SMILES	c1cc(c(c(c1)Cl)F)C2C([NH2+]C(C23c4ccc(cc4NC3=O)Cl)CC(C)(C)C)C(=O)NC5CCC(CC5)O
Canonical_SMILES	O[C@@H]1CC[C@H](CC1)NC(=O)[C@@H]1[NH2+][C@H]([C@]2([C@H]1c1cccc(c1F)Cl)C(=O)Nc1c2ccc(c1)Cl)CC(C)(C)C
InChI	1/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/p+1/fC29H35Cl2FN3O3/h33-35H/q+1
InChI_3D	1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/p+1/t16-,17-,22-,23-,25+,29+/m0/s1
AuxInfo	1/1/N:25,26,27,1,2,4,5,15,16,17,18,3,6,28,11,21,22,8,7,12,9,23,19,10,20,14,13,29,24,37,38,36,32,30,31,35,34,33/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s3;s2;s6d7;d8;s5d6;d4s10;;;;;s15;s16;s8;s14s19;s15s16;s17s18;;s7s13s19s23;;;;s23;s25s26s27s28;s9s13;s20s23;s14s21;d13;d14;s22;s10;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s30;s31;s32;s35;s31;/rC:-.8675,.4975,0;;4.8608,-1.617,0;-.8675,1.5027,0;5.4474,-2.4269,0;4.0447,-3.4429,0;3.8661,-1.7201,0;.8675,.4975,0;3.4581,-2.6331,0;.8675,1.5027,0;5.0393,-3.3399,0;0,2.0104,0;2.2572,-1.5486,0;3.1562,2.2445,0;4.3324,5.2533,0;5.3999,3.8856,0;5.1248,5.8718,0;6.1923,4.5041,0;2.3818,-.3797,0;2.7898,.5333,0;4.474,4.2634,0;6.0588,5.5003,0;3.9907,-.5512,0;3.1239,-1.0499,0;6.5284,-1.3401,0;6.0197,-2.6596,0;5.2089,-.8314,0;4.7002,-2.1509,0;5.6143,-1.7455,0;2.4637,-2.5271,0;3.7842,.4273,0;4.1077,2.5521,0;1.3442,-1.1406,0;2.414,2.9147,0;6.4201,7.2126,0;1.735,2.0001,0;5.626,-4.1497,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;5.0648,-1.1606,0;-1.3012,1.7514,0;5.9447,-2.3754,0;3.8406,-3.8994,0;3.8571,5.0981,0;4.0975,5.6947,0;5.771,3.5505,0;5.134,3.4622,0;4.7528,6.2058,0;5.3883,6.2967,0;6.6685,4.6565,0;6.426,4.062,0;2.0873,-.7838,0;2.3145,.6885,0;3.9743,4.2806,0;6.5585,5.4816,0;4.4664,-.3973,0;6.3257,-.883,0;6.7311,-1.7971,0;6.9855,-1.1374,0;6.4768,-2.4569,0;5.5626,-2.8623,0;6.2224,-3.1167,0;4.7518,-1.0341,0;5.666,-.6286,0;5.0062,-.3743,0;4.9029,-2.608,0;4.2431,-2.3536,0;2.1286,-2.8982,0;4.2815,.4788,0;4.4788,2.217,0;6.8954,7.3678,0;3.7849,.9273,0;
Duplicates	DB12541_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12541_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12541_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12541_p7.sdf